CCCBDB calculation results Page

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

Energy calculated at QCISD/3-21G

	hartrees
Energy at 0K	-390.390417
Energy at 298.15K	-390.414251
HF Energy	-389.342259
Nuclear repulsion energy	511.729595

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 QCISD/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3084	2989	0.00
2	A_g	3019	2926	0.00
3	A_g	3019	2926	0.00
4	A_g	3010	2917	0.00
5	A_g	3005	2912	0.00
6	A_g	3003	2910	0.00
7	A_g	1583	1535	0.00
8	A_g	1575	1527	0.00
9	A_g	1566	1518	0.00
10	A_g	1562	1514	0.00
11	A_g	1558	1510	0.00
12	A_g	1474	1428	0.00
13	A_g	1422	1379	0.00
14	A_g	1414	1371	0.00
15	A_g	1395	1352	0.00
16	A_g	1327	1286	0.00
17	A_g	1161	1125	0.00
18	A_g	1048	1016	0.00
19	A_g	1045	1013	0.00
20	A_g	1025	994	0.00
21	A_g	979	949	0.00
22	A_g	881	854	0.00
23	A_g	509	493	0.00
24	A_g	366	355	0.00
25	A_g	220	213	0.00
26	A_g	135	130	0.00
27	A_u	3086	2991	157.14
28	A_u	3072	2977	89.79
29	A_u	3056	2962	1.92
30	A_u	3038	2945	0.02
31	A_u	3027	2934	0.03
32	A_u	1578	1530	12.40
33	A_u	1385	1342	0.14
34	A_u	1377	1335	0.57
35	A_u	1344	1303	0.08
36	A_u	1274	1235	0.07
37	A_u	1102	1068	0.21
38	A_u	972	942	0.71
39	A_u	835	809	0.91
40	A_u	755	732	1.67
41	A_u	736	714	8.27
42	A_u	251	243	0.00
43	A_u	159	154	0.00
44	A_u	132	128	0.00
45	A_u	56	54	0.00
46	A_u	31	30	0.00
47	B_g	3086	2991	0.00
48	B_g	3064	2970	0.00
49	B_g	3047	2953	0.00
50	B_g	3031	2938	0.00
51	B_g	3026	2932	0.00
52	B_g	1578	1530	0.00
53	B_g	1385	1343	0.00
54	B_g	1371	1329	0.00
55	B_g	1367	1325	0.00
56	B_g	1310	1270	0.00
57	B_g	1249	1210	0.00
58	B_g	1043	1011	0.00
59	B_g	900	872	0.00
60	B_g	785	761	0.00
61	B_g	742	719	0.00
62	B_g	250	242	0.00
63	B_g	169	164	0.00
64	B_g	112	108	0.00
65	B_g	79	77	0.00
66	B_u	3084	2989	72.39
67	B_u	3020	2927	159.14
68	B_u	3019	2926	36.53
69	B_u	3015	2922	17.58
70	B_u	3005	2913	1.84
71	B_u	3003	2910	0.02
72	B_u	1584	1535	13.32
73	B_u	1580	1531	1.22
74	B_u	1570	1522	0.70
75	B_u	1562	1514	0.14
76	B_u	1558	1510	0.00
77	B_u	1474	1428	6.02
78	B_u	1420	1377	0.73
79	B_u	1415	1371	1.40
80	B_u	1365	1323	0.28
81	B_u	1284	1245	0.73
82	B_u	1134	1099	14.82
83	B_u	1046	1014	0.09
84	B_u	1017	986	0.21
85	B_u	957	928	0.24
86	B_u	898	870	2.67
87	B_u	482	467	0.06
88	B_u	400	388	0.14
89	B_u	244	237	0.04
90	B_u	52	50	0.01

Unscaled Zero Point Vibrational Energy (zpe) 67214.6 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 65144.4 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 QCISD/3-21G

