CCCBDB calculation results Page

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

Energy calculated at PBEPBE/3-21G*

	hartrees
Energy at 0K	-391.629190
Energy at 298.15K	-391.652780
HF Energy	-391.629190
Nuclear repulsion energy	513.260024

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 PBEPBE/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3050	2909	0.00
2	A_g	2975	2837	0.00
3	A_g	2971	2832	0.00
4	A_g	2960	2823	0.00
5	A_g	2953	2815	0.00
6	A_g	2952	2815	0.00
7	A_g	1525	1455	0.00
8	A_g	1513	1442	0.00
9	A_g	1500	1430	0.00
10	A_g	1496	1426	0.00
11	A_g	1491	1421	0.00
12	A_g	1410	1344	0.00
13	A_g	1360	1297	0.00
14	A_g	1348	1285	0.00
15	A_g	1335	1273	0.00
16	A_g	1275	1215	0.00
17	A_g	1132	1079	0.00
18	A_g	1051	1002	0.00
19	A_g	1046	997	0.00
20	A_g	1012	965	0.00
21	A_g	989	943	0.00
22	A_g	878	838	0.00
23	A_g	496	472	0.00
24	A_g	354	337	0.00
25	A_g	218	208	0.00
26	A_g	133	127	0.00
27	A_u	3049	2908	129.06
28	A_u	3030	2889	108.81
29	A_u	3012	2872	3.16
30	A_u	2992	2853	0.01
31	A_u	2978	2840	0.02
32	A_u	1521	1450	18.62
33	A_u	1338	1276	0.02
34	A_u	1330	1268	0.71
35	A_u	1295	1234	0.01
36	A_u	1220	1163	0.33
37	A_u	1069	1019	0.47
38	A_u	934	891	1.54
39	A_u	804	767	1.87
40	A_u	738	704	2.71
41	A_u	729	695	14.78
42	A_u	250	239	0.00
43	A_u	159	152	0.00
44	A_u	127	121	0.00
45	A_u	60	57	0.00
46	A_u	30	29	0.00
47	B_g	3049	2907	0.00
48	B_g	3021	2881	0.00
49	B_g	3002	2862	0.00
50	B_g	2984	2845	0.00
51	B_g	2976	2838	0.00
52	B_g	1521	1450	0.00
53	B_g	1339	1276	0.00
54	B_g	1325	1264	0.00
55	B_g	1320	1259	0.00
56	B_g	1259	1201	0.00
57	B_g	1190	1135	0.00
58	B_g	1005	958	0.00
59	B_g	864	824	0.00
60	B_g	761	726	0.00
61	B_g	730	696	0.00
62	B_g	249	238	0.00
63	B_g	164	156	0.00
64	B_g	113	108	0.00
65	B_g	76	72	0.00
66	B_u	3050	2909	68.39
67	B_u	2975	2837	114.46
68	B_u	2972	2834	122.02
69	B_u	2966	2829	5.94
70	B_u	2955	2818	1.91
71	B_u	2951	2814	0.11
72	B_u	1526	1455	17.55
73	B_u	1519	1448	5.85
74	B_u	1506	1436	1.13
75	B_u	1495	1426	0.15
76	B_u	1491	1422	0.02
77	B_u	1410	1344	10.89
78	B_u	1358	1295	0.07
79	B_u	1352	1289	3.02
80	B_u	1308	1247	0.30
81	B_u	1237	1180	2.41
82	B_u	1102	1051	22.80
83	B_u	1050	1001	0.19
84	B_u	1023	976	0.23
85	B_u	959	914	0.16
86	B_u	892	850	6.07
87	B_u	467	446	0.12
88	B_u	394	375	0.17
89	B_u	237	226	0.07
90	B_u	59	56	0.01

Unscaled Zero Point Vibrational Energy (zpe) 65643.2 cm^-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 62590.7 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 PBEPBE/3-21G*

