CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-394.237157
Energy at 298.15K	-394.260806
HF Energy	-394.237157
Nuclear repulsion energy	517.221136

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3121	2997	0.00
2	A_g	3040	2919	0.00
3	A_g	3032	2911	0.00
4	A_g	3021	2901	0.00
5	A_g	3017	2897	0.00
6	A_g	3015	2895	0.00
7	A_g	1509	1449	0.00
8	A_g	1500	1440	0.00
9	A_g	1490	1431	0.00
10	A_g	1487	1428	0.00
11	A_g	1483	1423	0.00
12	A_g	1413	1357	0.00
13	A_g	1407	1351	0.00
14	A_g	1400	1344	0.00
15	A_g	1347	1293	0.00
16	A_g	1270	1220	0.00
17	A_g	1157	1111	0.00
18	A_g	1087	1043	0.00
19	A_g	1083	1040	0.00
20	A_g	1041	999	0.00
21	A_g	1030	989	0.00
22	A_g	899	863	0.00
23	A_g	502	482	0.00
24	A_g	357	343	0.00
25	A_g	223	214	0.00
26	A_g	133	128	0.00
27	A_u	3116	2992	121.80
28	A_u	3086	2963	201.79
29	A_u	3074	2951	4.78
30	A_u	3056	2934	0.11
31	A_u	3043	2922	0.06
32	A_u	1500	1440	18.30
33	A_u	1338	1284	0.03
34	A_u	1329	1276	1.05
35	A_u	1291	1240	0.17
36	A_u	1221	1172	0.02
37	A_u	1050	1008	0.12
38	A_u	927	890	0.61
39	A_u	802	770	0.90
40	A_u	737	708	1.52
41	A_u	729	700	6.86
42	A_u	248	238	0.00
43	A_u	154	148	0.00
44	A_u	129	124	0.00
45	A_u	53	51	0.01
46	A_u	31	30	0.00
47	B_g	3116	2992	0.00
48	B_g	3080	2958	0.00
49	B_g	3065	2943	0.00
50	B_g	3048	2927	0.00
51	B_g	3042	2920	0.00
52	B_g	1500	1440	0.00
53	B_g	1338	1285	0.00
54	B_g	1324	1271	0.00
55	B_g	1318	1265	0.00
56	B_g	1257	1206	0.00
57	B_g	1199	1151	0.00
58	B_g	993	954	0.00
59	B_g	861	827	0.00
60	B_g	760	729	0.00
61	B_g	730	701	0.00
62	B_g	248	238	0.00
63	B_g	163	157	0.00
64	B_g	106	102	0.00
65	B_g	78	75	0.00
66	B_u	3121	2997	82.80
67	B_u	3040	2919	99.10
68	B_u	3033	2912	234.86
69	B_u	3027	2907	23.96
70	B_u	3017	2897	4.50
71	B_u	3015	2895	0.06
72	B_u	1511	1451	17.94
73	B_u	1505	1445	2.44
74	B_u	1494	1434	1.42
75	B_u	1487	1427	0.31
76	B_u	1483	1424	0.05
77	B_u	1413	1356	5.82
78	B_u	1408	1352	2.83
79	B_u	1379	1324	0.71
80	B_u	1309	1257	0.98
81	B_u	1231	1182	0.58
82	B_u	1116	1071	7.18
83	B_u	1087	1043	0.29
84	B_u	1064	1021	0.52
85	B_u	1000	960	0.00
86	B_u	908	871	4.42
87	B_u	472	453	0.03
88	B_u	400	384	0.14
89	B_u	239	229	0.01
90	B_u	55	53	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66507.0 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 63853.3 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 B3PW91/6-31+G**