A	B	C
0.27541	0.00826	0.00814

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

Geometric Data calculated at QCISD/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.777	0.000
C2	0.000	-0.777	0.000
C3	-1.435	1.374	0.000
C4	1.435	-1.374	0.000
C5	-1.435	2.929	0.000
C6	1.435	-2.929	0.000
C7	-2.870	3.527	0.000
C8	2.870	-3.527	0.000
C9	-2.855	5.083	0.000
C10	2.855	-5.083	0.000
H11	0.543	1.140	0.889
H12	0.543	1.140	-0.889
H13	-0.543	-1.140	0.889
H14	-0.543	-1.140	-0.889
H15	-1.979	1.012	-0.889
H16	-1.979	1.012	0.889
H17	1.979	-1.012	-0.889
H18	1.979	-1.012	0.889
H19	-0.892	3.292	0.889
H20	-0.892	3.292	-0.889
H21	0.892	-3.292	0.889
H22	0.892	-3.292	-0.889
H23	-3.411	3.162	-0.888
H24	-3.411	3.162	0.888
H25	3.411	-3.162	-0.888
H26	3.411	-3.162	0.888
H27	-3.877	5.489	0.000
H28	-2.331	5.459	0.892
H29	-2.331	5.459	-0.892
H30	3.877	-5.489	0.000
H31	2.331	-5.459	0.892
H32	2.331	-5.459	-0.892

