CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-393.900234
Energy at 298.15K	-393.923998
HF Energy	-393.900234
Nuclear repulsion energy	518.603720

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 HSEh1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3145	3001	0.00
2	A_g	3058	2919	0.00
3	A_g	3048	2909	0.00
4	A_g	3037	2898	0.00
5	A_g	3031	2893	0.00
6	A_g	3030	2891	0.00
7	A_g	1521	1451	0.00
8	A_g	1511	1442	0.00
9	A_g	1499	1430	0.00
10	A_g	1496	1428	0.00
11	A_g	1491	1423	0.00
12	A_g	1427	1361	0.00
13	A_g	1423	1358	0.00
14	A_g	1413	1348	0.00
15	A_g	1356	1294	0.00
16	A_g	1276	1217	0.00
17	A_g	1170	1116	0.00
18	A_g	1099	1049	0.00
19	A_g	1096	1046	0.00
20	A_g	1053	1005	0.00
21	A_g	1044	996	0.00
22	A_g	908	867	0.00
23	A_g	506	483	0.00
24	A_g	359	343	0.00
25	A_g	226	216	0.00
26	A_g	134	128	0.00
27	A_u	3137	2994	105.31
28	A_u	3103	2962	192.02
29	A_u	3091	2950	3.07
30	A_u	3073	2933	0.23
31	A_u	3060	2920	0.08
32	A_u	1510	1441	14.10
33	A_u	1346	1284	0.03
34	A_u	1337	1276	0.82
35	A_u	1300	1241	0.08
36	A_u	1230	1174	0.07
37	A_u	1055	1007	0.16
38	A_u	931	889	0.77
39	A_u	805	768	1.06
40	A_u	741	707	1.77
41	A_u	735	701	8.62
42	A_u	255	244	0.00
43	A_u	159	152	0.00
44	A_u	132	126	0.00
45	A_u	58	55	0.00
46	A_u	32	30	0.00
47	B_g	3137	2994	0.00
48	B_g	3098	2957	0.00
49	B_g	3082	2942	0.00
50	B_g	3066	2925	0.00
51	B_g	3058	2919	0.00
52	B_g	1510	1441	0.00
53	B_g	1346	1285	0.00
54	B_g	1332	1271	0.00
55	B_g	1326	1266	0.00
56	B_g	1265	1208	0.00
57	B_g	1209	1154	0.00
58	B_g	998	953	0.00
59	B_g	865	825	0.00
60	B_g	763	728	0.00
61	B_g	735	701	0.00
62	B_g	255	243	0.00
63	B_g	168	161	0.00
64	B_g	111	106	0.00
65	B_g	80	76	0.00
66	B_u	3145	3001	72.73
67	B_u	3058	2919	82.99
68	B_u	3049	2910	186.84
69	B_u	3043	2904	32.06
70	B_u	3032	2894	4.16
71	B_u	3030	2891	0.19
72	B_u	1522	1453	11.08
73	B_u	1516	1447	1.20
74	B_u	1504	1435	0.75
75	B_u	1495	1427	0.46
76	B_u	1492	1423	0.01
77	B_u	1425	1360	0.28
78	B_u	1423	1358	5.91
79	B_u	1389	1326	0.95
80	B_u	1316	1255	1.51
81	B_u	1236	1179	1.69
82	B_u	1125	1074	6.92
83	B_u	1099	1049	0.32
84	B_u	1078	1029	0.36
85	B_u	1015	968	0.02
86	B_u	916	874	4.90
87	B_u	476	454	0.05
88	B_u	404	386	0.12
89	B_u	241	230	0.02
90	B_u	56	53	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66967.5 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 63907.1 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 HSEh1PBE/6-31G**

