CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-393.760912
Energy at 298.15K	-393.784354
HF Energy	-393.760912
Nuclear repulsion energy	514.491438

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 PBEPBEultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3048	3030	0.00
2	A_g	2963	2946	0.00
3	A_g	2950	2933	0.00
4	A_g	2939	2922	0.00
5	A_g	2935	2918	0.00
6	A_g	2932	2915	0.00
7	A_g	1434	1426	0.00
8	A_g	1424	1416	0.00
9	A_g	1412	1404	0.00
10	A_g	1410	1401	0.00
11	A_g	1405	1397	0.00
12	A_g	1353	1345	0.00
13	A_g	1348	1340	0.00
14	A_g	1343	1335	0.00
15	A_g	1292	1285	0.00
16	A_g	1217	1210	0.00
17	A_g	1123	1117	0.00
18	A_g	1062	1056	0.00
19	A_g	1062	1056	0.00
20	A_g	1016	1010	0.00
21	A_g	1010	1004	0.00
22	A_g	877	872	0.00
23	A_g	491	488	0.00
24	A_g	349	347	0.00
25	A_g	220	218	0.00
26	A_g	127	127	0.00
27	A_u	3039	3022	93.36
28	A_u	3002	2985	200.29
29	A_u	2990	2973	3.53
30	A_u	2972	2955	0.12
31	A_u	2959	2942	0.12
32	A_u	1420	1412	12.67
33	A_u	1283	1276	0.11
34	A_u	1276	1268	0.66
35	A_u	1240	1233	0.03
36	A_u	1170	1164	0.10
37	A_u	1005	1000	0.19
38	A_u	893	887	0.76
39	A_u	777	772	1.06
40	A_u	722	718	3.86
41	A_u	720	716	6.09
42	A_u	249	248	0.00
43	A_u	156	155	0.00
44	A_u	132	131	0.00
45	A_u	55	55	0.00
46	A_u	32	31	0.00
47	B_g	3039	3022	0.00
48	B_g	2997	2980	0.00
49	B_g	2981	2964	0.00
50	B_g	2964	2947	0.00
51	B_g	2957	2940	0.00
52	B_g	1420	1412	0.00
53	B_g	1284	1277	0.00
54	B_g	1268	1261	0.00
55	B_g	1266	1259	0.00
56	B_g	1205	1198	0.00
57	B_g	1152	1145	0.00
58	B_g	954	948	0.00
59	B_g	831	826	0.00
60	B_g	739	735	0.00
61	B_g	719	714	0.00
62	B_g	248	247	0.00
63	B_g	168	167	0.00
64	B_g	108	108	0.00
65	B_g	79	79	0.00
66	B_u	3048	3030	67.76
67	B_u	2963	2945	77.94
68	B_u	2951	2933	200.98
69	B_u	2944	2927	43.96
70	B_u	2935	2917	4.88
71	B_u	2933	2916	0.29
72	B_u	1437	1429	7.92
73	B_u	1430	1422	1.47
74	B_u	1418	1410	0.76
75	B_u	1409	1401	0.58
76	B_u	1406	1397	0.01
77	B_u	1352	1344	0.43
78	B_u	1348	1340	2.79
79	B_u	1323	1315	2.10
80	B_u	1255	1248	2.93
81	B_u	1179	1172	7.09
82	B_u	1079	1073	2.94
83	B_u	1063	1056	0.19
84	B_u	1045	1039	0.39
85	B_u	983	977	0.00
86	B_u	884	879	4.13
87	B_u	462	459	0.05
88	B_u	393	391	0.13
89	B_u	232	231	0.02
90	B_u	48	48	0.00

Unscaled Zero Point Vibrational Energy (zpe) 64364.4 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 63991.1 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.28041	0.00837	0.00825

