CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31+G**

	hartrees
Energy at 0K	-393.789108
Energy at 298.15K	-393.812468
HF Energy	-393.789108
Nuclear repulsion energy	514.500780

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3049	3014	0.00
2	A_g	2969	2935	0.00
3	A_g	2957	2923	0.00
4	A_g	2946	2912	0.00
5	A_g	2941	2907	0.00
6	A_g	2939	2905	0.00
7	A_g	1463	1447	0.00
8	A_g	1454	1437	0.00
9	A_g	1443	1427	0.00
10	A_g	1439	1423	0.00
11	A_g	1435	1418	0.00
12	A_g	1366	1350	0.00
13	A_g	1352	1337	0.00
14	A_g	1349	1334	0.00
15	A_g	1302	1287	0.00
16	A_g	1227	1213	0.00
17	A_g	1122	1109	0.00
18	A_g	1053	1041	0.00
19	A_g	1053	1041	0.00
20	A_g	1010	999	0.00
21	A_g	1002	991	0.00
22	A_g	874	864	0.00
23	A_g	490	484	0.00
24	A_g	349	345	0.00
25	A_g	218	216	0.00
26	A_g	128	126	0.00
27	A_u	3043	3008	108.68
28	A_u	3009	2975	205.32
29	A_u	2997	2963	3.09
30	A_u	2980	2946	0.15
31	A_u	2967	2933	0.11
32	A_u	1455	1438	19.07
33	A_u	1294	1279	0.16
34	A_u	1286	1271	1.04
35	A_u	1250	1236	0.15
36	A_u	1181	1167	0.02
37	A_u	1013	1002	0.14
38	A_u	899	889	0.63
39	A_u	780	771	0.96
40	A_u	719	710	1.87
41	A_u	712	703	6.57
42	A_u	243	240	0.00
43	A_u	153	151	0.00
44	A_u	130	128	0.00
45	A_u	52	51	0.01
46	A_u	32	31	0.00
47	B_g	3043	3008	0.00
48	B_g	3004	2970	0.00
49	B_g	2989	2955	0.00
50	B_g	2972	2938	0.00
51	B_g	2965	2931	0.00
52	B_g	1455	1438	0.00
53	B_g	1295	1280	0.00
54	B_g	1279	1264	0.00
55	B_g	1276	1261	0.00
56	B_g	1215	1202	0.00
57	B_g	1161	1148	0.00
58	B_g	961	950	0.00
59	B_g	836	826	0.00
60	B_g	739	731	0.00
61	B_g	712	704	0.00
62	B_g	242	239	0.00
63	B_g	163	161	0.00
64	B_g	104	103	0.00
65	B_g	79	78	0.00
66	B_u	3049	3014	79.04
67	B_u	2969	2935	97.75
68	B_u	2958	2924	225.85
69	B_u	2952	2918	38.02
70	B_u	2941	2908	4.63
71	B_u	2939	2905	0.30
72	B_u	1465	1449	17.45
73	B_u	1459	1443	2.23
74	B_u	1448	1431	1.41
75	B_u	1439	1422	0.32
76	B_u	1435	1418	0.02
77	B_u	1366	1350	5.96
78	B_u	1354	1339	2.05
79	B_u	1332	1317	1.24
80	B_u	1266	1251	1.20
81	B_u	1189	1176	0.93
82	B_u	1081	1069	7.14
83	B_u	1054	1042	0.33
84	B_u	1035	1024	0.56
85	B_u	973	961	0.00
86	B_u	882	872	4.53
87	B_u	462	456	0.03
88	B_u	391	387	0.16
89	B_u	233	230	0.01
90	B_u	48	47	0.00

Unscaled Zero Point Vibrational Energy (zpe) 64662.8 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 63925.6 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/6-31+G**

