CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G(2df,p)

	hartrees
Energy at 0K	-235.225061
Energy at 298.15K	-235.237577
HF Energy	-234.205480
Nuclear repulsion energy	229.508724

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 MP2=FULL/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3316	3117	8.95
2	A	3223	3029	2.90
3	A	3210	3017	16.60
4	A	3208	3015	25.96
5	A	3206	3014	21.93
6	A	3172	2981	34.93
7	A	3155	2966	0.30
8	A	3143	2954	0.74
9	A	3113	2926	31.40
10	A	3109	2922	34.94
11	A	3100	2913	7.72
12	A	3093	2907	3.50
13	A	1716	1613	6.65
14	A	1551	1458	4.46
15	A	1545	1452	6.47
16	A	1538	1445	1.84
17	A	1525	1433	0.44
18	A	1516	1425	2.10
19	A	1475	1386	1.52
20	A	1440	1354	2.58
21	A	1419	1333	0.35
22	A	1370	1288	0.97
23	A	1365	1283	0.37
24	A	1344	1263	0.14
25	A	1336	1256	0.54
26	A	1283	1206	1.65
27	A	1273	1197	0.18
28	A	1218	1145	0.33
29	A	1152	1083	3.17
30	A	1113	1046	0.23
31	A	1075	1010	2.74
32	A	1062	998	5.37
33	A	1049	986	8.04
34	A	968	910	0.67
35	A	947	890	31.25
36	A	941	884	1.99
37	A	930	874	1.91
38	A	811	763	0.61
39	A	751	706	3.47
40	A	668	628	9.02
41	A	457	430	1.03
42	A	367	345	0.21
43	A	361	340	0.27
44	A	263	247	0.00
45	A	182	171	0.02
46	A	135	127	0.05
47	A	98	92	0.01
48	A	76	72	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37182.4 cm^-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 34947.8 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 MP2=FULL/6-31G(2df,p)

A	B	C
0.43036	0.04278	0.04193

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

Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.011	-0.305	-0.428
C2	2.020	-0.093	0.437
C3	0.768	0.657	0.128
C4	-0.454	-0.258	0.148
C5	-1.753	0.487	-0.119
C6	-2.960	-0.438	-0.103
H7	2.975	0.098	-1.431
H8	3.885	-0.880	-0.161
H9	2.090	-0.517	1.434
H10	0.621	1.455	0.861
H11	0.852	1.132	-0.851
H12	-0.320	-1.045	-0.598
H13	-0.516	-0.760	1.118
H14	-1.877	1.272	0.630
H15	-1.685	0.990	-1.086
H16	-3.885	0.105	-0.296
H17	-2.865	-1.214	-0.862
H18	-3.058	-0.931	0.864

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3317	2.5030	3.5127	4.8385	5.9812	1.0821	1.0805	2.0878	3.2357	2.6273	3.4161	3.8772	5.2434	4.9155	6.9089	5.9608	6.2364
C2	1.3317		1.4919	2.4964	3.8572	5.0212	2.1067	2.1110	1.0859	2.1296	2.1268	2.7298	2.7091	4.1336	4.1497	5.9533	5.1768	5.1647
C3	2.5030	1.4919		1.5267	2.5382	3.8922	2.7599	3.4880	2.1978	1.0936	1.0922	2.1464	2.1525	2.7611	2.7572	4.7043	4.2039	4.2072
C4	3.5127	2.4964	1.5267		1.5206	2.5250	3.7922	4.3948	2.8624	2.1448	2.1539	1.0926	1.0935	2.1441	2.1440	3.4782	2.7826	2.7832
C5	4.8385	3.8572	2.5382	1.5206		1.5210	4.9217	5.8015	4.2643	2.7446	2.7819	2.1513	2.1476	1.0923	1.0922	2.1733	2.1633	2.1635
C6	5.9812	5.0212	3.8922	2.5250	1.5210		6.1056	6.8601	5.2795	4.1640	4.1906	2.7540	2.7510	2.1526	2.1522	1.0892	1.0896	1.0897
H7	1.0821	2.1067	2.7599	3.7922	4.9217	6.1056		1.8439	3.0615	3.5551	2.4313	3.5858	4.4069	5.4008	4.7574	6.9531	6.0119	6.5366
H8	1.0805	2.1110	3.4880	4.3948	5.8015	6.8601	1.8439		2.4290	4.1419	3.7048	4.2312	4.5850	6.2017	5.9486	7.8335	6.7943	7.0191
H9	2.0878	1.0859	2.1978	2.8624	4.2643	5.2795	3.0615	2.4290		2.5248	3.0778	3.1963	2.6363	4.4250	4.7826	6.2511	5.5049	5.1963
H10	3.2357	2.1296	1.0936	2.1448	2.7446	4.1640	3.5551	4.1419	2.5248		1.7578	3.0439	2.5029	2.5153	3.0536	4.8440	4.7160	4.3854
H11	2.6273	2.1268	1.0922	2.1539	2.7819	4.1906	2.4313	3.7048	3.0778	1.7578		2.4858	3.0543	3.1086	2.5523	4.8791	4.3953	4.7426
H12	3.4161	2.7298	2.1464	1.0926	2.1513	2.7540	3.5858	4.2312	3.1963	3.0439	2.4858		1.7504	3.0495	2.4990	3.7578	2.5637	3.1062
H13	3.8772	2.7091	2.1525	1.0935	2.1476	2.7510	4.4069	4.5850	2.6363	2.5029	3.0543	1.7504		2.4932	3.0472	3.7542	3.1050	2.5607
H14	5.2434	4.1336	2.7611	2.1441	1.0923	2.1526	5.4008	6.2017	4.4250	2.5153	3.1086	3.0495	2.4932		1.7494	2.5002	3.0626	2.5104
H15	4.9155	4.1497	2.7572	2.1440	1.0922	2.1522	4.7574	5.9486	4.7826	3.0536	2.5523	2.4990	3.0472	1.7494		2.4994	2.5099	3.0624
H16	6.9089	5.9533	4.7043	3.4782	2.1733	1.0892	6.9531	7.8335	6.2511	4.8440	4.8791	3.7578	3.7542	2.5002	2.4994		1.7608	1.7608
H17	5.9608	5.1768	4.2039	2.7826	2.1633	1.0896	6.0119	6.7943	5.5049	4.7160	4.3953	2.5637	3.1050	3.0626	2.5099	1.7608		1.7595
H18	6.2364	5.1647	4.2072	2.7832	2.1635	1.0897	6.5366	7.0191	5.1963	4.3854	4.7426	3.1062	2.5607	2.5104	3.0624	1.7608	1.7595

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	124.767	C1	C2	H9	119.100
C2	C1	H7	121.218	C2	C1	H8	121.778
C2	C3	C4	111.583	C2	C3	H10	109.952
C2	C3	H11	109.819	C3	C2	H9	116.097
C3	C4	C5	112.805	C3	C4	H12	108.934
C3	C4	H13	109.362	C4	C3	H10	108.757
C4	C3	H11	109.545	C4	C5	C6	112.232
C4	C5	H14	109.192	C4	C5	H15	109.190
C5	C4	H12	109.740	C5	C4	H13	109.399
C5	C6	H16	111.671	C5	C6	H17	110.838
C5	C6	H18	110.848	C6	C5	H14	109.835
C6	C5	H15	109.801	H7	C1	H8	117.003
H10	C3	H11	107.073	H12	C4	H13	106.397
H14	C5	H15	106.418	H16	C6	H17	107.824
H16	C6	H18	107.819	H17	C6	H18	107.677

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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: MP2=FULL/6-31G(2df,p)

States and conformations

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