CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-67.696235
Energy at 298.15K	-67.720424
HF Energy	-67.696235
Nuclear repulsion energy	295.190156

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 HF/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3271	2938	0.00
2	A_g	3216	2888	0.00
3	A_g	3207	2880	0.00
4	A_g	3206	2879	0.00
5	A_g	3198	2872	0.00
6	A_g	3195	2869	0.00
7	A_g	1637	1470	0.00
8	A_g	1630	1464	0.00
9	A_g	1618	1453	0.00
10	A_g	1618	1453	0.00
11	A_g	1613	1449	0.00
12	A_g	1571	1410	0.00
13	A_g	1555	1397	0.00
14	A_g	1534	1378	0.00
15	A_g	1466	1317	0.00
16	A_g	1374	1234	0.00
17	A_g	1241	1115	0.00
18	A_g	1140	1024	0.00
19	A_g	1138	1022	0.00
20	A_g	1112	998	0.00
21	A_g	1083	973	0.00
22	A_g	953	856	0.00
23	A_g	529	475	0.00
24	A_g	380	341	0.00
25	A_g	234	210	0.00
26	A_g	141	126	0.00
27	A_u	3280	2946	607.68
28	A_u	3268	2935	94.58
29	A_u	3248	2916	4.52
30	A_u	3230	2900	0.02
31	A_u	3220	2891	0.18
32	A_u	1625	1460	11.09
33	A_u	1451	1303	0.00
34	A_u	1442	1295	0.99
35	A_u	1397	1254	0.22
36	A_u	1310	1176	0.01
37	A_u	1119	1005	0.11
38	A_u	980	880	0.26
39	A_u	842	756	0.35
40	A_u	767	688	0.92
41	A_u	756	679	3.86
42	A_u	261	234	0.00
43	A_u	163	146	0.00
44	A_u	140	126	0.00
45	A_u	56	50	0.00
46	A_u	34	31	0.01
47	B_g	3279	2944	0.00
48	B_g	3258	2925	0.00
49	B_g	3238	2908	0.00
50	B_g	3223	2894	0.00
51	B_g	3219	2890	0.00
52	B_g	1625	1460	0.00
53	B_g	1453	1305	0.00
54	B_g	1439	1292	0.00
55	B_g	1427	1281	0.00
56	B_g	1356	1218	0.00
57	B_g	1267	1138	0.00
58	B_g	1054	947	0.00
59	B_g	907	815	0.00
60	B_g	794	713	0.00
61	B_g	757	680	0.00
62	B_g	260	234	0.00
63	B_g	176	158	0.00
64	B_g	112	101	0.00
65	B_g	86	77	0.00
66	B_u	3271	2938	196.25
67	B_u	3215	2887	114.11
68	B_u	3210	2883	395.68
69	B_u	3202	2876	48.48
70	B_u	3200	2874	2.15
71	B_u	3195	2869	3.73
72	B_u	1638	1471	7.75
73	B_u	1635	1468	0.54
74	B_u	1624	1458	0.28
75	B_u	1615	1451	0.92
76	B_u	1614	1449	0.00
77	B_u	1564	1405	1.00
78	B_u	1548	1390	0.87
79	B_u	1506	1352	2.24
80	B_u	1421	1276	3.93
81	B_u	1327	1192	10.39
82	B_u	1197	1075	0.97
83	B_u	1141	1025	0.27
84	B_u	1117	1003	0.41
85	B_u	1059	951	0.01
86	B_u	963	865	2.25
87	B_u	501	450	0.01
88	B_u	420	377	0.13
89	B_u	254	228	0.00
90	B_u	54	49	0.00

Unscaled Zero Point Vibrational Energy (zpe) 70934.6 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 63699.2 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 HF/CEP-31G*

