CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G**

	hartrees
Energy at 0K	-235.823823
Energy at 298.15K	-235.836162
HF Energy	-235.823823
Nuclear repulsion energy	228.036730

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 B3PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3221	3102	18.76
2	A	3135	3020	4.94
3	A	3123	3008	29.36
4	A	3106	2991	40.22
5	A	3102	2987	61.70
6	A	3074	2961	46.14
7	A	3056	2943	3.83
8	A	3041	2929	7.49
9	A	3031	2919	43.05
10	A	3023	2912	59.43
11	A	3015	2903	0.89
12	A	3006	2895	13.01
13	A	1715	1652	14.91
14	A	1504	1448	9.06
15	A	1494	1439	8.08
16	A	1492	1437	2.22
17	A	1481	1427	0.46
18	A	1473	1419	2.94
19	A	1444	1391	1.60
20	A	1406	1354	3.79
21	A	1392	1340	0.35
22	A	1347	1298	0.56
23	A	1329	1280	0.70
24	A	1317	1269	0.20
25	A	1306	1258	0.38
26	A	1263	1217	1.27
27	A	1242	1196	0.16
28	A	1192	1148	0.44
29	A	1124	1083	2.96
30	A	1074	1034	0.17
31	A	1050	1011	8.82
32	A	1032	994	6.59
33	A	1029	991	5.22
34	A	946	911	14.88
35	A	937	902	31.27
36	A	922	888	2.16
37	A	905	871	1.75
38	A	794	764	1.23
39	A	733	706	3.74
40	A	651	627	12.00
41	A	454	438	1.13
42	A	357	343	0.09
43	A	351	338	0.52
44	A	242	233	0.00
45	A	173	167	0.03
46	A	123	118	0.06
47	A	87	84	0.02
48	A	72	70	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36191.9 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 34856.5 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 B3PW91/6-311G**

A	B	C
0.45529	0.04151	0.04076

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

Geometric Data calculated at B3PW91/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.080	-0.162	-0.439
C2	2.035	-0.216	0.381
C3	0.774	0.578	0.232
C4	-0.474	-0.302	0.083
C5	-1.769	0.500	-0.025
C6	-3.008	-0.378	-0.171
H7	3.090	0.497	-1.303
H8	3.965	-0.769	-0.275
H9	2.072	-0.893	1.235
H10	0.645	1.218	1.116
H11	0.860	1.249	-0.630
H12	-0.359	-0.936	-0.805
H13	-0.540	-0.985	0.939
H14	-1.874	1.137	0.863
H15	-1.701	1.183	-0.881
H16	-3.919	0.224	-0.249
H17	-2.947	-1.003	-1.068
H18	-3.125	-1.045	0.689