A	B	C
0.27560	0.00834	0.00822

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

Geometric Data calculated at PBEPBE/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.773	0.000
C2	-0.001	-0.773	0.000
C3	-1.426	1.370	0.000
C4	1.426	-1.370	0.000
C5	-1.426	2.917	0.000
C6	1.426	-2.917	0.000
C7	-2.852	3.514	0.000
C8	2.852	-3.514	0.000
C9	-2.836	5.060	0.000
C10	2.836	-5.060	0.000
H11	0.550	1.137	0.892
H12	0.550	1.137	-0.892
H13	-0.550	-1.137	0.892
H14	-0.550	-1.137	-0.892
H15	-1.974	1.006	-0.892
H16	-1.974	1.006	0.892
H17	1.974	-1.006	-0.892
H18	1.974	-1.006	0.892
H19	-0.878	3.282	0.892
H20	-0.878	3.282	-0.892
H21	0.878	-3.282	0.892
H22	0.878	-3.282	-0.892
H23	-3.398	3.146	-0.891
H24	-3.398	3.146	0.891
H25	3.398	-3.146	-0.891
H26	3.398	-3.146	0.891
H27	-3.860	5.473	0.000
H28	-2.309	5.439	0.894
H29	-2.309	5.439	-0.894
H30	3.860	-5.473	0.000
H31	2.309	-5.439	0.894
H32	2.309	-5.439	-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		1.5466	1.5466	2.5737	2.5748	3.9554	3.9565	5.1489	5.1399	6.4851	1.1087	1.1087	2.1793	2.1793	2.1795	2.1795	2.8021	2.8021	2.8040	2.8040	4.2440	4.2440	4.2401	4.2401	5.2626	5.2626	6.0819	5.2826	5.2826	7.3417	6.6873	6.6873
C2	1.5466		2.5737	1.5466	3.9554	2.5748	5.1489	3.9565	6.4851	5.1399	2.1793	2.1793	1.1087	1.1087	2.8021	2.8021	2.1795	2.1795	4.2440	4.2440	2.8040	2.8040	5.2626	5.2626	4.2401	4.2401	7.3417	6.6873	6.6873	6.0819	5.2826	5.2826
C3	1.5466	2.5737		3.9548	1.5464	5.1486	2.5751	6.4929	3.9495	7.7136	2.1798	2.1798	2.8020	2.8020	1.1087	1.1087	4.2422	4.2422	2.1798	2.1798	5.2675	5.2675	2.7996	2.7996	6.6678	6.6678	4.7702	4.2587	4.2587	8.6464	7.8175	7.8175
C4	2.5737	1.5466	3.9548		5.1486	1.5464	6.4929	2.5751	7.7136	3.9495	2.8020	2.8020	2.1798	2.1798	4.2422	4.2422	1.1087	1.1087	5.2675	5.2675	2.1798	2.1798	6.6678	6.6678	2.7996	2.7996	8.6464	7.8175	7.8175	4.7702	4.2587	4.2587
C5	2.5748	3.9554	1.5464	5.1486		6.4930	1.5468	7.7237	2.5651	9.0431	2.8042	2.8042	4.2424	4.2424	2.1792	2.1792	5.2665	5.2665	1.1088	1.1088	6.6729	6.6729	2.1764	2.1764	7.7987	7.7987	3.5295	2.8183	2.8183	9.9155	9.1960	9.1960
C6	3.9554	2.5748	5.1486	1.5464	6.4930		7.7237	1.5468	9.0431	2.5651	4.2424	4.2424	2.8042	2.8042	5.2665	5.2665	2.1792	2.1792	6.6729	6.6729	1.1088	1.1088	7.7987	7.7987	2.1764	2.1764	9.9155	9.1960	9.1960	3.5295	2.8183	2.8183
C7	3.9565	5.1489	2.5751	6.4929	1.5468	7.7237		9.0520	1.5457	10.2888	4.2448	4.2448	5.2663	5.2663	2.8036	2.8036	6.6719	6.6719	2.1792	2.1792	7.8037	7.8037	1.1077	1.1077	9.1771	9.1771	2.2025	2.1915	2.1915	11.2166	10.3729	10.3729
C8	5.1489	3.9565	6.4929	2.5751	7.7237	1.5468	9.0520		10.2888	1.5457	5.2663	5.2663	4.2448	4.2448	6.6719	6.6719	2.8036	2.8036	7.8037	7.8037	2.1792	2.1792	9.1771	9.1771	1.1077	1.1077	11.2166	10.3729	10.3729	2.2025	2.1915	2.1915
C9	5.1399	6.4851	3.9495	7.7136	2.5651	9.0431	1.5457	10.2888		11.5999	5.2572	5.2572	6.6650	6.6650	4.2395	4.2395	7.7917	7.7917	2.7906	2.7906	9.1743	9.1743	2.1844	2.1844	10.3433	10.3433	1.1044	1.1053	1.1053	12.4801	11.7255	11.7255
C10	6.4851	5.1399	7.7136	3.9495	9.0431	2.5651	10.2888	1.5457	11.5999		6.6650	6.6650	5.2572	5.2572	7.7917	7.7917	4.2395	4.2395	9.1743	9.1743	2.7906	2.7906	10.3433	10.3433	2.1844	2.1844	12.4801	11.7255	11.7255	1.1044	1.1053	1.1053
H11	1.1087	2.1793	2.1798	2.8020	2.8042	4.2424	4.2448	5.2663	5.2572	6.6650		1.7842	2.5262	3.0928	3.0932	2.5268	3.1311	2.5730	2.5764	3.1338	4.4317	4.7773	4.7748	4.4293	5.4444	5.1441	6.2476	5.1648	5.4651	7.4461	6.8077	7.0382
H12	1.1087	2.1793	2.1798	2.8020	2.8042	4.2424	4.2448	5.2663	5.2572	6.6650	1.7842		3.0928	2.5262	2.5268	3.0932	2.5730	3.1311	3.1338	2.5764	4.7773	4.4317	4.4293	4.7748	5.1441	5.4444	6.2476	5.4651	5.1648	7.4461	7.0382	6.8077
H13	2.1793	1.1087	2.8020	2.1798	4.2424	2.8042	5.2663	4.2448	6.6650	5.2572	2.5262	3.0928		1.7842	3.1311	2.5730	3.0932	2.5268	4.4317	4.7773	2.5764	3.1338	5.4444	5.1441	4.7748	4.4293	7.4461	6.8077	7.0382	6.2476	5.1648	5.4651
H14	2.1793	1.1087	2.8020	2.1798	4.2424	2.8042	5.2663	4.2448	6.6650	5.2572	3.0928	2.5262	1.7842		2.5730	3.1311	2.5268	3.0932	4.7773	4.4317	3.1338	2.5764	5.1441	5.4444	4.4293	4.7748	7.4461	7.0382	6.8077	6.2476	5.4651	5.1648
