CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_G

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-394.340336
Energy at 298.15K	-394.363991
HF Energy	-394.340336
Nuclear repulsion energy	515.874070

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3110	2979	0.00
2	A_g	3041	2913	0.00
3	A_g	3027	2900	0.00
4	A_g	3016	2889	0.00
5	A_g	3012	2886	0.00
6	A_g	3009	2882	0.00
7	A_g	1543	1478	0.00
8	A_g	1532	1468	0.00
9	A_g	1520	1456	0.00
10	A_g	1516	1453	0.00
11	A_g	1513	1449	0.00
12	A_g	1441	1381	0.00
13	A_g	1425	1365	0.00
14	A_g	1421	1361	0.00
15	A_g	1371	1314	0.00
16	A_g	1292	1238	0.00
17	A_g	1161	1113	0.00
18	A_g	1073	1028	0.00
19	A_g	1072	1027	0.00
20	A_g	1042	999	0.00
21	A_g	1020	977	0.00
22	A_g	899	862	0.00
23	A_g	503	481	0.00
24	A_g	360	344	0.00
25	A_g	222	213	0.00
26	A_g	132	127	0.00
27	A_u	3105	2975	140.64
28	A_u	3076	2947	213.47
29	A_u	3060	2932	5.78
30	A_u	3042	2914	0.01
31	A_u	3031	2903	0.07
32	A_u	1530	1466	11.47
33	A_u	1353	1296	0.07
34	A_u	1346	1290	0.69
35	A_u	1310	1255	0.09
36	A_u	1240	1188	0.03
37	A_u	1058	1014	0.13
38	A_u	938	898	0.56
39	A_u	811	777	0.83
40	A_u	746	714	1.52
41	A_u	738	707	6.27
42	A_u	250	240	0.00
43	A_u	155	149	0.00
44	A_u	132	126	0.00
45	A_u	54	51	0.00
46	A_u	32	30	0.00
47	B_g	3105	2975	0.00
48	B_g	3069	2940	0.00
49	B_g	3051	2923	0.00
50	B_g	3034	2907	0.00
51	B_g	3030	2903	0.00
52	B_g	1530	1466	0.00
53	B_g	1354	1298	0.00
54	B_g	1340	1283	0.00
55	B_g	1335	1279	0.00
56	B_g	1275	1221	0.00
57	B_g	1220	1169	0.00
58	B_g	1004	961	0.00
59	B_g	871	834	0.00
60	B_g	768	736	0.00
61	B_g	738	707	0.00
62	B_g	249	239	0.00
63	B_g	167	160	0.00
64	B_g	107	103	0.00
65	B_g	80	76	0.00
66	B_u	3110	2979	90.89
67	B_u	3041	2913	87.49
68	B_u	3029	2902	232.88
69	B_u	3022	2895	8.30
70	B_u	3011	2885	3.35
71	B_u	3009	2883	0.03
72	B_u	1545	1481	5.56
73	B_u	1538	1473	1.42
74	B_u	1526	1462	0.84
75	B_u	1516	1452	0.60
76	B_u	1513	1449	0.02
77	B_u	1441	1381	1.98
78	B_u	1427	1367	1.16
79	B_u	1402	1343	2.22
80	B_u	1333	1277	2.89
81	B_u	1249	1197	6.20
82	B_u	1124	1077	4.52
83	B_u	1074	1029	0.20
84	B_u	1054	1010	0.28
85	B_u	993	951	0.03
86	B_u	910	872	3.20
87	B_u	475	455	0.04
88	B_u	399	383	0.14
89	B_u	240	230	0.02
90	B_u	50	48	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66817.8 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 64011.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/6-31G*