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

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	-1.402	1.387	0.000
C4	1.402	-1.387	0.000
C5	-1.402	2.920	0.000
C6	1.402	-2.920	0.000
C7	-2.804	3.541	0.000
C8	2.804	-3.541	0.000
C9	-2.791	5.072	0.000
C10	2.791	-5.072	0.000
H11	0.565	1.134	0.887
H12	0.565	1.134	-0.887
H13	-0.565	-1.134	0.887
H14	-0.565	-1.134	-0.887
H15	-1.967	1.019	-0.887
H16	-1.967	1.019	0.887
H17	1.967	-1.019	-0.887
H18	1.967	-1.019	0.887
H19	-0.838	3.288	0.887
H20	-0.838	3.288	-0.887
H21	0.838	-3.288	0.887
H22	0.838	-3.288	-0.887
H23	-3.367	3.172	-0.887
H24	-3.367	3.172	0.887
H25	3.367	-3.172	-0.887
H26	3.367	-3.172	0.887
H27	-3.818	5.492	0.000
H28	-2.267	5.471	0.894
H29	-2.267	5.471	-0.894
H30	3.818	-5.492	0.000
H31	2.267	-5.471	0.894
H32	2.267	-5.471	-0.894

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		1.5331	1.5332	2.5696	2.5695	3.9440	3.9445	5.1396	5.1308	6.4711	1.1142	1.1142	2.1723	2.1723	2.1723	2.1723	2.8006	2.8006	2.8014	2.8014	4.2344	4.2344	4.2315	4.2315	5.2565	5.2565	6.0744	5.2976	5.2976	7.3305	6.6961	6.6961
C2	1.5331		2.5696	1.5332	3.9440	2.5695	5.1396	3.9445	6.4711	5.1308	2.1723	2.1723	1.1142	1.1142	2.8006	2.8006	2.1723	2.1723	4.2344	4.2344	2.8014	2.8014	5.2565	5.2565	4.2315	4.2315	7.3305	6.6961	6.6961	6.0744	5.2976	5.2976
C3	1.5332	2.5696		3.9441	1.5330	5.1391	2.5700	6.4786	3.9380	7.7004	2.1724	2.1724	2.8006	2.8006	1.1142	1.1142	4.2337	4.2337	2.1728	2.1728	5.2592	5.2592	2.7986	2.7986	6.6563	6.6563	4.7627	4.2689	4.2689	8.6345	7.8283	7.8283
C4	2.5696	1.5332	3.9441		5.1391	1.5330	6.4786	2.5700	7.7004	3.9380	2.8006	2.8006	2.1724	2.1724	4.2337	4.2337	1.1142	1.1142	5.2592	5.2592	2.1728	2.1728	6.6563	6.6563	2.7986	2.7986	8.6345	7.8283	7.8283	4.7627	4.2689	4.2689
C5	2.5695	3.9440	1.5330	5.1391		6.4780	1.5334	7.7091	2.5613	9.0248	2.8008	2.8008	4.2335	4.2335	2.1723	2.1723	5.2584	5.2584	1.1144	1.1144	6.6591	6.6591	2.1702	2.1702	7.7867	7.7867	3.5282	2.8377	2.8377	9.8992	9.2009	9.2009
C6	3.9440	2.5695	5.1391	1.5330	6.4780		7.7091	1.5334	9.0248	2.5613	4.2335	4.2335	2.8008	2.8008	5.2584	5.2584	2.1723	2.1723	6.6591	6.6591	1.1144	1.1144	7.7867	7.7867	2.1702	2.1702	9.8992	9.2009	9.2009	3.5282	2.8377	2.8377
C7	3.9445	5.1396	2.5700	6.4786	1.5334	7.7091		9.0332	1.5310	10.2704	4.2342	4.2342	5.2589	5.2589	2.8013	2.8013	6.6588	6.6588	2.1722	2.1722	7.7900	7.7900	1.1133	1.1133	9.1608	9.1608	2.1983	2.1936	2.1936	11.1994	10.3786	10.3786
C8	5.1396	3.9445	6.4786	2.5700	7.7091	1.5334	9.0332		10.2704	1.5310	5.2589	5.2589	4.2342	4.2342	6.6588	6.6588	2.8013	2.8013	7.7900	7.7900	2.1722	2.1722	9.1608	9.1608	1.1133	1.1133	11.1994	10.3786	10.3786	2.1983	2.1936	2.1936
C9	5.1308	6.4711	3.9380	7.7004	2.5613	9.0248	1.5310	10.2704		11.5780	5.2492	5.2492	6.6525	6.6525	4.2297	4.2297	7.7796	7.7796	2.7901	2.7901	9.1566	9.1566	2.1743	2.1743	10.3276	10.3276	1.1088	1.1105	1.1105	12.4602	11.7269	11.7269
C10	6.4711	5.1308	7.7004	3.9380	9.0248	2.5613	10.2704	1.5310	11.5780		6.6525	6.6525	5.2492	5.2492	7.7796	7.7796	4.2297	4.2297	9.1566	9.1566	2.7901	2.7901	10.3276	10.3276	2.1743	2.1743	12.4602	11.7269	11.7269	1.1088	1.1105	1.1105
H11	1.1142	2.1723	2.1724	2.8006	2.8008	4.2335	4.2342	5.2589	5.2492	6.6525		1.7748	2.5338	3.0935	3.0936	2.5339	3.1227	2.5694	2.5704	3.1236	4.4307	4.7729	4.7703	4.4280	5.4350	5.1371	6.2433	5.1789	5.4767	7.4342	6.8204	7.0491
H12	1.1142	2.1723	2.1724	2.8006	2.8008	4.2335	4.2342	5.2589	5.2492	6.6525	1.7748		3.0935	2.5338	2.5339	3.0936	2.5694	3.1227	3.1236	2.5704	4.7729	4.4307	4.4280	4.7703	5.1371	5.4350	6.2433	5.4767	5.1789	7.4342	7.0491	6.8204
H13	2.1723	1.1142	2.8006	2.1724	4.2335	2.8008	5.2589	4.2342	6.6525	5.2492	2.5338	3.0935		1.7748	3.1227	2.5694	3.0936	2.5339	4.4307	4.7729	2.5704	3.1236	5.4350	5.1371	4.7703	4.4280	7.4342	6.8204	7.0491	6.2433	5.1789	5.4767
H14	2.1723	1.1142	2.8006	2.1724	4.2335	2.8008	5.2589	4.2342	6.6525	5.2492	3.0935	2.5338	1.7748		2.5694	3.1227	2.5339	3.0936	4.7729	4.4307	3.1236	2.5704	5.1371	5.4350	4.4280	4.7703	7.4342	7.0491	6.8204	6.2433	5.4767	5.1789