H15	2.1795	2.8021	1.1087	4.2422	2.1792	5.2665	2.8036	6.6719	4.2395	7.7917	3.0932	2.5268	3.1311	2.5730		1.7841	4.4304	4.7761	3.0931	2.5268	5.4496	5.1494	2.5711	3.1289	6.7892	7.0194	4.9303	4.7918	4.4463	8.7632	7.9414	7.7378
H16	2.1795	2.8021	1.1087	4.2422	2.1792	5.2665	2.8036	6.6719	4.2395	7.7917	2.5268	3.0932	2.5730	3.1311	1.7841		4.7761	4.4304	2.5268	3.0931	5.1494	5.4496	3.1289	2.5711	7.0194	6.7892	4.9303	4.4463	4.7918	8.7632	7.7378	7.9414
H17	2.8021	2.1795	4.2422	1.1087	5.2665	2.1792	6.6719	2.8036	7.7917	4.2395	3.1311	2.5730	3.0932	2.5268	4.4304	4.7761		1.7841	5.4496	5.1494	3.0931	2.5268	6.7892	7.0194	2.5711	3.1289	8.7632	7.9414	7.7378	4.9303	4.7918	4.4463
H18	2.8021	2.1795	4.2422	1.1087	5.2665	2.1792	6.6719	2.8036	7.7917	4.2395	2.5730	3.1311	2.5268	3.0932	4.7761	4.4304	1.7841		5.1494	5.4496	2.5268	3.0931	7.0194	6.7892	3.1289	2.5711	8.7632	7.7378	7.9414	4.9303	4.4463	4.7918
H19	2.8040	4.2440	2.1798	5.2675	1.1088	6.6729	2.1792	7.8037	2.7906	9.1743	2.5764	3.1338	4.4317	4.7773	3.0931	2.5268	5.4496	5.1494		1.7839	6.7951	7.0253	3.0902	2.5240	7.9236	7.7204	3.8060	2.5885	3.1450	9.9943	9.2853	9.4555
H20	2.8040	4.2440	2.1798	5.2675	1.1088	6.6729	2.1792	7.8037	2.7906	9.1743	3.1338	2.5764	4.7773	4.4317	2.5268	3.0931	5.1494	5.4496	1.7839		7.0253	6.7951	2.5240	3.0902	7.7204	7.9236	3.8060	3.1450	2.5885	9.9943	9.4555	9.2853
H21	4.2440	2.8040	5.2675	2.1798	6.6729	1.1088	7.8037	2.1792	9.1743	2.7906	4.4317	4.7773	2.5764	3.1338	5.4496	5.1494	3.0931	2.5268	6.7951	7.0253		1.7839	7.9236	7.7204	3.0902	2.5240	9.9943	9.2853	9.4555	3.8060	2.5885	3.1450
H22	4.2440	2.8040	5.2675	2.1798	6.6729	1.1088	7.8037	2.1792	9.1743	2.7906	4.7773	4.4317	3.1338	2.5764	5.1494	5.4496	2.5268	3.0931	7.0253	6.7951	1.7839		7.7204	7.9236	2.5240	3.0902	9.9943	9.4555	9.2853	3.8060	3.1450	2.5885
H23	4.2401	5.2626	2.7996	6.6678	2.1764	7.7987	1.1077	9.1771	2.1844	10.3433	4.7748	4.4293	5.4444	5.1441	2.5711	3.1289	6.7892	7.0194	3.0902	2.5240	7.9236	7.7204		1.7821	9.2617	9.4316	2.5338	3.1038	2.5388	11.3027	10.4624	10.3089
H24	4.2401	5.2626	2.7996	6.6678	2.1764	7.7987	1.1077	9.1771	2.1844	10.3433	4.4293	4.7748	5.1441	5.4444	3.1289	2.5711	7.0194	6.7892	2.5240	3.0902	7.7204	7.9236	1.7821		9.4316	9.2617	2.5338	2.5388	3.1038	11.3027	10.3089	10.4624
H25	5.2626	4.2401	6.6678	2.7996	7.7987	2.1764	9.1771	1.1077	10.3433	2.1844	5.4444	5.1441	4.7748	4.4293	6.7892	7.0194	2.5711	3.1289	7.9236	7.7204	3.0902	2.5240	9.2617	9.4316		1.7821	11.3027	10.4624	10.3089	2.5338	3.1038	2.5388
H26	5.2626	4.2401	6.6678	2.7996	7.7987	2.1764	9.1771	1.1077	10.3433	2.1844	5.1441	5.4444	4.4293	4.7748	7.0194	6.7892	3.1289	2.5711	7.7204	7.9236	2.5240	3.0902	9.4316	9.2617	1.7821		11.3027	10.3089	10.4624	2.5338	2.5388	3.1038
H27	6.0819	7.3417	4.7702	8.6464	3.5295	9.9155	2.2025	11.2166	1.1044	12.4801	6.2476	6.2476	7.4461	7.4461	4.9303	4.9303	8.7632	8.7632	3.8060	3.8060	9.9943	9.9943	2.5338	2.5338	11.3027	11.3027		1.7908	1.7908	13.3936	12.5665	12.5665
H28	5.2826	6.6873	4.2587	7.8175	2.8183	9.1960	2.1915	10.3729	1.1053	11.7255	5.1648	5.4651	6.8077	7.0382	4.7918	4.4463	7.9414	7.7378	2.5885	3.1450	9.2853	9.4555	3.1038	2.5388	10.4624	10.3089	1.7908		1.7888	12.5665	11.8178	11.9524
H29	5.2826	6.6873	4.2587	7.8175	2.8183	9.1960	2.1915	10.3729	1.1053	11.7255	5.4651	5.1648	7.0382	6.8077	4.4463	4.7918	7.7378	7.9414	3.1450	2.5885	9.4555	9.2853	2.5388	3.1038	10.3089	10.4624	1.7908	1.7888		12.5665	11.9524	11.8178
H30	7.3417	6.0819	8.6464	4.7702	9.9155	3.5295	11.2166	2.2025	12.4801	1.1044	7.4461	7.4461	6.2476	6.2476	8.7632	8.7632	4.9303	4.9303	9.9943	9.9943	3.8060	3.8060	11.3027	11.3027	2.5338	2.5338	13.3936	12.5665	12.5665		1.7908	1.7908
H31	6.6873	5.2826	7.8175	4.2587	9.1960	2.8183	10.3729	2.1915	11.7255	1.1053	6.8077	7.0382	5.1648	5.4651	7.9414	7.7378	4.7918	4.4463	9.2853	9.4555	2.5885	3.1450	10.4624	10.3089	3.1038	2.5388	12.5665	11.8178	11.9524	1.7908		1.7888
H32	6.6873	5.2826	7.8175	4.2587	9.1960	2.8183	10.3729	2.1915	11.7255	1.1053	7.0382	6.8077	5.4651	5.1648	7.7378	7.9414	4.4463	4.7918	9.4555	9.2853	3.1450	2.5885	10.3089	10.4624	2.5388	3.1038	12.5665	11.9524	11.8178	1.7908	1.7888