A	B	C
0.28329	0.00838	0.00826

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.767	0.000
C2	-0.000	-0.767	0.000
C3	-1.406	1.381	0.000
C4	1.406	-1.381	0.000
C5	-1.406	2.915	0.000
C6	1.406	-2.915	0.000
C7	-2.812	3.530	0.000
C8	2.812	-3.530	0.000
C9	-2.802	5.062	0.000
C10	2.802	-5.062	0.000
H11	0.554	1.130	0.878
H12	0.554	1.130	-0.878
H13	-0.554	-1.130	0.878
H14	-0.554	-1.130	-0.878
H15	-1.960	1.019	-0.878
H16	-1.960	1.019	0.878
H17	1.960	-1.019	-0.878
H18	1.960	-1.019	0.878
H19	-0.852	3.279	0.878
H20	-0.852	3.279	-0.878
H21	0.852	-3.279	0.878
H22	0.852	-3.279	-0.878
H23	-3.365	3.168	-0.878
H24	-3.365	3.168	0.878
H25	3.365	-3.168	-0.878
H26	3.365	-3.168	0.878
H27	-3.820	5.470	0.000
H28	-2.286	5.455	0.885
H29	-2.286	5.455	-0.885
H30	3.820	-5.470	0.000
H31	2.286	-5.455	0.885
H32	2.286	-5.455	-0.885