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3294	2.5136	3.5948	4.9120	6.0986	1.0870	1.0851	2.0863	3.2019	2.6374	3.5442	3.9602	5.2841	4.9864	7.0122	6.1180	6.3682
C2	1.3294		1.4978	2.5281	3.8924	5.0766	2.1113	2.1119	1.0905	2.1280	2.1326	2.7671	2.7451	4.1641	4.1841	6.0032	5.2478	5.2352
C3	2.5136	1.4978		1.5336	2.5569	3.9218	2.7804	3.5007	2.2034	1.0992	1.0961	2.1565	2.1607	2.7781	2.7799	4.7301	4.2462	4.2473
C4	3.5948	2.5281	1.5336		1.5274	2.5487	3.9061	4.4770	2.8562	2.1522	2.1661	1.0970	1.0980	2.1536	2.1537	3.5006	2.8162	2.8192
C5	4.9120	3.8924	2.5569	1.5274		1.5259	5.0245	5.8779	4.2758	2.7655	2.8002	2.1590	2.1556	1.0973	1.0972	2.1787	2.1758	2.1759
C6	6.0986	5.0766	3.9218	2.5487	1.5259		6.2640	6.9848	5.2967	4.1901	4.2219	2.7812	2.7743	2.1567	2.1562	1.0937	1.0947	1.0948
H7	1.0870	2.1113	2.7804	3.9061	5.0245	6.2640		1.8506	3.0678	3.5146	2.4477	3.7676	4.5168	5.4534	4.8581	7.0927	6.2246	6.7057
H8	1.0851	2.1119	3.5007	4.4770	5.8779	6.9848	1.8506		2.4246	4.1116	3.7197	4.3586	4.6703	6.2460	6.0228	7.9455	6.9603	7.1596
H9	2.0863	1.0905	2.2034	2.8562	4.2758	5.2967	3.0678	2.4246		2.5510	3.0878	3.1735	2.6302	4.4526	4.7980	6.2719	5.5229	5.2275
H10	3.2019	2.1280	1.0992	2.1522	2.7655	4.1901	3.5146	4.1116	2.5510		1.7598	3.0564	2.5085	2.5330	3.0813	4.8666	4.7548	4.4182
H11	2.6374	2.1326	1.0961	2.1661	2.8002	4.2219	2.4477	3.7197	3.0878	1.7598		2.5083	3.0684	3.1170	2.5742	4.9024	4.4447	4.7835
H12	3.5442	2.7671	2.1565	1.0970	2.1590	2.7812	3.7676	4.3586	3.1735	3.0564	2.5083		1.7541	3.0616	2.5096	3.7852	2.6022	3.1452
H13	3.9602	2.7451	2.1607	1.0980	2.1556	2.7743	4.5168	4.6703	2.6302	2.5085	3.0684	1.7541		2.5075	3.0597	3.7802	3.1339	2.5975
H14	5.2841	4.1641	2.7781	2.1536	1.0973	2.1567	5.4534	6.2460	4.4526	2.5330	3.1170	3.0616	2.5075		1.7529	2.5004	3.0753	2.5213
H15	4.9864	4.1841	2.7799	2.1537	1.0972	2.1562	4.8581	6.0228	4.7980	3.0813	2.5742	2.5096	3.0597	1.7529		2.4975	2.5230	3.0750
H16	7.0122	6.0032	4.7301	3.5006	2.1787	1.0937	7.0927	7.9455	6.2719	4.8666	4.9024	3.7852	3.7802	2.5004	2.4975		1.7664	1.7665
H17	6.1180	5.2478	4.2462	2.8162	2.1758	1.0947	6.2246	6.9603	5.5229	4.7548	4.4447	2.6022	3.1339	3.0753	2.5230	1.7664		1.7659
H18	6.3682	5.2352	4.2473	2.8192	2.1759	1.0948	6.7057	7.1596	5.2275	4.4182	4.7835	3.1452	2.5975	2.5213	3.0750	1.7665	1.7659

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	125.412	C1	C2	H9	118.782
C2	C1	H7	121.472	C2	C1	H8	121.680
C2	C3	C4	113.012	C2	C3	H10	109.086
C2	C3	H11	109.632	C3	C2	H9	115.803
C3	C4	C5	113.301	C3	C4	H12	108.996
C3	C4	H13	109.270	C4	C3	H10	108.533
C4	C3	H11	109.794	C4	C5	C6	113.181
C4	C5	H14	109.176	C4	C5	H15	109.193
C5	C4	H12	109.618	C5	C4	H13	109.299
C5	C6	H16	111.481	C5	C6	H17	111.185
C5	C6	H18	111.193	C6	C5	H14	109.524
C6	C5	H15	109.493	H7	C1	H8	116.848
H10	C3	H11	106.571	H12	C4	H13	106.105
H14	C5	H15	106.025	H16	C6	H17	107.637
H16	C6	H18	107.637	H17	C6	H18	107.515

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.223
2	C	-0.148
3	C	-0.229
4	C	-0.247
5	C	-0.265
6	C	-0.327
7	H	0.111
8	H	0.117
9	H	0.108
10	H	0.132
11	H	0.122
12	H	0.129
13	H	0.121
14	H	0.121
15	H	0.122
16	H	0.121
17	H	0.118
18	H	0.117

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.404	0.079	0.110	0.426
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.004	-0.906	-0.480
y	-0.906	-40.640	-1.185
z	-0.480	-1.185	-39.195

Traceless
	x	y	z
x	-1.086	-0.906	-0.480
y	-0.906	-0.540	-1.185
z	-0.480	-1.185	1.626

Polar
3z²-r²	3.253
x²-y²	-0.364
xy	-0.906
xz	-0.480
yz	-1.185

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

	x	y	z
x	13.411	-0.336	-1.069
y	-0.336	8.733	-0.410
z	-1.069	-0.410	9.134

<r²> (average value of r²) Å²

<r²>	285.260
(<r²>)^1/2	16.890

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

using model chemistry: B3PW91/6-311G**

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: B3PW91/6-311G**

States and conformations

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