A	B	C
0.28131	0.00835	0.00823

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

Geometric Data calculated at PBEPBEultrafine/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.768	0.000
C2	0.000	-0.768	0.000
C3	-1.406	1.386	0.000
C4	1.406	-1.386	0.000
C5	-1.406	2.922	0.000
C6	1.406	-2.922	0.000
C7	-2.812	3.541	0.000
C8	2.812	-3.541	0.000
C9	-2.800	5.076	0.000
C10	2.800	-5.076	0.000
H11	0.559	1.133	0.884
H12	0.559	1.133	-0.884
H13	-0.559	-1.133	0.884
H14	-0.559	-1.133	-0.884
H15	-1.965	1.021	-0.885
H16	-1.965	1.021	0.885
H17	1.965	-1.021	-0.885
H18	1.965	-1.021	0.885
H19	-0.847	3.288	0.884
H20	-0.847	3.288	-0.884
H21	0.847	-3.288	0.884
H22	0.847	-3.288	-0.884
H23	-3.369	3.176	-0.884
H24	-3.369	3.176	0.884
H25	3.369	-3.176	-0.884
H26	3.369	-3.176	0.884
H27	-3.822	5.490	0.000
H28	-2.279	5.470	0.890
H29	-2.279	5.470	-0.890
H30	3.822	-5.490	0.000
H31	2.279	-5.470	0.890
H32	2.279	-5.470	-0.890