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24	H25	H26	H27	H28	H29	H30	H31	H32
C1		1.5342	1.5343	2.5675	2.5675	3.9417	3.9420	5.1353	5.1284	6.4679	1.1002	1.1002	2.1628	2.1628	2.1628	2.1628	2.7934	2.7934	2.7943	2.7943	4.2272	4.2272	4.2257	4.2257	5.2512	5.2512	6.0585	5.2904	5.2904	7.3136	6.6878	6.6878
C2	1.5342		2.5675	1.5343	3.9417	2.5675	5.1353	3.9420	6.4679	5.1284	2.1628	2.1628	1.1002	1.1002	2.7934	2.7934	2.1628	2.1628	4.2272	4.2272	2.7943	2.7943	5.2512	5.2512	4.2257	4.2257	7.3136	6.6878	6.6878	6.0585	5.2904	5.2904
C3	1.5343	2.5675		3.9419	1.5341	5.1350	2.5678	6.4737	3.9369	7.6959	2.1628	2.1628	2.7933	2.7933	1.1003	1.1003	4.2264	4.2264	2.1634	2.1634	5.2526	5.2526	2.7927	2.7927	6.6501	6.6501	4.7479	4.2609	4.2609	8.6165	7.8200	7.8200
C4	2.5675	1.5343	3.9419		5.1350	1.5341	6.4737	2.5678	7.6959	3.9369	2.7933	2.7933	2.1628	2.1628	4.2264	4.2264	1.1003	1.1003	5.2526	5.2526	2.1634	2.1634	6.6501	6.6501	2.7927	2.7927	8.6165	7.8200	7.8200	4.7479	4.2609	4.2609
C5	2.5675	3.9417	1.5341	5.1350		6.4734	1.5342	7.7027	2.5609	9.0195	2.7933	2.7933	4.2262	4.2262	2.1626	2.1626	5.2516	5.2516	1.1004	1.1004	6.6515	6.6515	2.1615	2.1615	7.7804	7.7804	3.5144	2.8299	2.8299	9.8802	9.1914	9.1914
C6	3.9417	2.5675	5.1350	1.5341	6.4734		7.7027	1.5342	9.0195	2.5609	4.2262	4.2262	2.7933	2.7933	5.2516	5.2516	2.1626	2.1626	6.6515	6.6515	1.1004	1.1004	7.7804	7.7804	2.1615	2.1615	9.8802	9.1914	9.1914	3.5144	2.8299	2.8299
C7	3.9420	5.1353	2.5678	6.4737	1.5342	7.7027		9.0259	1.5322	10.2637	4.2264	4.2264	5.2519	5.2519	2.7936	2.7936	6.6508	6.6508	2.1621	2.1621	7.7820	7.7820	1.0994	1.0994	9.1531	9.1531	2.1860	2.1830	2.1830	11.1791	10.3685	10.3685
C8	5.1353	3.9420	6.4737	2.5678	7.7027	1.5342	9.0259		10.2637	1.5322	5.2519	5.2519	4.2264	4.2264	6.6508	6.6508	2.7936	2.7936	7.7820	7.7820	2.1621	2.1621	9.1531	9.1531	1.0994	1.0994	11.1791	10.3685	10.3685	2.1860	2.1830	2.1830
C9	5.1284	6.4679	3.9369	7.6959	2.5609	9.0195	1.5322	10.2637		11.5721	5.2442	5.2442	6.6458	6.6458	4.2228	4.2228	7.7736	7.7736	2.7846	2.7846	9.1490	9.1490	2.1629	2.1629	10.3215	10.3215	1.0961	1.0971	1.0971	12.4408	11.7171	11.7171
C10	6.4679	5.1284	7.6959	3.9369	9.0195	2.5609	10.2637	1.5322	11.5721		6.6458	6.6458	5.2442	5.2442	7.7736	7.7736	4.2228	4.2228	9.1490	9.1490	2.7846	2.7846	10.3215	10.3215	2.1629	2.1629	12.4408	11.7171	11.7171	1.0961	1.0971	1.0971
H11	1.1002	2.1628	2.1628	2.7933	2.7933	4.2262	4.2264	5.2519	5.2442	6.6458		1.7569	2.5171	3.0696	3.0696	2.5171	3.1111	2.5676	2.5685	3.1119	4.4190	4.7555	4.7538	4.4174	5.4270	5.1349	6.2240	5.1746	5.4667	7.4155	6.8091	7.0336
H12	1.1002	2.1628	2.1628	2.7933	2.7933	4.2262	4.2264	5.2519	5.2442	6.6458	1.7569		3.0696	2.5171	2.5171	3.0696	2.5676	3.1111	3.1119	2.5685	4.7555	4.4190	4.4174	4.7538	5.1349	5.4270	6.2240	5.4667	5.1746	7.4155	7.0336	6.8091
H13	2.1628	1.1002	2.7933	2.1628	4.2262	2.7933	5.2519	4.2264	6.6458	5.2442	2.5171	3.0696		1.7569	3.1111	2.5676	3.0696	2.5171	4.4190	4.7555	2.5685	3.1119	5.4270	5.1349	4.7538	4.4174	7.4155	6.8091	7.0336	6.2240	5.1746	5.4667
H14	2.1628	1.1002	2.7933	2.1628	4.2262	2.7933	5.2519	4.2264	6.6458	5.2442	3.0696	2.5171	1.7569		2.5676	3.1111	2.5171	3.0696	4.7555	4.4190	3.1119	2.5685	5.1349	5.4270	4.4174	4.7538	7.4155	7.0336	6.8091	6.2240	5.4667	5.1746
H15	2.1628	2.7934	1.1003	4.2264	2.1626	5.2516	2.7936	6.6508	4.2228	7.7736	3.0696	2.5171	3.1111	2.5676		1.7569	4.4182	4.7547	3.0700	2.5176	5.4283	5.1361	2.5673	3.1107	6.7736	6.9976	4.9034	4.7854	4.4488	8.7338	7.9404	7.7422
H16	2.1628	2.7934	1.1003	4.2264	2.1626	5.2516	2.7936	6.6508	4.2228	7.7736	2.5171	3.0696	2.5676	3.1111	1.7569		4.7547	4.4182	2.5176	3.0700	5.1361	5.4283	3.1107	2.5673	6.9976	6.7736	4.9034	4.4488	4.7854	8.7338	7.7422	7.9404
H17	2.7934	2.1628	4.2264	1.1003	5.2516	2.1626	6.6508	2.7936	7.7736	4.2228	3.1111	2.5676	3.0696	2.5171	4.4182	4.7547		1.7569	5.4283	5.1361	3.0700	2.5176	6.7736	6.9976	2.5673	3.1107	8.7338	7.9404	7.7422	4.9034	4.7854	4.4488
H18	2.7934	2.1628	4.2264	1.1003	5.2516	2.1626	6.6508	2.7936	7.7736	4.2228	2.5676	3.1111	2.5171	3.0696	4.7547	4.4182	1.7569		5.1361	5.4283	2.5176	3.0700	6.9976	6.7736	3.1107	2.5673	8.7338	7.7422	7.9404	4.9034	4.4488	4.7854
H19	2.7943	4.2272	2.1634	5.2526	1.1004	6.6515	2.1621	7.7820	2.7846	9.1490	2.5685	3.1119	4.4190	4.7555	3.0700	2.5176	5.4283	5.1361		1.7570	6.7760	7.0001	3.0680	2.5154	7.9011	7.7034	3.7918	2.6061	3.1465	9.9569	9.2810	9.4470
H20	2.7943	4.2272	2.1634	5.2526	1.1004	6.6515	2.1621	7.7820	2.7846	9.1490	3.1119	2.5685	4.7555	4.4190	2.5176	3.0700	5.1361	5.4283	1.7570		7.0001	6.7760	2.5154	3.0680	7.7034	7.9011	3.7918	3.1465	2.6061	9.9569	9.4470	9.2810
H21	4.2272	2.7943	5.2526	2.1634	6.6515	1.1004	7.7820	2.1621	9.1490	2.7846	4.4190	4.7555	2.5685	3.1119	5.4283	5.1361	3.0700	2.5176	6.7760	7.0001		1.7570	7.9011	7.7034	3.0680	2.5154	9.9569	9.2810	9.4470	3.7918	2.6061	3.1465
H22	4.2272	2.7943	5.2526	2.1634	6.6515	1.1004	7.7820	2.1621	9.1490	2.7846	4.7555	4.4190	3.1119	2.5685	5.1361	5.4283	2.5176	3.0700	7.0001	6.7760	1.7570		7.7034	7.9011	2.5154	3.0680	9.9569	9.4470	9.2810	3.7918	3.1465	2.6061
H23	4.2257	5.2512	2.7927	6.6501	2.1615	7.7804	1.0994	9.1531	2.1629	10.3215	4.7538	4.4174	5.4270	5.1349	2.5673	3.1107	6.7736	6.9976	3.0680	2.5154	7.9011	7.7034		1.7561	9.2425	9.4079	2.5057	3.0831	2.5296	11.2691	10.4591	10.3095
H24	4.2257	5.2512	2.7927	6.6501	2.1615	7.7804	1.0994	9.1531	2.1629	10.3215	4.4174	4.7538	5.1349	5.4270	3.1107	2.5673	6.9976	6.7736	2.5154	3.0680	7.7034	7.9011	1.7561		9.4079	9.2425	2.5057	2.5296	3.0831	11.2691	10.3095	10.4591
H25	5.2512	4.2257	6.6501	2.7927	7.7804	2.1615	9.1531	1.0994	10.3215	2.1629	5.4270	5.1349	4.7538	4.4174	6.7736	6.9976	2.5673	3.1107	7.9011	7.7034	3.0680	2.5154	9.2425	9.4079		1.7561	11.2691	10.4591	10.3095	2.5057	3.0831	2.5296
H26	5.2512	4.2257	6.6501	2.7927	7.7804	2.1615	9.1531	1.0994	10.3215	2.1629	5.1349	5.4270	4.4174	4.7538	6.9976	6.7736	3.1107	2.5673	7.7034	7.9011	2.5154	3.0680	9.4079	9.2425	1.7561		11.2691	10.3095	10.4591	2.5057	2.5296	3.0831
H27	6.0585	7.3136	4.7479	8.6165	3.5144	9.8802	2.1860	11.1791	1.0961	12.4408	6.2240	6.2240	7.4155	7.4155	4.9034	4.9034	8.7338	8.7338	3.7918	3.7918	9.9569	9.9569	2.5057	2.5057	11.2691	11.2691		1.7706	1.7706	13.3430	12.5467	12.5467
H28	5.2904	6.6878	4.2609	7.8200	2.8299	9.1914	2.1830	10.3685	1.0971	11.7171	5.1746	5.4667	6.8091	7.0336	4.7854	4.4488	7.9404	7.7422	2.6061	3.1465	9.2810	9.4470	3.0831	2.5296	10.4591	10.3095	1.7706		1.7693	12.5467	11.8298	11.9614
H29	5.2904	6.6878	4.2609	7.8200	2.8299	9.1914	2.1830	10.3685	1.0971	11.7171	5.4667	5.1746	7.0336	6.8091	4.4488	4.7854	7.7422	7.9404	3.1465	2.6061	9.4470	9.2810	2.5296	3.0831	10.3095	10.4591	1.7706	1.7693		12.5467	11.9614	11.8298
H30	7.3136	6.0585	8.6165	4.7479	9.8802	3.5144	11.1791	2.1860	12.4408	1.0961	7.4155	7.4155	6.2240	6.2240	8.7338	8.7338	4.9034	4.9034	9.9569	9.9569	3.7918	3.7918	11.2691	11.2691	2.5057	2.5057	13.3430	12.5467	12.5467		1.7706	1.7706
H31	6.6878	5.2904	7.8200	4.2609	9.1914	2.8299	10.3685	2.1830	11.7171	1.0971	6.8091	7.0336	5.1746	5.4667	7.9404	7.7422	4.7854	4.4488	9.2810	9.4470	2.6061	3.1465	10.4591	10.3095	3.0831	2.5296	12.5467	11.8298	11.9614	1.7706		1.7693
H32	6.6878	5.2904	7.8200	4.2609	9.1914	2.8299	10.3685	2.1830	11.7171	1.0971	7.0336	6.8091	5.4667	5.1746	7.7422	7.9404	4.4488	4.7854	9.4470	9.2810	3.1465	2.6061	10.3095	10.4591	2.5296	3.0831	12.5467	11.9614	11.8298	1.7706	1.7693

