CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-234.860492
Energy at 298.15K	-234.873133
HF Energy	-234.175414
Nuclear repulsion energy	228.860278

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 CID/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3361	3104	20.20
2	A	3281	3031	4.74
3	A	3263	3014	25.89
4	A	3239	2992	40.91
5	A	3237	2990	61.85
6	A	3208	2963	51.08
7	A	3189	2946	1.53
8	A	3178	2935	3.78
9	A	3162	2920	29.76
10	A	3155	2915	70.70
11	A	3147	2907	3.58
12	A	3143	2903	8.55
13	A	1832	1692	7.61
14	A	1612	1489	5.34
15	A	1600	1478	0.88
16	A	1599	1477	6.61
17	A	1591	1470	0.71
18	A	1586	1465	2.00
19	A	1546	1428	1.26
20	A	1519	1404	2.73
21	A	1506	1391	0.56
22	A	1446	1336	0.32
23	A	1412	1305	0.56
24	A	1399	1292	0.10
25	A	1393	1287	0.54
26	A	1349	1246	2.64
27	A	1327	1225	0.08
28	A	1273	1176	0.30
29	A	1197	1106	2.44
30	A	1135	1048	0.21
31	A	1113	1028	6.52
32	A	1093	1010	2.91
33	A	1088	1005	7.97
34	A	1009	932	38.64
35	A	998	921	6.38
36	A	980	905	0.87
37	A	956	883	1.52
38	A	842	778	0.77
39	A	770	711	2.57
40	A	685	633	9.58
41	A	480	444	1.03
42	A	377	348	0.29
43	A	375	346	0.20
44	A	260	240	0.00
45	A	184	170	0.03
46	A	135	125	0.04
47	A	97	90	0.01
48	A	79	73	0.02

Unscaled Zero Point Vibrational Energy (zpe) 38202.9 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 35288.1 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 CID/6-31G*

A	B	C
0.45151	0.04193	0.04117

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

Geometric Data calculated at CID/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.058	-0.183	-0.442
C2	2.030	-0.199	0.392
C3	0.769	0.593	0.220
C4	-0.469	-0.296	0.100
C5	-1.762	0.500	-0.041
C6	-2.993	-0.389	-0.164
H7	3.060	0.432	-1.331
H8	3.940	-0.782	-0.270
H9	2.075	-0.834	1.270
H10	0.642	1.263	1.073
H11	0.854	1.226	-0.665
H12	-0.351	-0.957	-0.761
H13	-0.537	-0.944	0.977
H14	-1.873	1.160	0.821
H15	-1.691	1.149	-0.915
H16	-3.901	0.203	-0.264
H17	-2.920	-1.037	-1.037
H18	-3.105	-1.026	0.713