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		1.5358	1.5359	2.5724	2.5723	3.9487	3.9493	5.1455	5.1376	6.4797	1.1081	1.1081	2.1696	2.1696	2.1697	2.1697	2.8010	2.8010	2.8018	2.8018	4.2366	4.2366	4.2344	4.2344	5.2617	5.2617	6.0749	5.3007	5.3007	7.3328	6.7008	6.7008
C2	1.5358		2.5724	1.5359	3.9487	2.5723	5.1455	3.9493	6.4797	5.1376	2.1696	2.1696	1.1081	1.1081	2.8010	2.8010	2.1697	2.1697	4.2366	4.2366	2.8018	2.8018	5.2617	5.2617	4.2344	4.2344	7.3328	6.7008	6.7008	6.0749	5.3007	5.3007
C3	1.5359	2.5724		3.9489	1.5358	5.1447	2.5731	6.4861	3.9439	7.7100	2.1696	2.1696	2.8009	2.8009	1.1081	1.1081	4.2359	4.2359	2.1703	2.1703	5.2636	5.2636	2.7996	2.7996	6.6630	6.6630	4.7621	4.2702	4.2702	8.6379	7.8347	7.8347
C4	2.5724	1.5359	3.9489		5.1447	1.5358	6.4861	2.5731	7.7100	3.9439	2.8009	2.8009	2.1696	2.1696	4.2359	4.2359	1.1081	1.1081	5.2636	5.2636	2.1703	2.1703	6.6630	6.6630	2.7996	2.7996	8.6379	7.8347	7.8347	4.7621	4.2702	4.2702
C5	2.5723	3.9487	1.5358	5.1447		6.4854	1.5360	7.7178	2.5653	9.0361	2.8008	2.8008	4.2357	4.2357	2.1696	2.1696	5.2628	5.2628	1.1082	1.1082	6.6649	6.6649	2.1678	2.1678	7.7953	7.7953	3.5258	2.8369	2.8369	9.9042	9.2088	9.2088
C6	3.9487	2.5723	5.1447	1.5358	6.4854		7.7178	1.5360	9.0361	2.5653	4.2357	4.2357	2.8008	2.8008	5.2628	5.2628	2.1696	2.1696	6.6649	6.6649	1.1082	1.1082	7.7953	7.7953	2.1678	2.1678	9.9042	9.2088	9.2088	3.5258	2.8369	2.8369
C7	3.9493	5.1455	2.5731	6.4861	1.5360	7.7178		9.0437	1.5343	10.2830	4.2360	4.2360	5.2636	5.2636	2.8017	2.8017	6.6647	6.6647	2.1691	2.1691	7.7980	7.7980	1.1070	1.1070	9.1709	9.1709	2.1949	2.1901	2.1901	11.2058	10.3883	10.3883
C8	5.1455	3.9493	6.4861	2.5731	7.7178	1.5360	9.0437		10.2830	1.5343	5.2636	5.2636	4.2360	4.2360	6.6647	6.6647	2.8017	2.8017	7.7980	7.7980	2.1691	2.1691	9.1709	9.1709	1.1070	1.1070	11.2058	10.3883	10.3883	2.1949	2.1901	2.1901
C9	5.1376	6.4797	3.9439	7.7100	2.5653	9.0361	1.5343	10.2830		11.5932	5.2543	5.2543	6.6595	6.6595	4.2327	4.2327	7.7884	7.7884	2.7911	2.7911	9.1668	9.1668	2.1713	2.1713	10.3404	10.3404	1.1030	1.1042	1.1042	12.4691	11.7389	11.7389
C10	6.4797	5.1376	7.7100	3.9439	9.0361	2.5653	10.2830	1.5343	11.5932		6.6595	6.6595	5.2543	5.2543	7.7884	7.7884	4.2327	4.2327	9.1668	9.1668	2.7911	2.7911	10.3404	10.3404	2.1713	2.1713	12.4691	11.7389	11.7389	1.1030	1.1042	1.1042
H11	1.1081	2.1696	2.1696	2.8009	2.8008	4.2357	4.2360	5.2636	5.2543	6.6595		1.7689	2.5263	3.0841	3.0841	2.5263	3.1221	2.5725	2.5732	3.1226	4.4300	4.7701	4.7676	4.4275	5.4396	5.1442	6.2417	5.1833	5.4786	7.4359	6.8235	7.0504
H12	1.1081	2.1696	2.1696	2.8009	2.8008	4.2357	4.2360	5.2636	5.2543	6.6595	1.7689		3.0841	2.5263	2.5263	3.0841	2.5725	3.1221	3.1226	2.5732	4.7701	4.4300	4.4275	4.7676	5.1442	5.4396	6.2417	5.4786	5.1833	7.4359	7.0504	6.8235
H13	2.1696	1.1081	2.8009	2.1696	4.2357	2.8008	5.2636	4.2360	6.6595	5.2543	2.5263	3.0841		1.7689	3.1221	2.5725	3.0841	2.5263	4.4300	4.7701	2.5732	3.1226	5.4396	5.1442	4.7676	4.4275	7.4359	6.8235	7.0504	6.2417	5.1833	5.4786
H14	2.1696	1.1081	2.8009	2.1696	4.2357	2.8008	5.2636	4.2360	6.6595	5.2543	3.0841	2.5263	1.7689		2.5725	3.1221	2.5263	3.0841	4.7701	4.4300	3.1226	2.5732	5.1442	5.4396	4.4275	4.7676	7.4359	7.0504	6.8235	6.2417	5.4786	5.1833
H15	2.1697	2.8010	1.1081	4.2359	2.1696	5.2628	2.8017	6.6647	4.2327	7.7884	3.0841	2.5263	3.1221	2.5725		1.7691	4.4293	4.7695	3.0846	2.5269	5.4413	5.1457	2.5716	3.1209	6.7875	7.0141	4.9193	4.8000	4.4600	8.7561	7.9563	7.7558
H16	2.1697	2.8010	1.1081	4.2359	2.1696	5.2628	2.8017	6.6647	4.2327	7.7884	2.5263	3.0841	2.5725	3.1221	1.7691		4.7695	4.4293	2.5269	3.0846	5.1457	5.4413	3.1209	2.5716	7.0141	6.7875	4.9193	4.4600	4.8000	8.7561	7.7558	7.9563
H17	2.8010	2.1697	4.2359	1.1081	5.2628	2.1696	6.6647	2.8017	7.7884	4.2327	3.1221	2.5725	3.0841	2.5263	4.4293	4.7695		1.7691	5.4413	5.1457	3.0846	2.5269	6.7875	7.0141	2.5716	3.1209	8.7561	7.9563	7.7558	4.9193	4.8000	4.4600
H18	2.8010	2.1697	4.2359	1.1081	5.2628	2.1696	6.6647	2.8017	7.7884	4.2327	2.5725	3.1221	2.5263	3.0841	4.7695	4.4293	1.7691		5.1457	5.4413	2.5269	3.0846	7.0141	6.7875	3.1209	2.5716	8.7561	7.7558	7.9563	4.9193	4.4600	4.8000
H19	2.8018	4.2366	2.1703	5.2636	1.1082	6.6649	2.1691	7.7980	2.7911	9.1668	2.5732	3.1226	4.4300	4.7701	3.0846	2.5269	5.4413	5.1457		1.7690	6.7904	7.0170	3.0819	2.5242	7.9174	7.7174	3.8052	2.6101	3.1562	9.9817	9.2993	9.4671
H20	2.8018	4.2366	2.1703	5.2636	1.1082	6.6649	2.1691	7.7980	2.7911	9.1668	3.1226	2.5732	4.7701	4.4300	2.5269	3.0846	5.1457	5.4413	1.7690		7.0170	6.7904	2.5242	3.0819	7.7174	7.9174	3.8052	3.1562	2.6101	9.9817	9.4671	9.2993
H21	4.2366	2.8018	5.2636	2.1703	6.6649	1.1082	7.7980	2.1691	9.1668	2.7911	4.4300	4.7701	2.5732	3.1226	5.4413	5.1457	3.0846	2.5269	6.7904	7.0170		1.7690	7.9174	7.7174	3.0819	2.5242	9.9817	9.2993	9.4671	3.8052	2.6101	3.1562
H22	4.2366	2.8018	5.2636	2.1703	6.6649	1.1082	7.7980	2.1691	9.1668	2.7911	4.7701	4.4300	3.1226	2.5732	5.1457	5.4413	2.5269	3.0846	7.0170	6.7904	1.7690		7.7174	7.9174	2.5242	3.0819	9.9817	9.4671	9.2993	3.8052	3.1562	2.6101
H23	4.2344	5.2617	2.7996	6.6630	2.1678	7.7953	1.1070	9.1709	2.1713	10.3404	4.7676	4.4275	5.4396	5.1442	2.5716	3.1209	6.7875	7.0141	3.0819	2.5242	7.9174	7.7174		1.7676	9.2600	9.4272	2.5182	3.0983	2.5403	11.2956	10.4787	10.3275
H24	4.2344	5.2617	2.7996	6.6630	2.1678	7.7953	1.1070	9.1709	2.1713	10.3404	4.4275	4.7676	5.1442	5.4396	3.1209	2.5716	7.0141	6.7875	2.5242	3.0819	7.7174	7.9174	1.7676		9.4272	9.2600	2.5182	2.5403	3.0983	11.2956	10.3275	10.4787
H25	5.2617	4.2344	6.6630	2.7996	7.7953	2.1678	9.1709	1.1070	10.3404	2.1713	5.4396	5.1442	4.7676	4.4275	6.7875	7.0141	2.5716	3.1209	7.9174	7.7174	3.0819	2.5242	9.2600	9.4272		1.7676	11.2956	10.4787	10.3275	2.5182	3.0983	2.5403
H26	5.2617	4.2344	6.6630	2.7996	7.7953	2.1678	9.1709	1.1070	10.3404	2.1713	5.1442	5.4396	4.4275	4.7676	7.0141	6.7875	3.1209	2.5716	7.7174	7.9174	2.5242	3.0819	9.4272	9.2600	1.7676		11.2956	10.3275	10.4787	2.5182	2.5403	3.0983
H27	6.0749	7.3328	4.7621	8.6379	3.5258	9.9042	2.1949	11.2058	1.1030	12.4691	6.2417	6.2417	7.4359	7.4359	4.9193	4.9193	8.7561	8.7561	3.8052	3.8052	9.9817	9.9817	2.5182	2.5182	11.2956	11.2956		1.7814	1.7814	13.3787	12.5754	12.5754
H28	5.3007	6.7008	4.2702	7.8347	2.8369	9.2088	2.1901	10.3883	1.1042	11.7389	5.1833	5.4786	6.8235	7.0504	4.8000	4.4600	7.9563	7.7558	2.6101	3.1562	9.2993	9.4671	3.0983	2.5403	10.4787	10.3275	1.7814		1.7802	12.5754	11.8520	11.9850
H29	5.3007	6.7008	4.2702	7.8347	2.8369	9.2088	2.1901	10.3883	1.1042	11.7389	5.4786	5.1833	7.0504	6.8235	4.4600	4.8000	7.7558	7.9563	3.1562	2.6101	9.4671	9.2993	2.5403	3.0983	10.3275	10.4787	1.7814	1.7802		12.5754	11.9850	11.8520
H30	7.3328	6.0749	8.6379	4.7621	9.9042	3.5258	11.2058	2.1949	12.4691	1.1030	7.4359	7.4359	6.2417	6.2417	8.7561	8.7561	4.9193	4.9193	9.9817	9.9817	3.8052	3.8052	11.2956	11.2956	2.5182	2.5182	13.3787	12.5754	12.5754		1.7814	1.7814
H31	6.7008	5.3007	7.8347	4.2702	9.2088	2.8369	10.3883	2.1901	11.7389	1.1042	6.8235	7.0504	5.1833	5.4786	7.9563	7.7558	4.8000	4.4600	9.2993	9.4671	2.6101	3.1562	10.4787	10.3275	3.0983	2.5403	12.5754	11.8520	11.9850	1.7814		1.7802
H32	6.7008	5.3007	7.8347	4.2702	9.2088	2.8369	10.3883	2.1901	11.7389	1.1042	7.0504	6.8235	5.4786	5.1833	7.7558	7.9563	4.4600	4.8000	9.4671	9.2993	3.1562	2.6101	10.3275	10.4787	2.5403	3.0983	12.5754	11.9850	11.8520	1.7814	1.7802