picture of Decane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.593	C1	C2	H13	109.253
C1	C2	H14	109.253	C1	C3	C5	113.597
C1	C3	H15	109.253	C1	C3	H16	109.253
C2	C1	C3	113.593	C2	C1	H11	109.253
C2	C1	H12	109.253	C2	C4	C6	113.597
C2	C4	H17	109.253	C2	C4	H18	109.253
C3	C1	H11	109.251	C3	C1	H12	109.251
C3	C5	C7	113.622	C3	C5	H19	109.301
C3	C5	H20	109.301	C4	C2	H13	109.251
C4	C2	H14	109.251	C4	C6	C8	113.622
C4	C6	H21	109.301	C4	C6	H22	109.301
C5	C3	H15	109.248	C5	C3	H16	109.248
C5	C7	C9	113.265	C5	C7	H23	109.209
C5	C7	H24	109.209	C6	C4	H17	109.248
C6	C4	H18	109.248	C6	C8	C10	113.265
C6	C8	H25	109.209	C6	C8	H26	109.209
C7	C5	H19	109.193	C7	C5	H20	109.193
C7	C9	H27	111.474	C7	C9	H28	111.175
C7	C9	H29	111.175	C8	C6	H21	109.193
C8	C6	H22	109.193	C8	C10	H30	111.474
C8	C10	H31	111.175	C8	C10	H32	111.175
C9	C7	H23	109.447	C9	C7	H24	109.447
C10	C8	H25	109.447	C10	C8	H26	109.447
H11	C1	H12	105.957	H13	C2	H14	105.957
H15	C3	H16	105.960	H17	C4	H18	105.960
H19	C5	H20	105.947	H21	C6	H22	105.947
H23	C7	H24	106.007	H25	C8	H26	106.007
H27	C9	H28	107.673	H27	C9	H29	107.673
H28	C9	H29	107.482	H30	C10	H31	107.673
H30	C10	H32	107.673	H31	C10	H32	107.482