A	B	C
0.28155	0.00836	0.00825

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.770	0.000
C2	0.000	-0.770	0.000
C3	-1.418	1.373	0.000
C4	1.418	-1.373	0.000
C5	-1.418	2.913	0.000
C6	1.418	-2.913	0.000
C7	-2.834	3.520	0.000
C8	2.834	-3.520	0.000
C9	-2.819	5.060	0.000
C10	2.819	-5.060	0.000
H11	0.546	1.132	0.876
H12	0.546	1.132	-0.876
H13	-0.546	-1.132	0.876
H14	-0.546	-1.132	-0.876
H15	-1.964	1.012	-0.876
H16	-1.964	1.012	0.876
H17	1.964	-1.012	-0.876
H18	1.964	-1.012	0.876
H19	-0.871	3.275	0.876
H20	-0.871	3.275	-0.876
H21	0.871	-3.275	0.876
H22	0.871	-3.275	-0.876
H23	-3.381	3.162	-0.876
H24	-3.381	3.162	0.876
H25	3.381	-3.162	-0.876
H26	3.381	-3.162	0.876
H27	-3.833	5.466	0.000
H28	-2.303	5.447	0.882
H29	-2.303	5.447	-0.882
H30	3.833	-5.466	0.000
H31	2.303	-5.447	0.882
H32	2.303	-5.447	-0.882