picture of Decane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.743	C1	C2	H13	109.224
C1	C2	H14	109.224	C1	C3	C5	113.736
C1	C3	H15	109.224	C1	C3	H16	109.224
C2	C1	C3	113.743	C2	C1	H11	109.224
C2	C1	H12	109.224	C2	C4	C6	113.736
C2	C4	H17	109.224	C2	C4	H18	109.224
C3	C1	H11	109.219	C3	C1	H12	109.219
C3	C5	C7	113.782	C3	C5	H19	109.272
C3	C5	H20	109.272	C4	C2	H13	109.219
C4	C2	H14	109.219	C4	C6	C8	113.782
C4	C6	H21	109.272	C4	C6	H22	109.272
C5	C3	H15	109.219	C5	C3	H16	109.219
C5	C7	C9	113.337	C5	C7	H23	109.126
C5	C7	H24	109.126	C6	C4	H17	109.219
C6	C4	H18	109.219	C6	C8	C10	113.337
C6	C8	H25	109.126	C6	C8	H26	109.126
C7	C5	H19	109.158	C7	C5	H20	109.158
C7	C9	H27	111.623	C7	C9	H28	111.166
C7	C9	H29	111.166	C8	C6	H21	109.158
C8	C6	H22	109.158	C8	C10	H30	111.623
C8	C10	H31	111.166	C8	C10	H32	111.166
C9	C7	H23	109.518	C9	C7	H24	109.518
C10	C8	H25	109.518	C10	C8	H26	109.518
H11	C1	H12	105.917	H13	C2	H14	105.917
H15	C3	H16	105.924	H17	C4	H18	105.924
H19	C5	H20	105.900	H21	C6	H22	105.900
H23	C7	H24	105.950	H25	C8	H26	105.950
H27	C9	H28	107.627	H27	C9	H29	107.627
H28	C9	H29	107.431	H30	C10	H31	107.627
H30	C10	H32	107.627	H31	C10	H32	107.431