A	B	C
0.28456	0.00843	0.00831

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.765	0.000
C2	-0.002	-0.765	0.000
C3	-1.398	1.380	0.000
C4	1.398	-1.380	0.000
C5	-1.398	2.909	0.000
C6	1.398	-2.909	0.000
C7	-2.798	3.522	0.000
C8	2.798	-3.522	0.000
C9	-2.789	5.050	0.000
C10	2.789	-5.050	0.000
H11	0.557	1.126	0.878
H12	0.557	1.126	-0.878
H13	-0.557	-1.126	0.878
H14	-0.557	-1.126	-0.878
H15	-1.952	1.018	-0.878
H16	-1.952	1.018	0.878
H17	1.952	-1.018	-0.878
H18	1.952	-1.018	0.878
H19	-0.844	3.272	0.878
H20	-0.844	3.272	-0.878
H21	0.844	-3.272	0.878
H22	0.844	-3.272	-0.878
H23	-3.351	3.159	-0.877
H24	-3.351	3.159	0.877
H25	3.351	-3.159	-0.877
H26	3.351	-3.159	0.877
H27	-3.805	5.459	0.000
H28	-2.273	5.442	0.884
H29	-2.273	5.442	-0.884
H30	3.805	-5.459	0.000
H31	2.273	-5.442	0.884
H32	2.273	-5.442	-0.884

