CCCBDB calculation results Page

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

Energy calculated at B2PLYP/cc-pVDZ

	hartrees
Energy at 0K	-235.563722
Energy at 298.15K	-235.576131
HF Energy	-235.283509
Nuclear repulsion energy	227.193855

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3258	3120	16.73
2	A	3164	3030	4.36
3	A	3151	3018	25.01
4	A	3135	3002	36.63
5	A	3130	2998	52.36
6	A	3097	2966	54.72
7	A	3080	2949	2.11
8	A	3066	2937	3.36
9	A	3052	2923	31.03
10	A	3042	2914	71.67
11	A	3035	2906	6.16
12	A	3029	2901	11.07
13	A	1716	1643	9.97
14	A	1500	1436	4.23
15	A	1488	1425	3.84
16	A	1488	1425	2.98
17	A	1477	1414	0.52
18	A	1470	1408	2.25
19	A	1446	1385	0.83
20	A	1412	1352	1.23
21	A	1402	1343	0.59
22	A	1354	1296	0.88
23	A	1331	1274	0.63
24	A	1318	1262	0.20
25	A	1311	1256	0.41
26	A	1265	1212	6.44
27	A	1247	1194	0.07
28	A	1199	1148	0.36
29	A	1131	1083	1.81
30	A	1086	1040	0.17
31	A	1053	1009	4.53
32	A	1041	997	2.88
33	A	1028	985	8.88
34	A	949	908	0.86
35	A	934	894	30.06
36	A	926	887	2.21
37	A	912	873	1.14
38	A	801	767	0.81
39	A	745	714	2.61
40	A	651	623	8.58
41	A	458	438	1.08
42	A	360	345	0.05
43	A	356	341	0.41
44	A	254	244	0.00
45	A	175	168	0.02
46	A	130	124	0.05
47	A	92	88	0.02
48	A	75	72	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36407.6 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 34867.6 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/cc-pVDZ

A	B	C
0.44715	0.04135	0.04062

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

Geometric Data calculated at B2PLYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.085	-0.173	-0.445
C2	2.039	-0.208	0.391
C3	0.773	0.587	0.229
C4	-0.474	-0.299	0.090
C5	-1.773	0.501	-0.033
C6	-3.011	-0.385	-0.170
H7	3.085	0.473	-1.329
H8	3.975	-0.783	-0.274
H9	2.082	-0.871	1.265
H10	0.641	1.245	1.108
H11	0.861	1.248	-0.650
H12	-0.356	-0.952	-0.792
H13	-0.542	-0.973	0.964
H14	-1.881	1.155	0.851
H15	-1.702	1.176	-0.905
H16	-3.930	0.215	-0.258
H17	-2.943	-1.027	-1.063
H18	-3.125	-1.046	0.705