A	B	C
0.28489	0.00849	0.00837

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.762	0.000
C2	-0.002	-0.762	0.000
C3	-1.395	1.373	0.000
C4	1.395	-1.373	0.000
C5	-1.395	2.898	0.000
C6	1.395	-2.898	0.000
C7	-2.793	3.507	0.000
C8	2.793	-3.507	0.000
C9	-2.782	5.030	0.000
C10	2.782	-5.030	0.000
H11	0.558	1.124	0.877
H12	0.558	1.124	-0.877
H13	-0.558	-1.124	0.877
H14	-0.558	-1.124	-0.877
H15	-1.949	1.010	-0.877
H16	-1.949	1.010	0.877
H17	1.949	-1.010	-0.877
H18	1.949	-1.010	0.877
H19	-0.841	3.262	0.877
H20	-0.841	3.262	-0.877
H21	0.841	-3.262	0.877
H22	0.841	-3.262	-0.877
H23	-3.345	3.142	-0.877
H24	-3.345	3.142	0.877
H25	3.345	-3.142	-0.877
H26	3.345	-3.142	0.877
H27	-3.796	5.441	0.000
H28	-2.265	5.421	0.883
H29	-2.265	5.421	-0.883
H30	3.796	-5.441	0.000
H31	2.265	-5.421	0.883
H32	2.265	-5.421	-0.883