picture of Decane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.620	C1	C2	H13	109.211
C1	C2	H14	109.211	C1	C3	C5	112.704
C1	C3	H15	109.217	C1	C3	H16	109.217
C2	C1	C3	112.620	C2	C1	H11	109.211
C2	C1	H12	109.211	C2	C4	C6	112.704
C2	C4	H17	109.217	C2	C4	H18	109.217
C3	C1	H11	109.246	C3	C1	H12	109.246
C3	C5	C7	112.714	C3	C5	H19	109.247
C3	C5	H20	109.247	C4	C2	H13	109.246
C4	C2	H14	109.246	C4	C6	C8	112.714
C4	C6	H21	109.247	C4	C6	H22	109.247
C5	C3	H15	109.206	C5	C3	H16	109.206
C5	C7	C9	112.084	C5	C7	H23	109.032
C5	C7	H24	109.032	C6	C4	H17	109.206
C6	C4	H18	109.206	C6	C8	C10	112.084
C6	C8	H25	109.032	C6	C8	H26	109.032
C7	C5	H19	109.182	C7	C5	H20	109.182
C7	C9	H27	111.337	C7	C9	H28	110.409
C7	C9	H29	110.409	C8	C6	H21	109.182
C8	C6	H22	109.182	C8	C10	H30	111.337
C8	C10	H31	110.409	C8	C10	H32	110.409
C9	C7	H23	109.724	C9	C7	H24	109.724
C10	C8	H25	109.724	C10	C8	H26	109.724
H11	C1	H12	107.158	H13	C2	H14	107.158
H15	C3	H16	107.138	H17	C4	H18	107.138
H19	C5	H20	107.111	H21	C6	H22	107.111
H23	C7	H24	107.114	H25	C8	H26	107.114
H27	C9	H28	108.278	H27	C9	H29	108.278
H28	C9	H29	108.029	H30	C10	H31	108.278
H30	C10	H32	108.278	H31	C10	H32	108.029