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		1.5403	1.5404	2.5701	2.5696	3.9472	3.9483	5.1417	5.1329	6.4761	1.0940	1.0940	2.1638	2.1638	2.1640	2.1640	2.7936	2.7936	2.7932	2.7932	4.2300	4.2300	4.2332	4.2332	5.2599	5.2599	6.0613	5.2870	5.2870	7.3202	6.6884	6.6884
C2	1.5403		2.5701	1.5404	3.9472	2.5696	5.1417	3.9483	6.4761	5.1329	2.1638	2.1638	1.0940	1.0940	2.7936	2.7936	2.1640	2.1640	4.2300	4.2300	2.7932	2.7932	5.2599	5.2599	4.2332	4.2332	7.3202	6.6884	6.6884	6.0613	5.2870	5.2870
C3	1.5404	2.5701		3.9477	1.5402	5.1397	2.5715	6.4822	3.9440	7.7031	2.1638	2.1638	2.7933	2.7933	1.0940	1.0940	4.2304	4.2304	2.1644	2.1644	5.2552	5.2552	2.7970	2.7970	6.6610	6.6610	4.7522	4.2610	4.2610	8.6224	7.8190	7.8190
C4	2.5701	1.5404	3.9477		5.1397	1.5402	6.4822	2.5715	7.7031	3.9440	2.7933	2.7933	2.1638	2.1638	4.2304	4.2304	1.0940	1.0940	5.2552	5.2552	2.1644	2.1644	6.6610	6.6610	2.7970	2.7970	8.6224	7.8190	7.8190	4.7522	4.2610	4.2610
C5	2.5696	3.9472	1.5402	5.1397		6.4803	1.5403	7.7113	2.5633	9.0292	2.7926	2.7926	4.2298	4.2298	2.1638	2.1638	5.2551	5.2551	1.0943	1.0943	6.6565	6.6565	2.1644	2.1644	7.7919	7.7919	3.5139	2.8249	2.8249	9.8887	9.1934	9.1934
C6	3.9472	2.5696	5.1397	1.5402	6.4803		7.7113	1.5403	9.0292	2.5633	4.2298	4.2298	2.7926	2.7926	5.2551	5.2551	2.1638	2.1638	6.6565	6.6565	1.0943	1.0943	7.7919	7.7919	2.1644	2.1644	9.8887	9.1934	9.1934	3.5139	2.8249	2.8249
C7	3.9483	5.1417	2.5715	6.4822	1.5403	7.7113		9.0376	1.5403	10.2746	4.2300	4.2300	5.2573	5.2573	2.7952	2.7952	6.6579	6.6579	2.1631	2.1631	7.7891	7.7891	1.0934	1.0934	9.1676	9.1676	2.1877	2.1849	2.1849	11.1889	10.3714	10.3714
C8	5.1417	3.9483	6.4822	2.5715	7.7113	1.5403	9.0376		10.2746	1.5403	5.2573	5.2573	4.2300	4.2300	6.6579	6.6579	2.7952	2.7952	7.7891	7.7891	2.1631	2.1631	9.1676	9.1676	1.0934	1.0934	11.1889	10.3714	10.3714	2.1877	2.1849	2.1849
C9	5.1329	6.4761	3.9440	7.7031	2.5633	9.0292	1.5403	10.2746		11.5845	5.2461	5.2461	6.6537	6.6537	4.2290	4.2290	7.7793	7.7793	2.7832	2.7832	9.1577	9.1577	2.1647	2.1647	10.3351	10.3351	1.0921	1.0929	1.0929	12.4517	11.7221	11.7221
C10	6.4761	5.1329	7.7031	3.9440	9.0292	2.5633	10.2746	1.5403	11.5845		6.6537	6.6537	5.2461	5.2461	7.7793	7.7793	4.2290	4.2290	9.1577	9.1577	2.7832	2.7832	10.3351	10.3351	2.1647	2.1647	12.4517	11.7221	11.7221	1.0921	1.0929	1.0929
H11	1.0940	2.1638	2.1638	2.7933	2.7926	4.2298	4.2300	5.2573	5.2461	6.6537		1.7523	2.5128	3.0635	3.0637	2.5130	3.1110	2.5705	2.5697	3.1104	4.4190	4.7537	4.7557	4.4210	5.4358	5.1455	6.2231	5.1708	5.4616	7.4231	6.8091	7.0325
H12	1.0940	2.1638	2.1638	2.7933	2.7926	4.2298	4.2300	5.2573	5.2461	6.6537	1.7523		3.0635	2.5128	2.5130	3.0637	2.5705	3.1110	3.1104	2.5697	4.7537	4.4190	4.4210	4.7557	5.1455	5.4358	6.2231	5.4616	5.1708	7.4231	7.0325	6.8091
H13	2.1638	1.0940	2.7933	2.1638	4.2298	2.7926	5.2573	4.2300	6.6537	5.2461	2.5128	3.0635		1.7523	3.1110	2.5705	3.0637	2.5130	4.4190	4.7537	2.5697	3.1104	5.4358	5.1455	4.7557	4.4210	7.4231	6.8091	7.0325	6.2231	5.1708	5.4616
H14	2.1638	1.0940	2.7933	2.1638	4.2298	2.7926	5.2573	4.2300	6.6537	5.2461	3.0635	2.5128	1.7523		2.5705	3.1110	2.5130	3.0637	4.7537	4.4190	3.1104	2.5697	5.1455	5.4358	4.4210	4.7557	7.4231	7.0325	6.8091	6.2231	5.4616	5.1708
H15	2.1640	2.7936	1.0940	4.2304	2.1638	5.2551	2.7952	6.6579	4.2290	7.7793	3.0637	2.5130	3.1110	2.5705		1.7525	4.4193	4.7541	3.0640	2.5134	5.4307	5.1402	2.5751	3.1148	6.7823	7.0050	4.9090	4.7828	4.4477	8.7373	7.9385	7.7412
H16	2.1640	2.7936	1.0940	4.2304	2.1638	5.2551	2.7952	6.6579	4.2290	7.7793	2.5130	3.0637	2.5705	3.1110	1.7525		4.7541	4.4193	2.5134	3.0640	5.1402	5.4307	3.1148	2.5751	7.0050	6.7823	4.9090	4.4477	4.7828	8.7373	7.7412	7.9385
H17	2.7936	2.1640	4.2304	1.0940	5.2551	2.1638	6.6579	2.7952	7.7793	4.2290	3.1110	2.5705	3.0637	2.5130	4.4193	4.7541		1.7525	5.4307	5.1402	3.0640	2.5134	6.7823	7.0050	2.5751	3.1148	8.7373	7.9385	7.7412	4.9090	4.7828	4.4477
H18	2.7936	2.1640	4.2304	1.0940	5.2551	2.1638	6.6579	2.7952	7.7793	4.2290	2.5705	3.1110	2.5130	3.0637	4.7541	4.4193	1.7525		5.1402	5.4307	2.5134	3.0640	7.0050	6.7823	3.1148	2.5751	8.7373	7.7412	7.9385	4.9090	4.4477	4.7828
H19	2.7932	4.2300	2.1644	5.2552	1.0943	6.6565	2.1631	7.7891	2.7832	9.1577	2.5697	3.1104	4.4190	4.7537	3.0640	2.5134	5.4307	5.1402		1.7524	6.7785	7.0013	3.0634	2.5126	7.9118	7.7153	3.7865	2.6010	3.1398	9.9654	9.2818	9.4469
H20	2.7932	4.2300	2.1644	5.2552	1.0943	6.6565	2.1631	7.7891	2.7832	9.1577	3.1104	2.5697	4.7537	4.4190	2.5134	3.0640	5.1402	5.4307	1.7524		7.0013	6.7785	2.5126	3.0634	7.7153	7.9118	3.7865	3.1398	2.6010	9.9654	9.4469	9.2818
H21	4.2300	2.7932	5.2552	2.1644	6.6565	1.0943	7.7891	2.1631	9.1577	2.7832	4.4190	4.7537	2.5697	3.1104	5.4307	5.1402	3.0640	2.5134	6.7785	7.0013		1.7524	7.9118	7.7153	3.0634	2.5126	9.9654	9.2818	9.4469	3.7865	2.6010	3.1398
H22	4.2300	2.7932	5.2552	2.1644	6.6565	1.0943	7.7891	2.1631	9.1577	2.7832	4.7537	4.4190	3.1104	2.5697	5.1402	5.4307	2.5134	3.0640	7.0013	6.7785	1.7524		7.7153	7.9118	2.5126	3.0634	9.9654	9.4469	9.2818	3.7865	3.1398	2.6010
H23	4.2332	5.2599	2.7970	6.6610	2.1644	7.7919	1.0934	9.1676	2.1647	10.3351	4.7557	4.4210	5.4358	5.1455	2.5751	3.1148	6.7823	7.0050	3.0634	2.5126	7.9118	7.7153		1.7525	9.2590	9.4234	2.5060	3.0782	2.5263	11.2809	10.4651	10.3163
H24	4.2332	5.2599	2.7970	6.6610	2.1644	7.7919	1.0934	9.1676	2.1647	10.3351	4.4210	4.7557	5.1455	5.4358	3.1148	2.5751	7.0050	6.7823	2.5126	3.0634	7.7153	7.9118	1.7525		9.4234	9.2590	2.5060	2.5263	3.0782	11.2809	10.3163	10.4651
H25	5.2599	4.2332	6.6610	2.7970	7.7919	2.1644	9.1676	1.0934	10.3351	2.1647	5.4358	5.1455	4.7557	4.4210	6.7823	7.0050	2.5751	3.1148	7.9118	7.7153	3.0634	2.5126	9.2590	9.4234		1.7525	11.2809	10.4651	10.3163	2.5060	3.0782	2.5263
H26	5.2599	4.2332	6.6610	2.7970	7.7919	2.1644	9.1676	1.0934	10.3351	2.1647	5.1455	5.4358	4.4210	4.7557	7.0050	6.7823	3.1148	2.5751	7.7153	7.9118	2.5126	3.0634	9.4234	9.2590	1.7525		11.2809	10.3163	10.4651	2.5060	2.5263	3.0782
H27	6.0613	7.3202	4.7522	8.6224	3.5139	9.8887	2.1877	11.1889	1.0921	12.4517	6.2231	6.2231	7.4231	7.4231	4.9090	4.9090	8.7373	8.7373	3.7865	3.7865	9.9654	9.9654	2.5060	2.5060	11.2809	11.2809		1.7660	1.7660	13.3520	12.5507	12.5507
H28	5.2870	6.6884	4.2610	7.8190	2.8249	9.1934	2.1849	10.3714	1.0929	11.7221	5.1708	5.4616	6.8091	7.0325	4.7828	4.4477	7.9385	7.7412	2.6010	3.1398	9.2818	9.4469	3.0782	2.5263	10.4651	10.3163	1.7660		1.7649	12.5507	11.8274	11.9583
H29	5.2870	6.6884	4.2610	7.8190	2.8249	9.1934	2.1849	10.3714	1.0929	11.7221	5.4616	5.1708	7.0325	6.8091	4.4477	4.7828	7.7412	7.9385	3.1398	2.6010	9.4469	9.2818	2.5263	3.0782	10.3163	10.4651	1.7660	1.7649		12.5507	11.9583	11.8274
H30	7.3202	6.0613	8.6224	4.7522	9.8887	3.5139	11.1889	2.1877	12.4517	1.0921	7.4231	7.4231	6.2231	6.2231	8.7373	8.7373	4.9090	4.9090	9.9654	9.9654	3.7865	3.7865	11.2809	11.2809	2.5060	2.5060	13.3520	12.5507	12.5507		1.7660	1.7660
H31	6.6884	5.2870	7.8190	4.2610	9.1934	2.8249	10.3714	2.1849	11.7221	1.0929	6.8091	7.0325	5.1708	5.4616	7.9385	7.7412	4.7828	4.4477	9.2818	9.4469	2.6010	3.1398	10.4651	10.3163	3.0782	2.5263	12.5507	11.8274	11.9583	1.7660		1.7649
H32	6.6884	5.2870	7.8190	4.2610	9.1934	2.8249	10.3714	2.1849	11.7221	1.0929	7.0325	6.8091	5.4616	5.1708	7.7412	7.9385	4.4477	4.7828	9.4469	9.2818	3.1398	2.6010	10.3163	10.4651	2.5263	3.0782	12.5507	11.9583	11.8274	1.7660	1.7649