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		1.5249	1.5248	2.5494	2.5519	3.9162	3.9173	5.1003	5.0955	6.4247	1.0994	1.0994	2.1547	2.1547	2.1542	2.1542	2.7754	2.7754	2.7801	2.7801	4.2035	4.2035	4.1997	4.1997	5.2141	5.2141	6.0267	5.2554	5.2554	7.2718	6.6430	6.6430
C2	1.5249		2.5494	1.5248	3.9162	2.5519	5.1003	3.9173	6.4247	5.0955	2.1547	2.1547	1.0994	1.0994	2.7754	2.7754	2.1542	2.1542	4.2035	4.2035	2.7801	2.7801	5.2141	5.2141	4.1997	4.1997	7.2718	6.6430	6.6430	6.0267	5.2554	5.2554
C3	1.5248	2.5494		3.9146	1.5247	5.1014	2.5509	6.4305	3.9110	7.6450	2.1548	2.1548	2.7762	2.7762	1.0995	1.0995	4.1993	4.1993	2.1551	2.1551	5.2205	5.2205	2.7751	2.7751	6.6048	6.6048	4.7240	4.2331	4.2331	8.5664	7.7672	7.7672
C4	2.5494	1.5248	3.9146		5.1014	1.5247	6.4305	2.5509	7.6450	3.9110	2.7762	2.7762	2.1548	2.1548	4.1993	4.1993	1.0995	1.0995	5.2205	5.2205	2.1551	2.1551	6.6048	6.6048	2.7751	2.7751	8.5664	7.7672	7.7672	4.7240	4.2331	4.2331
C5	2.5519	3.9162	1.5247	5.1014		6.4322	1.5251	7.6522	2.5436	8.9608	2.7798	2.7798	4.2010	4.2010	2.1542	2.1542	5.2179	5.2179	1.0995	1.0995	6.6116	6.6116	2.1523	2.1523	7.7276	7.7276	3.4980	2.8109	2.8109	9.8229	9.1308	9.1308
C6	3.9162	2.5519	5.1014	1.5247	6.4322		7.6522	1.5251	8.9608	2.5436	4.2010	4.2010	2.7798	2.7798	5.2179	5.2179	2.1542	2.1542	6.6116	6.6116	1.0995	1.0995	7.7276	7.7276	2.1523	2.1523	9.8229	9.1308	9.1308	3.4980	2.8109	2.8109
C7	3.9173	5.1003	2.5509	6.4305	1.5251	7.6522		8.9661	1.5232	10.1958	4.2039	4.2039	5.2165	5.2165	2.7772	2.7772	6.6078	6.6078	2.1542	2.1542	7.7325	7.7325	1.0983	1.0983	9.0913	9.0913	2.1793	2.1732	2.1732	11.1124	10.2985	10.2985
C8	5.1003	3.9173	6.4305	2.5509	7.6522	1.5251	8.9661		10.1958	1.5232	5.2165	5.2165	4.2039	4.2039	6.6078	6.6078	2.7772	2.7772	7.7325	7.7325	2.1542	2.1542	9.0913	9.0913	1.0983	1.0983	11.1124	10.2985	10.2985	2.1793	2.1732	2.1732
C9	5.0955	6.4247	3.9110	7.6450	2.5436	8.9608	1.5232	10.1958		11.4960	5.2132	5.2132	6.6023	6.6023	4.1976	4.1976	7.7227	7.7227	2.7682	2.7682	9.0913	9.0913	2.1563	2.1563	10.2514	10.2514	1.0943	1.0956	1.0956	12.3661	11.6390	11.6390
C10	6.4247	5.0955	7.6450	3.9110	8.9608	2.5436	10.1958	1.5232	11.4960		6.6023	6.6023	5.2132	5.2132	7.7227	7.7227	4.1976	4.1976	9.0913	9.0913	2.7682	2.7682	10.2514	10.2514	2.1563	2.1563	12.3661	11.6390	11.6390	1.0943	1.0956	1.0956
H11	1.0994	2.1547	2.1548	2.7762	2.7798	4.2010	4.2039	5.2165	5.2132	6.6023		1.7545	2.5098	3.0623	3.0621	2.5097	3.0937	2.5482	2.5546	3.0990	4.3955	4.7327	4.7307	4.3936	5.3895	5.0962	6.1937	5.1406	5.4336	7.3732	6.7640	6.9892
H12	1.0994	2.1547	2.1548	2.7762	2.7798	4.2010	4.2039	5.2165	5.2132	6.6023	1.7545		3.0623	2.5098	2.5097	3.0621	2.5482	3.0937	3.0990	2.5546	4.7327	4.3955	4.3936	4.7307	5.0962	5.3895	6.1937	5.4336	5.1406	7.3732	6.9892	6.7640
H13	2.1547	1.0994	2.7762	2.1548	4.2010	2.7798	5.2165	4.2039	6.6023	5.2132	2.5098	3.0623		1.7545	3.0937	2.5482	3.0621	2.5097	4.3955	4.7327	2.5546	3.0990	5.3895	5.0962	4.7307	4.3936	7.3732	6.7640	6.9892	6.1937	5.1406	5.4336
H14	2.1547	1.0994	2.7762	2.1548	4.2010	2.7798	5.2165	4.2039	6.6023	5.2132	3.0623	2.5098	1.7545		2.5482	3.0937	2.5097	3.0621	4.7327	4.3955	3.0990	2.5546	5.0962	5.3895	4.3936	4.7307	7.3732	6.9892	6.7640	6.1937	5.4336	5.1406
H15	2.1542	2.7754	1.0995	4.1993	2.1542	5.2179	2.7772	6.6078	4.1976	7.7227	3.0621	2.5097	3.0937	2.5482		1.7543	4.3914	4.7288	3.0623	2.5101	5.3960	5.1028	2.5480	3.0932	6.7287	6.9535	4.8800	4.7592	4.4218	8.6836	7.8877	7.6888
H16	2.1542	2.7754	1.0995	4.1993	2.1542	5.2179	2.7772	6.6078	4.1976	7.7227	2.5097	3.0621	2.5482	3.0937	1.7543		4.7288	4.3914	2.5101	3.0623	5.1028	5.3960	3.0932	2.5480	6.9535	6.7287	4.8800	4.4218	4.7592	8.6836	7.6888	7.8877
H17	2.7754	2.1542	4.1993	1.0995	5.2179	2.1542	6.6078	2.7772	7.7227	4.1976	3.0937	2.5482	3.0621	2.5097	4.3914	4.7288		1.7543	5.3960	5.1028	3.0623	2.5101	6.7287	6.9535	2.5480	3.0932	8.6836	7.8877	7.6888	4.8800	4.7592	4.4218
H18	2.7754	2.1542	4.1993	1.0995	5.2179	2.1542	6.6078	2.7772	7.7227	4.1976	2.5482	3.0937	2.5097	3.0621	4.7288	4.3914	1.7543		5.1028	5.3960	2.5101	3.0623	6.9535	6.7287	3.0932	2.5480	8.6836	7.6888	7.8877	4.8800	4.4218	4.7592
H19	2.7801	4.2035	2.1551	5.2205	1.0995	6.6116	2.1542	7.7325	2.7682	9.0913	2.5546	3.0990	4.3955	4.7327	3.0623	2.5101	5.3960	5.1028		1.7543	6.7375	6.9622	3.0599	2.5074	7.8493	7.6508	3.7753	2.5860	3.1281	9.9006	9.2216	9.3880
H20	2.7801	4.2035	2.1551	5.2205	1.0995	6.6116	2.1542	7.7325	2.7682	9.0913	3.0990	2.5546	4.7327	4.3955	2.5101	3.0623	5.1028	5.3960	1.7543		6.9622	6.7375	2.5074	3.0599	7.6508	7.8493	3.7753	3.1281	2.5860	9.9006	9.3880	9.2216
H21	4.2035	2.7801	5.2205	2.1551	6.6116	1.0995	7.7325	2.1542	9.0913	2.7682	4.3955	4.7327	2.5546	3.0990	5.3960	5.1028	3.0623	2.5101	6.7375	6.9622		1.7543	7.8493	7.6508	3.0599	2.5074	9.9006	9.2216	9.3880	3.7753	2.5860	3.1281
H22	4.2035	2.7801	5.2205	2.1551	6.6116	1.0995	7.7325	2.1542	9.0913	2.7682	4.7327	4.3955	3.0990	2.5546	5.1028	5.3960	2.5101	3.0623	6.9622	6.7375	1.7543		7.6508	7.8493	2.5074	3.0599	9.9006	9.3880	9.2216	3.7753	3.1281	2.5860
H23	4.1997	5.2141	2.7751	6.6048	2.1523	7.7276	1.0983	9.0913	2.1563	10.2514	4.7307	4.3936	5.3895	5.0962	2.5480	3.0932	6.7287	6.9535	3.0599	2.5074	7.8493	7.6508		1.7531	9.1788	9.3448	2.5018	3.0752	2.5221	11.2001	10.3869	10.2368
H24	4.1997	5.2141	2.7751	6.6048	2.1523	7.7276	1.0983	9.0913	2.1563	10.2514	4.3936	4.7307	5.0962	5.3895	3.0932	2.5480	6.9535	6.7287	2.5074	3.0599	7.6508	7.8493	1.7531		9.3448	9.1788	2.5018	2.5221	3.0752	11.2001	10.2368	10.3869
H25	5.2141	4.1997	6.6048	2.7751	7.7276	2.1523	9.0913	1.0983	10.2514	2.1563	5.3895	5.0962	4.7307	4.3936	6.7287	6.9535	2.5480	3.0932	7.8493	7.6508	3.0599	2.5074	9.1788	9.3448		1.7531	11.2001	10.3869	10.2368	2.5018	3.0752	2.5221
H26	5.2141	4.1997	6.6048	2.7751	7.7276	2.1523	9.0913	1.0983	10.2514	2.1563	5.0962	5.3895	4.3936	4.7307	6.9535	6.7287	3.0932	2.5480	7.6508	7.8493	2.5074	3.0599	9.3448	9.1788	1.7531		11.2001	10.2368	10.3869	2.5018	2.5221	3.0752
H27	6.0267	7.2718	4.7240	8.5664	3.4980	9.8229	2.1793	11.1124	1.0943	12.3661	6.1937	6.1937	7.3732	7.3732	4.8800	4.8800	8.6836	8.6836	3.7753	3.7753	9.9006	9.9006	2.5018	2.5018	11.2001	11.2001		1.7679	1.7679	13.2694	12.4699	12.4699
H28	5.2554	6.6430	4.2331	7.7672	2.8109	9.1308	2.1732	10.2985	1.0956	11.6390	5.1406	5.4336	6.7640	6.9892	4.7592	4.4218	7.8877	7.6888	2.5860	3.1281	9.2216	9.3880	3.0752	2.5221	10.3869	10.2368	1.7679		1.7659	12.4699	11.7497	11.8816
H29	5.2554	6.6430	4.2331	7.7672	2.8109	9.1308	2.1732	10.2985	1.0956	11.6390	5.4336	5.1406	6.9892	6.7640	4.4218	4.7592	7.6888	7.8877	3.1281	2.5860	9.3880	9.2216	2.5221	3.0752	10.2368	10.3869	1.7679	1.7659		12.4699	11.8816	11.7497
H30	7.2718	6.0267	8.5664	4.7240	9.8229	3.4980	11.1124	2.1793	12.3661	1.0943	7.3732	7.3732	6.1937	6.1937	8.6836	8.6836	4.8800	4.8800	9.9006	9.9006	3.7753	3.7753	11.2001	11.2001	2.5018	2.5018	13.2694	12.4699	12.4699		1.7679	1.7679
H31	6.6430	5.2554	7.7672	4.2331	9.1308	2.8109	10.2985	2.1732	11.6390	1.0956	6.7640	6.9892	5.1406	5.4336	7.8877	7.6888	4.7592	4.4218	9.2216	9.3880	2.5860	3.1281	10.3869	10.2368	3.0752	2.5221	12.4699	11.7497	11.8816	1.7679		1.7659
H32	6.6430	5.2554	7.7672	4.2331	9.1308	2.8109	10.2985	2.1732	11.6390	1.0956	6.9892	6.7640	5.4336	5.1406	7.6888	7.8877	4.4218	4.7592	9.3880	9.2216	3.1281	2.5860	10.2368	10.3869	2.5221	3.0752	12.4699	11.8816	11.7497	1.7679	1.7659