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		1.5547	1.5546	2.5866	2.5862	3.9743	3.9749	5.1738	5.1660	6.5187	1.1030	1.1030	2.1819	2.1819	2.1819	2.1819	2.8119	2.8119	2.8118	2.8118	4.2593	4.2593	4.2558	4.2558	5.2864	5.2864	6.1017	5.3053	5.3053	7.3688	6.7172	6.7172
C2	1.5547		2.5866	1.5546	3.9743	2.5862	5.1738	3.9749	6.5187	5.1660	2.1819	2.1819	1.1030	1.1030	2.8119	2.8119	2.1819	2.1819	4.2593	4.2593	2.8118	2.8118	5.2864	5.2864	4.2558	4.2558	7.3688	6.7172	6.7172	6.1017	5.3053	5.3053
C3	1.5546	2.5866		3.9746	1.5543	5.1728	2.5872	6.5241	3.9710	7.7526	2.1819	2.1819	2.8119	2.8119	1.1030	1.1030	4.2592	4.2592	2.1820	2.1820	5.2893	5.2893	2.8087	2.8087	6.6977	6.6977	4.7846	4.2757	4.2757	8.6792	7.8534	7.8534
C4	2.5866	1.5546	3.9746		5.1728	1.5543	6.5241	2.5872	7.7526	3.9710	2.8119	2.8119	2.1819	2.1819	4.2592	4.2592	1.1030	1.1030	5.2893	5.2893	2.1820	2.1820	6.6977	6.6977	2.8087	2.8087	8.6792	7.8534	7.8534	4.7846	4.2757	4.2757
C5	2.5862	3.9743	1.5543	5.1728		6.5231	1.5545	7.7600	2.5799	9.0880	2.8116	2.8116	4.2590	4.2590	2.1818	2.1818	5.2890	5.2890	1.1030	1.1030	6.7006	6.7006	2.1787	2.1787	7.8344	7.8344	3.5379	2.8284	2.8284	9.9539	9.2376	9.2376
C6	3.9743	2.5862	5.1728	1.5543	6.5231		7.7600	1.5545	9.0880	2.5799	4.2590	4.2590	2.8116	2.8116	5.2890	5.2890	2.1818	2.1818	6.7006	6.7006	1.1030	1.1030	7.8344	7.8344	2.1787	2.1787	9.9539	9.2376	9.2376	3.5379	2.8284	2.8284
C7	3.9749	5.1738	2.5872	6.5241	1.5545	7.7600		9.0950	1.5556	10.3399	4.2593	4.2593	5.2903	5.2903	2.8130	2.8130	6.7011	6.7011	2.1814	2.1814	7.8384	7.8384	1.1020	1.1020	9.2193	9.2193	2.2050	2.1946	2.1946	11.2614	10.4212	10.4212
C8	5.1738	3.9749	6.5241	2.5872	7.7600	1.5545	9.0950		10.3399	1.5556	5.2903	5.2903	4.2593	4.2593	6.7011	6.7011	2.8130	2.8130	7.8384	7.8384	2.1814	2.1814	9.2193	9.2193	1.1020	1.1020	11.2614	10.4212	10.4212	2.2050	2.1946	2.1946
C9	5.1660	6.5187	3.9710	7.7526	2.5799	9.0880	1.5556	10.3399		11.6596	5.2807	5.2807	6.6975	6.6975	4.2583	4.2583	7.8294	7.8294	2.8021	2.8021	9.2174	9.2174	2.1879	2.1879	10.3940	10.3940	1.0999	1.1003	1.1003	12.5333	11.7822	11.7822
C10	6.5187	5.1660	7.7526	3.9710	9.0880	2.5799	10.3399	1.5556	11.6596		6.6975	6.6975	5.2807	5.2807	7.8294	7.8294	4.2583	4.2583	9.2174	9.2174	2.8021	2.8021	10.3940	10.3940	2.1879	2.1879	12.5333	11.7822	11.7822	1.0999	1.1003	1.1003
H11	1.1030	2.1819	2.1819	2.8119	2.8116	4.2590	4.2593	5.2903	5.2807	6.6975		1.7774	2.5257	3.0884	3.0883	2.5257	3.1383	2.5865	2.5864	3.1381	4.4452	4.7873	4.7838	4.4418	5.4671	5.1704	6.2646	5.1882	5.4851	7.4730	6.8367	7.0647
H12	1.1030	2.1819	2.1819	2.8119	2.8116	4.2590	4.2593	5.2903	5.2807	6.6975	1.7774		3.0884	2.5257	2.5257	3.0883	2.5865	3.1383	3.1381	2.5864	4.7873	4.4452	4.4418	4.7838	5.1704	5.4671	6.2646	5.4851	5.1882	7.4730	7.0647	6.8367
H13	2.1819	1.1030	2.8119	2.1819	4.2590	2.8116	5.2903	4.2593	6.6975	5.2807	2.5257	3.0884		1.7774	3.1383	2.5865	3.0883	2.5257	4.4452	4.7873	2.5864	3.1381	5.4671	5.1704	4.7838	4.4418	7.4730	6.8367	7.0647	6.2646	5.1882	5.4851
H14	2.1819	1.1030	2.8119	2.1819	4.2590	2.8116	5.2903	4.2593	6.6975	5.2807	3.0884	2.5257	1.7774		2.5865	3.1383	2.5257	3.0883	4.7873	4.4452	3.1381	2.5864	5.1704	5.4671	4.4418	4.7838	7.4730	7.0647	6.8367	6.2646	5.4851	5.1882
H15	2.1819	2.8119	1.1030	4.2592	2.1818	5.2890	2.8130	6.7011	4.2583	7.8294	3.0883	2.5257	3.1383	2.5865		1.7773	4.4451	4.7872	3.0885	2.5260	5.4697	5.1729	2.5840	3.1357	6.8173	7.0450	4.9437	4.8034	4.4613	8.7943	7.9759	7.7746
H16	2.1819	2.8119	1.1030	4.2592	2.1818	5.2890	2.8130	6.7011	4.2583	7.8294	2.5257	3.0883	2.5865	3.1383	1.7773		4.7872	4.4451	2.5260	3.0885	5.1729	5.4697	3.1357	2.5840	7.0450	6.8173	4.9437	4.4613	4.8034	8.7943	7.7746	7.9759