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3401	2.5255	3.6021	4.9223	6.1068	1.0941	1.0922	2.1021	3.2246	2.6469	3.5458	3.9734	5.3020	4.9948	7.0287	6.1198	6.3763
C2	1.3401		1.5034	2.5333	3.9008	5.0849	2.1250	2.1260	1.0976	2.1398	2.1425	2.7739	2.7528	4.1760	4.1942	6.0195	5.2544	5.2414
C3	2.5255	1.5034		1.5363	2.5611	3.9278	2.7899	3.5184	2.2161	1.1060	1.1035	2.1652	2.1687	2.7849	2.7856	4.7431	4.2525	4.2531
C4	3.6021	2.5333	1.5363		1.5305	2.5518	3.9086	4.4902	2.8709	2.1596	2.1735	1.1046	1.1056	2.1617	2.1616	3.5111	2.8203	2.8217
C5	4.9223	3.9008	2.5611	1.5305		1.5292	5.0277	5.8944	4.2930	2.7717	2.8066	2.1674	2.1639	1.1047	1.1046	2.1877	2.1832	2.1833
C6	6.1068	5.0849	3.9278	2.5518	1.5292		6.2644	6.9982	5.3139	4.1989	4.2301	2.7856	2.7800	2.1663	2.1659	1.1009	1.1022	1.1022
H7	1.0941	2.1250	2.7899	3.9086	5.0277	6.2644		1.8659	3.0884	3.5365	2.4505	3.7628	4.5281	5.4661	4.8566	7.1008	6.2171	6.7086
H8	1.0922	2.1260	3.5184	4.4902	5.8944	6.9982	1.8659		2.4408	4.1396	3.7361	4.3651	4.6875	6.2701	6.0382	7.9676	6.9667	7.1719
H9	2.1021	1.0976	2.2161	2.8709	4.2930	5.3139	3.0884	2.4408		2.5651	3.1059	3.1911	2.6434	4.4706	4.8183	6.2964	5.5401	5.2401
H10	3.2246	2.1398	1.1060	2.1596	2.7717	4.1989	3.5365	4.1396	2.5651		1.7721	3.0716	2.5179	2.5369	3.0898	4.8809	4.7666	4.4266
H11	2.6469	2.1425	1.1035	2.1735	2.8066	4.2301	2.4505	3.7361	3.1059	1.7721		2.5182	3.0833	3.1277	2.5768	4.9170	4.4514	4.7945
H12	3.5458	2.7739	2.1652	1.1046	2.1674	2.7856	3.7628	4.3651	3.1911	3.0716	2.5182		1.7666	3.0771	2.5203	3.7975	2.6019	3.1494
H13	3.9734	2.7528	2.1687	1.1056	2.1639	2.7800	4.5281	4.6875	2.6434	2.5179	3.0833	1.7666		2.5170	3.0749	3.7924	3.1426	2.5969
H14	5.3020	4.1760	2.7849	2.1617	1.1047	2.1663	5.4661	6.2701	4.4706	2.5369	3.1277	3.0771	2.5170		1.7651	2.5125	3.0910	2.5327
H15	4.9948	4.1942	2.7856	2.1616	1.1046	2.1659	4.8566	6.0382	4.8183	3.0898	2.5768	2.5203	3.0749	1.7651		2.5111	2.5331	3.0907
H16	7.0287	6.0195	4.7431	3.5111	2.1877	1.1009	7.1008	7.9676	6.2964	4.8809	4.9170	3.7975	3.7924	2.5125	2.5111		1.7792	1.7792
H17	6.1198	5.2544	4.2525	2.8203	2.1832	1.1022	6.2171	6.9667	5.5401	4.7666	4.4514	2.6019	3.1426	3.0910	2.5331	1.7792		1.7777
H18	6.3763	5.2414	4.2531	2.8217	2.1833	1.1022	6.7086	7.1719	5.2401	4.4266	4.7945	3.1494	2.5969	2.5327	3.0907	1.7792	1.7777

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	125.182	C1	C2	H9	118.825
C2	C1	H7	121.278	C2	C1	H8	121.537
C2	C3	C4	112.891	C2	C3	H10	109.229
C2	C3	H11	109.588	C3	C2	H9	115.988
C3	C4	C5	113.252	C3	C4	H12	109.043
C3	C4	H13	109.260	C4	C3	H10	108.535
C4	C3	H11	109.754	C4	C5	C6	113.024
C4	C5	H14	109.165	C4	C5	H15	109.162
C5	C4	H12	109.618	C5	C4	H13	109.290
C5	C6	H16	111.525	C5	C6	H17	111.094
C5	C6	H18	111.099	C6	C5	H14	109.609
C6	C5	H15	109.586	H7	C1	H8	117.185
H10	C3	H11	106.645	H12	C4	H13	106.130
H14	C5	H15	106.055	H16	C6	H17	107.723
H16	C6	H18	107.717	H17	C6	H18	107.498

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.001
2	C	-0.099
3	C	0.028
4	C	-0.047
5	C	-0.063
6	C	-0.025
7	H	0.016
8	H	0.024
9	H	-0.003
10	H	0.025
11	H	0.009
12	H	0.019
13	H	0.013
14	H	0.015
15	H	0.016
16	H	0.023
17	H	0.025
18	H	0.025

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

	x	y	z	Total
	-0.367	0.069	0.107	0.389
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.489	-0.840	-0.419
y	-0.840	-41.099	-0.992
z	-0.419	-0.992	-39.656

Traceless
	x	y	z
x	-1.111	-0.840	-0.419
y	-0.840	-0.527	-0.992
z	-0.419	-0.992	1.638

Polar
3z²-r²	3.276
x²-y²	-0.389
xy	-0.840
xz	-0.419
yz	-0.992

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

	x	y	z
x	12.939	-0.446	-1.077
y	-0.446	8.397	-0.504
z	-1.077	-0.504	8.962

<r²> (average value of r²) Å²

<r²>	286.708
(<r²>)^1/2	16.932

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

using model chemistry: B2PLYP/cc-pVDZ

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/cc-pVDZ

States and conformations

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