picture of Decane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.083	C1	C2	H13	109.279
C1	C2	H14	109.279	C1	C3	C5	113.049
C1	C3	H15	109.289	C1	C3	H16	109.289
C2	C1	C3	113.083	C2	C1	H11	109.279
C2	C1	H12	109.279	C2	C4	C6	113.049
C2	C4	H17	109.289	C2	C4	H18	109.289
C3	C1	H11	109.275	C3	C1	H12	109.275
C3	C5	C7	113.182	C3	C5	H19	109.310
C3	C5	H20	109.310	C4	C2	H13	109.275
C4	C2	H14	109.275	C4	C6	C8	113.182
C4	C6	H21	109.310	C4	C6	H22	109.310
C5	C3	H15	109.279	C5	C3	H16	109.279
C5	C7	C9	112.629	C5	C7	H23	109.362
C5	C7	H24	109.362	C6	C4	H17	109.279
C6	C4	H18	109.279	C6	C8	C10	112.629
C6	C8	H25	109.362	C6	C8	H26	109.362
C7	C5	H19	109.208	C7	C5	H20	109.208
C7	C9	H27	111.284	C7	C9	H28	111.004
C7	C9	H29	111.004	C8	C6	H21	109.208
C8	C6	H22	109.208	C8	C10	H30	111.284
C8	C10	H31	111.004	C8	C10	H32	111.004
C9	C7	H23	109.387	C9	C7	H24	109.387
C10	C8	H25	109.387	C10	C8	H26	109.387
H11	C1	H12	106.434	H13	C2	H14	106.434
H15	C3	H16	106.440	H17	C4	H18	106.440
H19	C5	H20	106.398	H21	C6	H22	106.398
H23	C7	H24	106.530	H25	C8	H26	106.530
H27	C9	H28	107.850	H27	C9	H29	107.850
H28	C9	H29	107.691	H30	C10	H31	107.850
H30	C10	H32	107.850	H31	C10	H32	107.691