H15	2.1723	2.8006	1.1142	4.2337	2.1723	5.2584	2.8013	6.6588	4.2297	7.7796	3.0936	2.5339	3.1227	2.5694		1.7748	4.4300	4.7723	3.0941	2.5344	5.4376	5.1397	2.5678	3.1213	6.7828	7.0110	4.9209	4.8039	4.4615	8.7539	7.9504	7.7483
H16	2.1723	2.8006	1.1142	4.2337	2.1723	5.2584	2.8013	6.6588	4.2297	7.7796	2.5339	3.0936	2.5694	3.1227	1.7748		4.7723	4.4300	2.5344	3.0941	5.1397	5.4376	3.1213	2.5678	7.0110	6.7828	4.9209	4.4615	4.8039	8.7539	7.7483	7.9504
H17	2.8006	2.1723	4.2337	1.1142	5.2584	2.1723	6.6588	2.8013	7.7796	4.2297	3.1227	2.5694	3.0936	2.5339	4.4300	4.7723		1.7748	5.4376	5.1397	3.0941	2.5344	6.7828	7.0110	2.5678	3.1213	8.7539	7.9504	7.7483	4.9209	4.8039	4.4615
H18	2.8006	2.1723	4.2337	1.1142	5.2584	2.1723	6.6588	2.8013	7.7796	4.2297	2.5694	3.1227	2.5339	3.0936	4.7723	4.4300	1.7748		5.1397	5.4376	2.5344	3.0941	7.0110	6.7828	3.1213	2.5678	8.7539	7.7483	7.9504	4.9209	4.4615	4.8039
H19	2.8014	4.2344	2.1728	5.2592	1.1144	6.6591	2.1722	7.7900	2.7901	9.1566	2.5704	3.1236	4.4307	4.7729	3.0941	2.5344	5.4376	5.1397		1.7750	6.7864	7.0147	3.0916	2.5316	7.9091	7.7075	3.8107	2.6086	3.1588	9.9770	9.2926	9.4618
H20	2.8014	4.2344	2.1728	5.2592	1.1144	6.6591	2.1722	7.7900	2.7901	9.1566	3.1236	2.5704	4.7729	4.4307	2.5344	3.0941	5.1397	5.4376	1.7750		7.0147	6.7864	2.5316	3.0916	7.7075	7.9091	3.8107	3.1588	2.6086	9.9770	9.4618	9.2926
H21	4.2344	2.8014	5.2592	2.1728	6.6591	1.1144	7.7900	2.1722	9.1566	2.7901	4.4307	4.7729	2.5704	3.1236	5.4376	5.1397	3.0941	2.5344	6.7864	7.0147		1.7750	7.9091	7.7075	3.0916	2.5316	9.9770	9.2926	9.4618	3.8107	2.6086	3.1588
H22	4.2344	2.8014	5.2592	2.1728	6.6591	1.1144	7.7900	2.1722	9.1566	2.7901	4.7729	4.4307	3.1236	2.5704	5.1397	5.4376	2.5344	3.0941	7.0147	6.7864	1.7750		7.7075	7.9091	2.5316	3.0916	9.9770	9.4618	9.2926	3.8107	3.1588	2.6086
H23	4.2315	5.2565	2.7986	6.6563	2.1702	7.7867	1.1133	9.1608	2.1743	10.3276	4.7703	4.4280	5.4350	5.1371	2.5678	3.1213	6.7828	7.0110	3.0916	2.5316	7.9091	7.7075		1.7741	9.2506	9.4192	2.5242	3.1090	2.5484	11.2893	10.4687	10.3161
H24	4.2315	5.2565	2.7986	6.6563	2.1702	7.7867	1.1133	9.1608	2.1743	10.3276	4.4280	4.7703	5.1371	5.4350	3.1213	2.5678	7.0110	6.7828	2.5316	3.0916	7.7075	7.9091	1.7741		9.4192	9.2506	2.5242	2.5484	3.1090	11.2893	10.3161	10.4687
H25	5.2565	4.2315	6.6563	2.7986	7.7867	2.1702	9.1608	1.1133	10.3276	2.1743	5.4350	5.1371	4.7703	4.4280	6.7828	7.0110	2.5678	3.1213	7.9091	7.7075	3.0916	2.5316	9.2506	9.4192		1.7741	11.2893	10.4687	10.3161	2.5242	3.1090	2.5484
H26	5.2565	4.2315	6.6563	2.7986	7.7867	2.1702	9.1608	1.1133	10.3276	2.1743	5.1371	5.4350	4.4280	4.7703	7.0110	6.7828	3.1213	2.5678	7.7075	7.9091	2.5316	3.0916	9.4192	9.2506	1.7741		11.2893	10.3161	10.4687	2.5242	2.5484	3.1090
H27	6.0744	7.3305	4.7627	8.6345	3.5282	9.8992	2.1983	11.1994	1.1088	12.4602	6.2433	6.2433	7.4342	7.4342	4.9209	4.9209	8.7539	8.7539	3.8107	3.8107	9.9770	9.9770	2.5242	2.5242	11.2893	11.2893		1.7901	1.7901	13.3761	12.5691	12.5691
H28	5.2976	6.6961	4.2689	7.8283	2.8377	9.2009	2.1936	10.3786	1.1105	11.7269	5.1789	5.4767	6.8204	7.0491	4.8039	4.4615	7.9504	7.7483	2.6086	3.1588	9.2926	9.4618	3.1090	2.5484	10.4687	10.3161	1.7901		1.7876	12.5691	11.8431	11.9772
H29	5.2976	6.6961	4.2689	7.8283	2.8377	9.2009	2.1936	10.3786	1.1105	11.7269	5.4767	5.1789	7.0491	6.8204	4.4615	4.8039	7.7483	7.9504	3.1588	2.6086	9.4618	9.2926	2.5484	3.1090	10.3161	10.4687	1.7901	1.7876		12.5691	11.9772	11.8431
H30	7.3305	6.0744	8.6345	4.7627	9.8992	3.5282	11.1994	2.1983	12.4602	1.1088	7.4342	7.4342	6.2433	6.2433	8.7539	8.7539	4.9209	4.9209	9.9770	9.9770	3.8107	3.8107	11.2893	11.2893	2.5242	2.5242	13.3761	12.5691	12.5691		1.7901	1.7901
H31	6.6961	5.2976	7.8283	4.2689	9.2009	2.8377	10.3786	2.1936	11.7269	1.1105	6.8204	7.0491	5.1789	5.4767	7.9504	7.7483	4.8039	4.4615	9.2926	9.4618	2.6086	3.1588	10.4687	10.3161	3.1090	2.5484	12.5691	11.8431	11.9772	1.7901		1.7876
H32	6.6961	5.2976	7.8283	4.2689	9.2009	2.8377	10.3786	2.1936	11.7269	1.1105	7.0491	6.8204	5.4767	5.1789	7.7483	7.9504	4.4615	4.8039	9.4618	9.2926	3.1588	2.6086	10.3161	10.4687	2.5484	3.1090	12.5691	11.9772	11.8431	1.7901	1.7876

