CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-235.388324
Energy at 298.15K	-235.400792
HF Energy	-235.204627
Nuclear repulsion energy	226.667632

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 B2PLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3262	3262	27.78
2	A	3175	3175	6.31
3	A	3156	3156	31.76
4	A	3135	3135	45.27
5	A	3131	3131	66.95
6	A	3097	3097	57.73
7	A	3074	3074	1.10
8	A	3063	3063	8.46
9	A	3055	3055	34.36
10	A	3043	3043	72.24
11	A	3034	3034	3.04
12	A	3025	3025	15.40
13	A	1719	1719	8.23
14	A	1574	1574	6.27
15	A	1563	1563	6.84
16	A	1562	1562	1.91
17	A	1554	1554	0.54
18	A	1546	1546	1.87
19	A	1509	1509	0.91
20	A	1476	1476	3.00
21	A	1429	1429	0.98
22	A	1403	1403	0.69
23	A	1371	1371	0.75
24	A	1362	1362	0.06
25	A	1351	1351	0.37
26	A	1330	1330	1.02
27	A	1293	1293	0.12
28	A	1240	1240	0.38
29	A	1159	1159	3.42
30	A	1090	1090	1.78
31	A	1086	1086	4.84
32	A	1049	1049	11.86
33	A	1042	1042	1.20
34	A	976	976	13.06
35	A	966	966	37.36
36	A	956	956	1.47
37	A	922	922	1.61
38	A	832	832	0.95
39	A	761	761	3.52
40	A	661	661	10.47
41	A	469	469	0.94
42	A	366	366	0.37
43	A	363	363	0.11
44	A	245	245	0.00
45	A	177	177	0.01
46	A	126	126	0.06
47	A	91	91	0.01
48	A	71	71	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36968.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 36968.9 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 B2PLYP/6-31G

A	B	C
0.44771	0.04099	0.04025

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.099	-0.171	-0.444
C2	2.049	-0.211	0.392
C3	0.779	0.588	0.230
C4	-0.477	-0.304	0.089
C5	-1.781	0.505	-0.032
C6	-3.028	-0.385	-0.170
H7	3.106	0.472	-1.321
H8	3.986	-0.774	-0.282
H9	2.085	-0.872	1.260
H10	0.644	1.249	1.100
H11	0.864	1.240	-0.651
H12	-0.360	-0.949	-0.793
H13	-0.545	-0.976	0.959
H14	-1.886	1.152	0.851
H15	-1.709	1.175	-0.900
H16	-3.939	0.217	-0.256
H17	-2.958	-1.021	-1.060
H18	-3.139	-1.041	0.701