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.158
2	C	-0.158
3	C	-0.162
4	C	-0.162
5	C	-0.204
6	C	-0.204
7	C	-0.069
8	C	-0.069
9	C	-0.284
10	C	-0.284
11	H	0.071
12	H	0.071
13	H	0.071
14	H	0.071
15	H	0.070
16	H	0.070
17	H	0.070
18	H	0.070
19	H	0.070
20	H	0.070
21	H	0.070
22	H	0.070
23	H	0.071
24	H	0.071
25	H	0.071
26	H	0.071
27	H	0.136
28	H	0.089
29	H	0.089
30	H	0.136
31	H	0.089
32	H	0.089

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	-69.362	0.804	0.000
y	0.804	-71.813	0.000
z	0.000	0.000	-66.204

Traceless
	x	y	z
x	-0.353	0.804	0.000
y	0.804	-4.030	0.000
z	0.000	0.000	4.383

Polar
3z²-r²	8.765
x²-y²	2.451
xy	0.804
xz	0.000
yz	0.000

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

	x	y	z
x	15.051	-2.705	0.000
y	-2.705	18.074	0.000
z	0.000	0.000	12.752

<r²> (average value of r²) Å²

<r²>	996.782
(<r²>)^1/2	31.572

All results from a given calculation for C₁₀H₂₂ (Decane)

using model chemistry: HF/CEP-31G*

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: HF/CEP-31G*

States and conformations

All results from a given calculation for C₁₀H₂₂ (Decane)