H17	2.8119	2.1819	4.2592	1.1030	5.2890	2.1818	6.7011	2.8130	7.8294	4.2583	3.1383	2.5865	3.0883	2.5257	4.4451	4.7872		1.7773	5.4697	5.1729	3.0885	2.5260	6.8173	7.0450	2.5840	3.1357	8.7943	7.9759	7.7746	4.9437	4.8034	4.4613
H18	2.8119	2.1819	4.2592	1.1030	5.2890	2.1818	6.7011	2.8130	7.8294	4.2583	2.5865	3.1383	2.5257	3.0883	4.7872	4.4451	1.7773		5.1729	5.4697	2.5260	3.0885	7.0450	6.8173	3.1357	2.5840	8.7943	7.7746	7.9759	4.9437	4.4613	4.8034
H19	2.8118	4.2593	2.1820	5.2893	1.1030	6.7006	2.1814	7.8384	2.8021	9.2174	2.5864	3.1381	4.4452	4.7873	3.0885	2.5260	5.4697	5.1729		1.7770	6.8206	7.0483	3.0854	2.5229	7.9576	7.7569	3.8118	2.6017	3.1525	10.0315	9.3252	9.4936
H20	2.8118	4.2593	2.1820	5.2893	1.1030	6.7006	2.1814	7.8384	2.8021	9.2174	3.1381	2.5864	4.7873	4.4452	2.5260	3.0885	5.1729	5.4697	1.7770		7.0483	6.8206	2.5229	3.0854	7.7569	7.9576	3.8118	3.1525	2.6017	10.0315	9.4936	9.3252
H21	4.2593	2.8118	5.2893	2.1820	6.7006	1.1030	7.8384	2.1814	9.2174	2.8021	4.4452	4.7873	2.5864	3.1381	5.4697	5.1729	3.0885	2.5260	6.8206	7.0483		1.7770	7.9576	7.7569	3.0854	2.5229	10.0315	9.3252	9.4936	3.8118	2.6017	3.1525
H22	4.2593	2.8118	5.2893	2.1820	6.7006	1.1030	7.8384	2.1814	9.2174	2.8021	4.7873	4.4452	3.1381	2.5864	5.1729	5.4697	2.5260	3.0885	7.0483	6.8206	1.7770		7.7569	7.9576	2.5229	3.0854	10.0315	9.4936	9.3252	3.8118	3.1525	2.6017
H23	4.2558	5.2864	2.8087	6.6977	2.1787	7.8344	1.1020	9.2193	2.1879	10.3940	4.7838	4.4418	5.4671	5.1704	2.5840	3.1357	6.8173	7.0450	3.0854	2.5229	7.9576	7.7569		1.7754	9.3031	9.4710	2.5336	3.0996	2.5380	11.3469	10.5103	10.3586
H24	4.2558	5.2864	2.8087	6.6977	2.1787	7.8344	1.1020	9.2193	2.1879	10.3940	4.4418	4.7838	5.1704	5.4671	3.1357	2.5840	7.0450	6.8173	2.5229	3.0854	7.7569	7.9576	1.7754		9.4710	9.3031	2.5336	2.5380	3.0996	11.3469	10.3586	10.5103
H25	5.2864	4.2558	6.6977	2.8087	7.8344	2.1787	9.2193	1.1020	10.3940	2.1879	5.4671	5.1704	4.7838	4.4418	6.8173	7.0450	2.5840	3.1357	7.9576	7.7569	3.0854	2.5229	9.3031	9.4710		1.7754	11.3469	10.5103	10.3586	2.5336	3.0996	2.5380
H26	5.2864	4.2558	6.6977	2.8087	7.8344	2.1787	9.2193	1.1020	10.3940	2.1879	5.1704	5.4671	4.4418	4.7838	7.0450	6.8173	3.1357	2.5840	7.7569	7.9576	2.5229	3.0854	9.4710	9.3031	1.7754		11.3469	10.3586	10.5103	2.5336	2.5380	3.0996
H27	6.1017	7.3688	4.7846	8.6792	3.5379	9.9539	2.2050	11.2614	1.0999	12.5333	6.2646	6.2646	7.4730	7.4730	4.9437	4.9437	8.7943	8.7943	3.8118	3.8118	10.0315	10.0315	2.5336	2.5336	11.3469	11.3469		1.7848	1.7848	13.4404	12.6172	12.6172
H28	5.3053	6.7172	4.2757	7.8534	2.8284	9.2376	2.1946	10.4212	1.1003	11.7822	5.1882	5.4851	6.8367	7.0647	4.8034	4.4613	7.9759	7.7746	2.6017	3.1525	9.3252	9.4936	3.0996	2.5380	10.5103	10.3586	1.7848		1.7834	12.6172	11.8717	12.0049
H29	5.3053	6.7172	4.2757	7.8534	2.8284	9.2376	2.1946	10.4212	1.1003	11.7822	5.4851	5.1882	7.0647	6.8367	4.4613	4.8034	7.7746	7.9759	3.1525	2.6017	9.4936	9.3252	2.5380	3.0996	10.3586	10.5103	1.7848	1.7834		12.6172	12.0049	11.8717
H30	7.3688	6.1017	8.6792	4.7846	9.9539	3.5379	11.2614	2.2050	12.5333	1.0999	7.4730	7.4730	6.2646	6.2646	8.7943	8.7943	4.9437	4.9437	10.0315	10.0315	3.8118	3.8118	11.3469	11.3469	2.5336	2.5336	13.4404	12.6172	12.6172		1.7848	1.7848
H31	6.7172	5.3053	7.8534	4.2757	9.2376	2.8284	10.4212	2.1946	11.7822	1.1003	6.8367	7.0647	5.1882	5.4851	7.9759	7.7746	4.8034	4.4613	9.3252	9.4936	2.6017	3.1525	10.5103	10.3586	3.0996	2.5380	12.6172	11.8717	12.0049	1.7848		1.7834
H32	6.7172	5.3053	7.8534	4.2757	9.2376	2.8284	10.4212	2.1946	11.7822	1.1003	7.0647	6.8367	5.4851	5.1882	7.7746	7.9759	4.4613	4.8034	9.4936	9.3252	3.1525	2.6017	10.3586	10.5103	2.5380	3.0996	12.6172	12.0049	11.8717	1.7848	1.7834