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3426	2.5325	3.6178	4.9438	6.1369	1.0872	1.0853	2.1030	3.2291	2.6515	3.5633	3.9866	5.3181	5.0141	7.0517	6.1480	6.4018
C2	1.3426		1.5095	2.5457	3.9195	5.1111	2.1250	2.1269	1.0911	2.1463	2.1443	2.7851	2.7632	4.1902	4.2093	6.0389	5.2767	5.2634
C3	2.5325	1.5095		1.5463	2.5742	3.9490	2.7984	3.5222	2.2126	1.1011	1.0989	2.1691	2.1742	2.7941	2.7949	4.7575	4.2682	4.2689
C4	3.6178	2.5457	1.5463		1.5398	2.5656	3.9272	4.5030	2.8724	2.1651	2.1743	1.0990	1.1003	2.1653	2.1651	3.5188	2.8276	2.8294
C5	4.9438	3.9195	2.5742	1.5398		1.5380	5.0537	5.9128	4.3017	2.7771	2.8135	2.1705	2.1682	1.0994	1.0993	2.1892	2.1845	2.1846
C6	6.1369	5.1111	3.9490	2.5656	1.5380		6.2989	7.0260	5.3308	4.2143	4.2441	2.7966	2.7907	2.1696	2.1691	1.0955	1.0964	1.0965
H7	1.0872	2.1250	2.7984	3.9272	5.0537	6.2989		1.8464	3.0832	3.5387	2.4627	3.7830	4.5404	5.4860	4.8840	7.1295	6.2504	6.7359
H8	1.0853	2.1269	3.5222	4.5030	5.9128	7.0260	1.8464		2.4500	4.1442	3.7344	4.3804	4.7022	6.2836	6.0518	7.9876	6.9928	7.1978
H9	2.1030	1.0911	2.2126	2.8724	4.3017	5.3308	3.0832	2.4500		2.5684	3.0982	3.1935	2.6486	4.4757	4.8215	6.3064	5.5532	5.2560
H10	3.2291	2.1463	1.1011	2.1651	2.7771	4.2143	3.5387	4.1442	2.5684		1.7645	3.0693	2.5259	2.5441	3.0890	4.8897	4.7741	4.4396
H11	2.6515	2.1443	1.0989	2.1743	2.8135	4.2441	2.4627	3.7344	3.0982	1.7645		2.5117	3.0791	3.1342	2.5856	4.9264	4.4591	4.8010
H12	3.5633	2.7851	2.1691	1.0990	2.1705	2.7966	3.7830	4.3804	3.1935	3.0693	2.5117		1.7614	3.0733	2.5184	3.8020	2.6127	3.1561
H13	3.9866	2.7632	2.1742	1.1003	2.1682	2.7907	4.5404	4.7022	2.6486	2.5259	3.0791	1.7614		2.5180	3.0720	3.7975	3.1471	2.6077
H14	5.3181	4.1902	2.7941	2.1653	1.0994	2.1696	5.4860	6.2836	4.4757	2.5441	3.1342	3.0733	2.5180		1.7598	2.5131	3.0860	2.5304
H15	5.0141	4.2093	2.7949	2.1651	1.0993	2.1691	4.8840	6.0518	4.8215	3.0890	2.5856	2.5184	3.0720	1.7598		2.5114	2.5313	3.0856
H16	7.0517	6.0389	4.7575	3.5188	2.1892	1.0955	7.1295	7.9876	6.3064	4.8897	4.9264	3.8020	3.7975	2.5131	2.5114		1.7719	1.7720
H17	6.1480	5.2767	4.2682	2.8276	2.1845	1.0964	6.2504	6.9928	5.5532	4.7741	4.4591	2.6127	3.1471	3.0860	2.5313	1.7719		1.7712
H18	6.4018	5.2634	4.2689	2.8294	2.1846	1.0965	6.7359	7.1978	5.2560	4.4396	4.8010	3.1561	2.6077	2.5304	3.0856	1.7720	1.7712

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	125.124	C1	C2	H9	119.205
C2	C1	H7	121.626	C2	C1	H8	121.976
C2	C3	C4	112.827	C2	C3	H10	109.611
C2	C3	H11	109.586	C3	C2	H9	115.667
C3	C4	C5	113.054	C3	C4	H12	108.989
C3	C4	H13	109.313	C4	C3	H10	108.565
C4	C3	H11	109.407	C4	C5	C6	112.940
C4	C5	H14	109.120	C4	C5	H15	109.114
C5	C4	H12	109.545	C5	C4	H13	109.297
C5	C6	H16	111.354	C5	C6	H17	110.923
C5	C6	H18	110.921	C6	C5	H14	109.570
C6	C5	H15	109.545	H7	C1	H8	116.398
H10	C3	H11	106.652	H12	C4	H13	106.427
H14	C5	H15	106.335	H16	C6	H17	107.876
H16	C6	H18	107.874	H17	C6	H18	107.739

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.306
2	C	-0.052
3	C	-0.309
4	C	-0.239
5	C	-0.247
6	C	-0.409
7	H	0.125
8	H	0.127
9	H	0.124
10	H	0.138
11	H	0.133
12	H	0.133
13	H	0.125
14	H	0.127
15	H	0.128
16	H	0.134
17	H	0.134
18	H	0.133

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

	x	y	z	Total
	-0.340	0.044	0.102	0.358
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.118	-0.799	-0.412
y	-0.799	-40.923	-1.015
z	-0.412	-1.015	-39.641

Traceless
	x	y	z
x	-0.836	-0.799	-0.412
y	-0.799	-0.544	-1.015
z	-0.412	-1.015	1.380

Polar
3z²-r²	2.760
x²-y²	-0.195
xy	-0.799
xz	-0.412
yz	-1.015

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

	x	y	z
x	11.879	-0.530	-1.161
y	-0.530	7.623	-0.576
z	-1.161	-0.576	8.406

<r²> (average value of r²) Å²

<r²>	288.626
(<r²>)^1/2	16.989

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

using model chemistry: B2PLYP/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: B2PLYP/6-31G

States and conformations

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