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.392
2	C	-0.392
3	C	-0.392
4	C	-0.392
5	C	-0.385
6	C	-0.385
7	C	-0.409
8	C	-0.409
9	C	-0.594
10	C	-0.594
11	H	0.196
12	H	0.196
13	H	0.196
14	H	0.196
15	H	0.196
16	H	0.196
17	H	0.196
18	H	0.196
19	H	0.195
20	H	0.195
21	H	0.195
22	H	0.195
23	H	0.199
24	H	0.199
25	H	0.199
26	H	0.199
27	H	0.199
28	H	0.199
29	H	0.199
30	H	0.199
31	H	0.199
32	H	0.199

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	-68.307	0.038	0.000
y	0.038	-68.995	0.000
z	0.000	0.000	-67.050

Traceless
	x	y	z
x	-0.284	0.038	0.000
y	0.038	-1.317	0.000
z	0.000	0.000	1.601

Polar
3z²-r²	3.202
x²-y²	0.688
xy	0.038
xz	0.000
yz	0.000

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

	x	y	z
x	15.668	-2.991	0.000
y	-2.991	18.597	0.000
z	0.000	0.000	13.483

<r²> (average value of r²) Å²

<r²>	1275.844
(<r²>)^1/2	35.719

All results from a given calculation for C₁₀H₂₂ (Decane)

using model chemistry: PBEPBE/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: PBEPBE/3-21G*

States and conformations

All results from a given calculation for C₁₀H₂₂ (Decane)