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		1.5291	1.5291	2.5583	2.5608	3.9294	3.9305	5.1181	5.1140	6.4475	1.0998	1.0998	2.1580	2.1580	2.1577	2.1577	2.7838	2.7838	2.7884	2.7884	4.2160	4.2160	4.2133	4.2133	5.2328	5.2328	6.0440	5.2764	5.2764	7.2930	6.6680	6.6680
C2	1.5291		2.5583	1.5291	3.9294	2.5608	5.1181	3.9305	6.4475	5.1140	2.1580	2.1580	1.0998	1.0998	2.7838	2.7838	2.1577	2.1577	4.2160	4.2160	2.7884	2.7884	5.2328	5.2328	4.2133	4.2133	7.2930	6.6680	6.6680	6.0440	5.2764	5.2764
C3	1.5291	2.5583		3.9278	1.5290	5.1190	2.5598	6.4526	3.9248	7.6723	2.1582	2.1582	2.7845	2.7845	1.0999	1.0999	4.2119	4.2119	2.1586	2.1586	5.2379	5.2379	2.7846	2.7846	6.6276	6.6276	4.7363	4.2488	4.2488	8.5925	7.7971	7.7971
C4	2.5583	1.5291	3.9278		5.1190	1.5290	6.4526	2.5598	7.6723	3.9248	2.7845	2.7845	2.1582	2.1582	4.2119	4.2119	1.0999	1.0999	5.2379	5.2379	2.1586	2.1586	6.6276	6.6276	2.7846	2.7846	8.5925	7.7971	7.7971	4.7363	4.2488	4.2488
C5	2.5608	3.9294	1.5290	5.1190		6.4542	1.5293	7.6788	2.5533	8.9924	2.7880	2.7880	4.2134	4.2134	2.1575	2.1575	5.2354	5.2354	1.1000	1.1000	6.6332	6.6332	2.1565	2.1565	7.7552	7.7552	3.5067	2.8225	2.8225	9.8529	9.1649	9.1649
C6	3.9294	2.5608	5.1190	1.5290	6.4542		7.6788	1.5293	8.9924	2.5533	4.2134	4.2134	2.7880	2.7880	5.2354	5.2354	2.1575	2.1575	6.6332	6.6332	1.1000	1.1000	7.7552	7.7552	2.1565	2.1565	9.8529	9.1649	9.1649	3.5067	2.8225	2.8225
C7	3.9305	5.1181	2.5598	6.4526	1.5293	7.6788		8.9972	1.5275	10.2321	4.2163	4.2163	5.2340	5.2340	2.7856	2.7856	6.6295	6.6295	2.1575	2.1575	7.7589	7.7589	1.0989	1.0989	9.1232	9.1232	2.1824	2.1783	2.1783	11.1472	10.3375	10.3375
C8	5.1181	3.9305	6.4526	2.5598	7.6788	1.5293	8.9972		10.2321	1.5275	5.2340	5.2340	4.2163	4.2163	6.6295	6.6295	2.7856	2.7856	7.7589	7.7589	2.1575	2.1575	9.1232	9.1232	1.0989	1.0989	11.1472	10.3375	10.3375	2.1824	2.1783	2.1783
C9	5.1140	6.4475	3.9248	7.6723	2.5533	8.9924	1.5275	10.2321		11.5373	5.2314	5.2314	6.6245	6.6245	4.2105	4.2105	7.7500	7.7500	2.7774	2.7774	9.1226	9.1226	2.1588	2.1588	10.2888	10.2888	1.0952	1.0963	1.0963	12.4058	11.6827	11.6827
C10	6.4475	5.1140	7.6723	3.9248	8.9924	2.5533	10.2321	1.5275	11.5373		6.6245	6.6245	5.2314	5.2314	7.7500	7.7500	4.2105	4.2105	9.1226	9.1226	2.7774	2.7774	10.2888	10.2888	2.1588	2.1588	12.4058	11.6827	11.6827	1.0952	1.0963	1.0963
H11	1.0998	2.1580	2.1582	2.7845	2.7880	4.2134	4.2163	5.2340	5.2314	6.6245		1.7562	2.5122	3.0652	3.0650	2.5121	3.1021	2.5571	2.5635	3.1073	4.4072	4.7442	4.7431	4.4063	5.4081	5.1152	6.2111	5.1619	5.4544	7.3939	6.7883	7.0133
H12	1.0998	2.1580	2.1582	2.7845	2.7880	4.2134	4.2163	5.2340	5.2314	6.6245	1.7562		3.0652	2.5122	2.5121	3.0650	2.5571	3.1021	3.1073	2.5635	4.7442	4.4072	4.4063	4.7431	5.1152	5.4081	6.2111	5.4544	5.1619	7.3939	7.0133	6.7883
H13	2.1580	1.0998	2.7845	2.1582	4.2134	2.7880	5.2340	4.2163	6.6245	5.2314	2.5122	3.0652		1.7562	3.1021	2.5571	3.0650	2.5121	4.4072	4.7442	2.5635	3.1073	5.4081	5.1152	4.7431	4.4063	7.3939	6.7883	7.0133	6.2111	5.1619	5.4544
H14	2.1580	1.0998	2.7845	2.1582	4.2134	2.7880	5.2340	4.2163	6.6245	5.2314	3.0652	2.5122	1.7562		2.5571	3.1021	2.5121	3.0650	4.7442	4.4072	3.1073	2.5635	5.1152	5.4081	4.4063	4.7431	7.3939	7.0133	6.7883	6.2111	5.4544	5.1619
H15	2.1577	2.7838	1.0999	4.2119	2.1575	5.2354	2.7856	6.6295	4.2105	7.7500	3.0650	2.5121	3.1021	2.5571		1.7560	4.4032	4.7404	3.0653	2.5125	5.4133	5.1206	2.5581	3.1024	6.7510	6.9754	4.8914	4.7734	4.4364	8.7097	7.9176	7.7190
H16	2.1577	2.7838	1.0999	4.2119	2.1575	5.2354	2.7856	6.6295	4.2105	7.7500	2.5121	3.0650	2.5571	3.1021	1.7560		4.7404	4.4032	2.5125	3.0653	5.1206	5.4133	3.1024	2.5581	6.9754	6.7510	4.8914	4.4364	4.7734	8.7097	7.7190	7.9176
H17	2.7838	2.1577	4.2119	1.0999	5.2354	2.1575	6.6295	2.7856	7.7500	4.2105	3.1021	2.5571	3.0650	2.5121	4.4032	4.7404		1.7560	5.4133	5.1206	3.0653	2.5125	6.7510	6.9754	2.5581	3.1024	8.7097	7.9176	7.7190	4.8914	4.7734	4.4364
H18	2.7838	2.1577	4.2119	1.0999	5.2354	2.1575	6.6295	2.7856	7.7500	4.2105	2.5571	3.1021	2.5121	3.0650	4.7404	4.4032	1.7560		5.1206	5.4133	2.5125	3.0653	6.9754	6.7510	3.1024	2.5581	8.7097	7.7190	7.9176	4.8914	4.4364	4.7734
H19	2.7884	4.2160	2.1586	5.2379	1.1000	6.6332	2.1575	7.7589	2.7774	9.1226	2.5635	3.1073	4.4072	4.7442	3.0653	2.5125	5.4133	5.1206		1.7561	6.7586	6.9830	3.0633	2.5104	7.8768	7.6787	3.7842	2.5985	3.1395	9.9302	9.2552	9.4214
H20	2.7884	4.2160	2.1586	5.2379	1.1000	6.6332	2.1575	7.7589	2.7774	9.1226	3.1073	2.5635	4.7442	4.4072	2.5125	3.0653	5.1206	5.4133	1.7561		6.9830	6.7586	2.5104	3.0633	7.6787	7.8768	3.7842	3.1395	2.5985	9.9302	9.4214	9.2552
H21	4.2160	2.7884	5.2379	2.1586	6.6332	1.1000	7.7589	2.1575	9.1226	2.7774	4.4072	4.7442	2.5635	3.1073	5.4133	5.1206	3.0653	2.5125	6.7586	6.9830		1.7561	7.8768	7.6787	3.0633	2.5104	9.9302	9.2552	9.4214	3.7842	2.5985	3.1395
H22	4.2160	2.7884	5.2379	2.1586	6.6332	1.1000	7.7589	2.1575	9.1226	2.7774	4.7442	4.4072	3.1073	2.5635	5.1206	5.4133	2.5125	3.0653	6.9830	6.7586	1.7561		7.6787	7.8768	2.5104	3.0633	9.9302	9.4214	9.2552	3.7842	3.1395	2.5985
H23	4.2133	5.2328	2.7846	6.6276	2.1565	7.7552	1.0989	9.1232	2.1588	10.2888	4.7431	4.4063	5.4081	5.1152	2.5581	3.1024	6.7510	6.9754	3.0633	2.5104	7.8768	7.6787		1.7548	9.2114	9.3771	2.5027	3.0788	2.5253	11.2361	10.4269	10.2771
H24	4.2133	5.2328	2.7846	6.6276	2.1565	7.7552	1.0989	9.1232	2.1588	10.2888	4.4063	4.7431	5.1152	5.4081	3.1024	2.5581	6.9754	6.7510	2.5104	3.0633	7.6787	7.8768	1.7548		9.3771	9.2114	2.5027	2.5253	3.0788	11.2361	10.2771	10.4269
H25	5.2328	4.2133	6.6276	2.7846	7.7552	2.1565	9.1232	1.0989	10.2888	2.1588	5.4081	5.1152	4.7431	4.4063	6.7510	6.9754	2.5581	3.1024	7.8768	7.6787	3.0633	2.5104	9.2114	9.3771		1.7548	11.2361	10.4269	10.2771	2.5027	3.0788	2.5253
H26	5.2328	4.2133	6.6276	2.7846	7.7552	2.1565	9.1232	1.0989	10.2888	2.1588	5.1152	5.4081	4.4063	4.7431	6.9754	6.7510	3.1024	2.5581	7.6787	7.8768	2.5104	3.0633	9.3771	9.2114	1.7548		11.2361	10.2771	10.4269	2.5027	2.5253	3.0788
H27	6.0440	7.2930	4.7363	8.5925	3.5067	9.8529	2.1824	11.1472	1.0952	12.4058	6.2111	6.2111	7.3939	7.3939	4.8914	4.8914	8.7097	8.7097	3.7842	3.7842	9.9302	9.9302	2.5027	2.5027	11.2361	11.2361		1.7689	1.7689	13.3078	12.5121	12.5121
H28	5.2764	6.6680	4.2488	7.7971	2.8225	9.1649	2.1783	10.3375	1.0963	11.6827	5.1619	5.4544	6.7883	7.0133	4.7734	4.4364	7.9176	7.7190	2.5985	3.1395	9.2552	9.4214	3.0788	2.5253	10.4269	10.2771	1.7689		1.7677	12.5121	11.7959	11.9276
H29	5.2764	6.6680	4.2488	7.7971	2.8225	9.1649	2.1783	10.3375	1.0963	11.6827	5.4544	5.1619	7.0133	6.7883	4.4364	4.7734	7.7190	7.9176	3.1395	2.5985	9.4214	9.2552	2.5253	3.0788	10.2771	10.4269	1.7689	1.7677		12.5121	11.9276	11.7959
H30	7.2930	6.0440	8.5925	4.7363	9.8529	3.5067	11.1472	2.1824	12.4058	1.0952	7.3939	7.3939	6.2111	6.2111	8.7097	8.7097	4.8914	4.8914	9.9302	9.9302	3.7842	3.7842	11.2361	11.2361	2.5027	2.5027	13.3078	12.5121	12.5121		1.7689	1.7689
H31	6.6680	5.2764	7.7971	4.2488	9.1649	2.8225	10.3375	2.1783	11.6827	1.0963	6.7883	7.0133	5.1619	5.4544	7.9176	7.7190	4.7734	4.4364	9.2552	9.4214	2.5985	3.1395	10.4269	10.2771	3.0788	2.5253	12.5121	11.7959	11.9276	1.7689		1.7677
H32	6.6680	5.2764	7.7971	4.2488	9.1649	2.8225	10.3375	2.1783	11.6827	1.0963	7.0133	6.7883	5.4544	5.1619	7.7190	7.9176	4.4364	4.7734	9.4214	9.2552	3.1395	2.5985	10.2771	10.4269	2.5253	3.0788	12.5121	11.9276	11.7959	1.7689	1.7677