picture of Decane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.429	C1	C2	H13	109.310
C1	C2	H14	109.310	C1	C3	C5	113.611
C1	C3	H15	109.273	C1	C3	H16	109.273
C2	C1	C3	113.429	C2	C1	H11	109.310
C2	C1	H12	109.310	C2	C4	C6	113.611
C2	C4	H17	109.273	C2	C4	H18	109.273
C3	C1	H11	109.323	C3	C1	H12	109.323
C3	C5	C7	113.525	C3	C5	H19	109.345
C3	C5	H20	109.345	C4	C2	H13	109.323
C4	C2	H14	109.323	C4	C6	C8	113.525
C4	C6	H21	109.345	C4	C6	H22	109.345
C5	C3	H15	109.277	C5	C3	H16	109.277
C5	C7	C9	113.115	C5	C7	H23	109.175
C5	C7	H24	109.175	C6	C4	H17	109.277
C6	C4	H18	109.277	C6	C8	C10	113.115
C6	C8	H25	109.175	C6	C8	H26	109.175
C7	C5	H19	109.253	C7	C5	H20	109.253
C7	C9	H27	111.682	C7	C9	H28	111.115
C7	C9	H29	111.115	C8	C6	H21	109.253
C8	C6	H22	109.253	C8	C10	H30	111.682
C8	C10	H31	111.115	C8	C10	H32	111.115
C9	C7	H23	109.613	C9	C7	H24	109.613
C10	C8	H25	109.613	C10	C8	H26	109.613
H11	C1	H12	105.868	H13	C2	H14	105.868
H15	C3	H16	105.837	H17	C4	H18	105.837
H19	C5	H20	105.833	H21	C6	H22	105.833
H23	C7	H24	105.894	H25	C8	H26	105.894
H27	C9	H28	107.666	H27	C9	H29	107.666
H28	C9	H29	107.400	H30	C10	H31	107.666
H30	C10	H32	107.666	H31	C10	H32	107.400