picture of Decane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.859	C1	C2	H13	109.263
C1	C2	H14	109.263	C1	C3	C5	113.863
C1	C3	H15	109.260	C1	C3	H16	109.260
C2	C1	C3	113.859	C2	C1	H11	109.263
C2	C1	H12	109.263	C2	C4	C6	113.863
C2	C4	H17	109.260	C2	C4	H18	109.260
C3	C1	H11	109.270	C3	C1	H12	109.270
C3	C5	C7	113.887	C3	C5	H19	109.302
C3	C5	H20	109.302	C4	C2	H13	109.270
C4	C2	H14	109.270	C4	C6	C8	113.887
C4	C6	H21	109.302	C4	C6	H22	109.302
C5	C3	H15	109.270	C5	C3	H16	109.270
C5	C7	C9	113.405	C5	C7	H23	109.131
C5	C7	H24	109.131	C6	C4	H17	109.270
C6	C4	H18	109.270	C6	C8	C10	113.405
C6	C8	H25	109.131	C6	C8	H26	109.131
C7	C5	H19	109.221	C7	C5	H20	109.221
C7	C9	H27	111.769	C7	C9	H28	111.294
C7	C9	H29	111.294	C8	C6	H21	109.221
C8	C6	H22	109.221	C8	C10	H30	111.769
C8	C10	H31	111.294	C8	C10	H32	111.294
C9	C7	H23	109.617	C9	C7	H24	109.617
C10	C8	H25	109.617	C10	C8	H26	109.617
H11	C1	H12	105.586	H13	C2	H14	105.586
H15	C3	H16	105.587	H17	C4	H18	105.587
H19	C5	H20	105.575	H21	C6	H22	105.575
H23	C7	H24	105.646	H25	C8	H26	105.646
H27	C9	H28	107.529	H27	C9	H29	107.529
H28	C9	H29	107.198	H30	C10	H31	107.529
H30	C10	H32	107.529	H31	C10	H32	107.198