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.252
2	C	-0.252
3	C	-0.252
4	C	-0.252
5	C	-0.245
6	C	-0.245
7	C	-0.246
8	C	-0.246
9	C	-0.441
10	C	-0.441
11	H	0.126
12	H	0.126
13	H	0.126
14	H	0.126
15	H	0.126
16	H	0.126
17	H	0.126
18	H	0.126
19	H	0.126
20	H	0.126
21	H	0.126
22	H	0.126
23	H	0.129
24	H	0.129
25	H	0.129
26	H	0.129
27	H	0.141
28	H	0.141
29	H	0.141
30	H	0.141
31	H	0.141
32	H	0.141

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-68.464	0.239	0.000
y	0.239	-69.842	0.000
z	0.000	0.000	-66.820

Traceless
	x	y	z
x	-0.133	0.239	0.000
y	0.239	-2.200	0.000
z	0.000	0.000	2.333

Polar
3z²-r²	4.666
x²-y²	1.378
xy	0.239
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	16.007	-2.851	0.000
y	-2.851	18.896	0.000
z	0.000	0.000	13.890

<r²> (average value of r²) Å²

<r²>	1269.875
(<r²>)^1/2	35.635

All results from a given calculation for C₁₀H₂₂ (Decane)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C10H22 (Decane)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for C₁₀H₂₂ (Decane)