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.233
2	C	-0.233
3	C	-0.233
4	C	-0.233
5	C	-0.225
6	C	-0.225
7	C	-0.238
8	C	-0.238
9	C	-0.390
10	C	-0.390
11	H	0.117
12	H	0.117
13	H	0.117
14	H	0.117
15	H	0.117
16	H	0.117
17	H	0.117
18	H	0.117
19	H	0.116
20	H	0.116
21	H	0.116
22	H	0.116
23	H	0.120
24	H	0.120
25	H	0.120
26	H	0.120
27	H	0.126
28	H	0.127
29	H	0.127
30	H	0.126
31	H	0.127
32	H	0.127

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	-67.946	0.128	0.000
y	0.128	-69.093	0.000
z	0.000	0.000	-66.501

Traceless
	x	y	z
x	-0.149	0.128	0.000
y	0.128	-1.869	0.000
z	0.000	0.000	2.018

Polar
3z²-r²	4.036
x²-y²	1.147
xy	0.128
xz	0.000
yz	0.000

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

	x	y	z
x	16.210	-2.857	0.000
y	-2.857	19.135	0.000
z	0.000	0.000	14.045

<r²> (average value of r²) Å²

<r²>	1253.840
(<r²>)^1/2	35.410

All results from a given calculation for C₁₀H₂₂ (Decane)

using model chemistry: HSEh1PBE/6-31G**

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: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for C₁₀H₂₂ (Decane)