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.192
2	C	-0.192
3	C	-0.281
4	C	-0.281
5	C	-0.378
6	C	-0.378
7	C	-0.174
8	C	-0.174
9	C	-0.776
10	C	-0.776
11	H	0.162
12	H	0.162
13	H	0.162
14	H	0.162
15	H	0.162
16	H	0.162
17	H	0.162
18	H	0.162
19	H	0.162
20	H	0.162
21	H	0.162
22	H	0.162
23	H	0.164
24	H	0.164
25	H	0.164
26	H	0.164
27	H	0.166
28	H	0.168
29	H	0.168
30	H	0.166
31	H	0.168
32	H	0.168

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	-70.312	-0.124	0.000
y	-0.124	-71.830	0.000
z	0.000	0.000	-68.253

Traceless
	x	y	z
x	-0.270	-0.124	0.000
y	-0.124	-2.547	0.000
z	0.000	0.000	2.818

Polar
3z²-r²	5.635
x²-y²	1.518
xy	-0.124
xz	0.000
yz	0.000

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

	x	y	z
x	18.874	-3.011	0.000
y	-3.011	22.264	0.000
z	0.000	0.000	15.533

<r²> (average value of r²) Å²

<r²>	1275.915
(<r²>)^1/2	35.720

All results from a given calculation for C₁₀H₂₂ (Decane)

using model chemistry: PBEPBEultrafine/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for C₁₀H₂₂ (Decane)