picture of Decane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.546	C1	C2	H13	109.258
C1	C2	H14	109.258	C1	C3	C5	113.723
C1	C3	H15	109.224	C1	C3	H16	109.224
C2	C1	C3	113.546	C2	C1	H11	109.258
C2	C1	H12	109.258	C2	C4	C6	113.723
C2	C4	H17	109.224	C2	C4	H18	109.224
C3	C1	H11	109.271	C3	C1	H12	109.271
C3	C5	C7	113.648	C3	C5	H19	109.297
C3	C5	H20	109.297	C4	C2	H13	109.271
C4	C2	H14	109.271	C4	C6	C8	113.648
C4	C6	H21	109.297	C4	C6	H22	109.297
C5	C3	H15	109.223	C5	C3	H16	109.223
C5	C7	C9	113.291	C5	C7	H23	109.178
C5	C7	H24	109.178	C6	C4	H17	109.223
C6	C4	H18	109.223	C6	C8	C10	113.291
C6	C8	H25	109.178	C6	C8	H26	109.178
C7	C5	H19	109.192	C7	C5	H20	109.192
C7	C9	H27	111.571	C7	C9	H28	111.174
C7	C9	H29	111.174	C8	C6	H21	109.192
C8	C6	H22	109.192	C8	C10	H30	111.571
C8	C10	H31	111.174	C8	C10	H32	111.174
C9	C7	H23	109.484	C9	C7	H24	109.484
C10	C8	H25	109.484	C10	C8	H26	109.484
H11	C1	H12	105.959	H13	C2	H14	105.959
H15	C3	H16	105.931	H17	C4	H18	105.931
H19	C5	H20	105.927	H21	C6	H22	105.927
H23	C7	H24	105.965	H25	C8	H26	105.965
H27	C9	H28	107.636	H27	C9	H29	107.636
H28	C9	H29	107.454	H30	C10	H31	107.636
H30	C10	H32	107.636	H31	C10	H32	107.454