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.033
2	C	-0.033
3	C	-0.033
4	C	-0.033
5	C	-0.037
6	C	-0.037
7	C	-0.068
8	C	-0.068
9	C	-0.044
10	C	-0.044
11	H	0.015
12	H	0.015
13	H	0.015
14	H	0.015
15	H	0.015
16	H	0.015
17	H	0.015
18	H	0.015
19	H	0.015
20	H	0.015
21	H	0.015
22	H	0.015
23	H	0.019
24	H	0.019
25	H	0.019
26	H	0.019
27	H	0.025
28	H	0.030
29	H	0.030
30	H	0.025
31	H	0.030
32	H	0.030

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	-69.021	-0.002	0.000
y	-0.002	-70.268	0.000
z	0.000	0.000	-67.646

Traceless
	x	y	z
x	-0.064	-0.002	0.000
y	-0.002	-1.934	0.000
z	0.000	0.000	1.998

Polar
3z²-r²	3.996
x²-y²	1.247
xy	-0.002
xz	0.000
yz	0.000

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

	x	y	z
x	17.815	-3.310	0.000
y	-3.310	21.387	0.000
z	0.000	0.000	15.007

<r²> (average value of r²) Å²

<r²>	1272.833
(<r²>)^1/2	35.677

All results from a given calculation for C₁₀H₂₂ (Decane)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C10H22 (Decane)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₂₂ (Decane)