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3241	2.5062	3.5706	4.8847	6.0610	1.0812	1.0797	2.0794	3.1980	2.6256	3.5102	3.9392	5.2651	4.9555	6.9725	6.0686	6.3267
C2	1.3241		1.4993	2.5185	3.8802	5.0575	2.1042	2.1039	1.0846	2.1282	2.1287	2.7521	2.7362	4.1557	4.1687	5.9814	5.2207	5.2112
C3	2.5062	1.4993		1.5286	2.5457	3.9067	2.7707	3.4909	2.2011	1.0931	1.0909	2.1486	2.1539	2.7686	2.7659	4.7113	4.2246	4.2272
C4	3.5706	2.5185	1.5286		1.5241	2.5391	3.8768	4.4514	2.8514	2.1480	2.1566	1.0916	1.0926	2.1476	2.1473	3.4871	2.8018	2.8028
C5	4.8847	3.8802	2.5457	1.5241		1.5234	4.9915	5.8487	4.2678	2.7574	2.7857	2.1521	2.1490	1.0917	1.0917	2.1715	2.1674	2.1676
C6	6.0610	5.0575	3.9067	2.5391	1.5234		6.2184	6.9448	5.2853	4.1804	4.2022	2.7675	2.7643	2.1507	2.1503	1.0888	1.0895	1.0896
H7	1.0812	2.1042	2.7707	3.8768	4.9915	6.2184		1.8371	3.0563	3.5092	2.4367	3.7266	4.4894	5.4310	4.8226	7.0460	6.1651	6.6561
H8	1.0797	2.1039	3.4909	4.4514	5.8487	6.9448	1.8371		2.4201	4.1069	3.7028	4.3222	4.6503	6.2257	5.9881	7.9030	6.9078	7.1173
H9	2.0794	1.0846	2.2011	2.8514	4.2678	5.2853	3.0563	2.4201		2.5476	3.0786	3.1657	2.6301	4.4457	4.7845	6.2561	5.5057	5.2127
H10	3.1980	2.1282	1.0931	2.1480	2.7574	4.1804	3.5092	4.1069	2.5476		1.7514	3.0463	2.5041	2.5301	3.0681	4.8535	4.7370	4.4058
H11	2.6256	2.1287	1.0909	2.1566	2.7857	4.2022	2.4367	3.7028	3.0786	1.7514		2.4954	3.0556	3.1067	2.5589	4.8808	4.4169	4.7583
H12	3.5102	2.7521	2.1486	1.0916	2.1521	2.7675	3.7266	4.3222	3.1657	3.0463	2.4954		1.7474	3.0503	2.5013	3.7681	2.5857	3.1241
H13	3.9392	2.7362	2.1539	1.0926	2.1490	2.7643	4.4894	4.6503	2.6301	2.5041	3.0556	1.7474		2.4972	3.0482	3.7646	3.1216	2.5827
H14	5.2651	4.1557	2.7686	2.1476	1.0917	2.1507	5.4310	6.2257	4.4457	2.5301	3.1067	3.0503	2.4972		1.7463	2.4915	3.0626	2.5115
H15	4.9555	4.1687	2.7659	2.1473	1.0917	2.1503	4.8226	5.9881	4.7845	3.0681	2.5589	2.5013	3.0482	1.7463		2.4907	2.5112	3.0624
H16	6.9725	5.9814	4.7113	3.4871	2.1715	1.0888	7.0460	7.9030	6.2561	4.8535	4.8808	3.7681	3.7646	2.4915	2.4907		1.7600	1.7600
H17	6.0686	5.2207	4.2246	2.8018	2.1674	1.0895	6.1651	6.9078	5.5057	4.7370	4.4169	2.5857	3.1216	3.0626	2.5112	1.7600		1.7593
H18	6.3267	5.2112	4.2272	2.8028	2.1676	1.0896	6.6561	7.1173	5.2127	4.4058	4.7583	3.1241	2.5827	2.5115	3.0624	1.7600	1.7593

picture of hex-1-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.047	C1	C2	H9	119.046
C2	C1	H7	121.721	C2	C1	H8	121.822
C2	C3	C4	112.556	C2	C3	H10	109.357
C2	C3	H11	109.525	C3	C2	H9	115.903
C3	C4	C5	113.007	C3	C4	H12	109.032
C3	C4	H13	109.385	C4	C3	H10	108.900
C4	C3	H11	109.700	C4	C5	C6	112.854
C4	C5	H14	109.249	C4	C5	H15	109.230
C5	C4	H12	109.615	C5	C4	H13	109.313
C5	C6	H16	111.381	C5	C6	H17	111.007
C5	C6	H18	111.016	C6	C5	H14	109.550
C6	C5	H15	109.519	H7	C1	H8	116.458
H10	C3	H11	106.623	H12	C4	H13	106.264
H14	C5	H15	106.222	H16	C6	H17	107.802
H16	C6	H18	107.793	H17	C6	H18	107.678

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ (hex-1-ene)

using model chemistry: CID/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 C6H12 (hex-1-ene)

using model chemistry: CID/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂ (hex-1-ene)