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.191
2	C	-0.191
3	C	-0.266
4	C	-0.266
5	C	-0.370
6	C	-0.370
7	C	-0.175
8	C	-0.175
9	C	-0.699
10	C	-0.699
11	H	0.153
12	H	0.153
13	H	0.153
14	H	0.153
15	H	0.152
16	H	0.152
17	H	0.152
18	H	0.152
19	H	0.152
20	H	0.152
21	H	0.152
22	H	0.152
23	H	0.154
24	H	0.154
25	H	0.154
26	H	0.154
27	H	0.161
28	H	0.159
29	H	0.159
30	H	0.161
31	H	0.159
32	H	0.159

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	-69.248	0.024	0.000
y	0.024	-70.821	0.000
z	0.000	0.000	-67.206

Traceless
	x	y	z
x	-0.235	0.024	0.000
y	0.024	-2.594	0.000
z	0.000	0.000	2.829

Polar
3z²-r²	5.657
x²-y²	1.573
xy	0.024
xz	0.000
yz	0.000

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

	x	y	z
x	17.819	-2.741	0.000
y	-2.741	20.866	0.000
z	0.000	0.000	14.944

<r²> (average value of r²) Å²

<r²>	1262.971
(<r²>)^1/2	35.538

All results from a given calculation for C₁₀H₂₂ (Decane)

using model chemistry: B3PW91/6-31+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: B3PW91/6-31+G**

States and conformations

All results from a given calculation for C₁₀H₂₂ (Decane)