picture of Decane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.591	C1	C2	H13	109.189
C1	C2	H14	109.189	C1	C3	C5	112.582
C1	C3	H15	109.188	C1	C3	H16	109.188
C2	C1	C3	112.591	C2	C1	H11	109.189
C2	C1	H12	109.189	C2	C4	C6	112.582
C2	C4	H17	109.188	C2	C4	H18	109.188
C3	C1	H11	109.192	C3	C1	H12	109.192
C3	C5	C7	112.652	C3	C5	H19	109.211
C3	C5	H20	109.211	C4	C2	H13	109.192
C4	C2	H14	109.192	C4	C6	C8	112.652
C4	C6	H21	109.211	C4	C6	H22	109.211
C5	C3	H15	109.200	C5	C3	H16	109.200
C5	C7	C9	112.095	C5	C7	H23	109.006
C5	C7	H24	109.006	C6	C4	H17	109.200
C6	C4	H18	109.200	C6	C8	C10	112.095
C6	C8	H25	109.006	C6	C8	H26	109.006
C7	C5	H19	109.153	C7	C5	H20	109.153
C7	C9	H27	111.109	C7	C9	H28	110.263
C7	C9	H29	110.263	C8	C6	H21	109.153
C8	C6	H22	109.153	C8	C10	H30	111.109
C8	C10	H31	110.263	C8	C10	H32	110.263
C9	C7	H23	109.643	C9	C7	H24	109.643
C10	C8	H25	109.643	C10	C8	H26	109.643
H11	C1	H12	107.352	H13	C2	H14	107.352
H15	C3	H16	107.345	H17	C4	H18	107.345
H19	C5	H20	107.317	H21	C6	H22	107.317
H23	C7	H24	107.326	H25	C8	H26	107.326
H27	C9	H28	108.430	H27	C9	H29	108.430
H28	C9	H29	108.266	H30	C10	H31	108.430
H30	C10	H32	108.430	H31	C10	H32	108.266

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₂₂ (Decane)

using model chemistry: QCISD/3-21G

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: QCISD/3-21G

States and conformations

All results from a given calculation for C₁₀H₂₂ (Decane)