CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-235.581318
Energy at 298.15K	-235.593678
HF Energy	-235.581318
Nuclear repulsion energy	228.210497

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 HSEh1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3261	3112	17.74
2	A	3172	3027	4.56
3	A	3157	3013	26.81
4	A	3145	3001	34.57
5	A	3139	2996	49.81
6	A	3107	2965	49.45
7	A	3089	2948	1.90
8	A	3076	2936	5.05
9	A	3059	2919	38.26
10	A	3051	2911	57.74
11	A	3042	2903	1.64
12	A	3032	2893	14.54
13	A	1748	1668	11.47
14	A	1519	1449	5.51
15	A	1509	1440	6.94
16	A	1506	1437	1.57
17	A	1495	1427	0.42
18	A	1487	1419	2.37
19	A	1459	1392	1.01
20	A	1422	1357	2.89
21	A	1410	1345	0.43
22	A	1359	1297	0.74
23	A	1337	1276	0.70
24	A	1325	1265	0.18
25	A	1316	1256	0.47
26	A	1268	1210	2.70
27	A	1251	1194	0.15
28	A	1203	1148	0.41
29	A	1135	1083	2.83
30	A	1088	1038	0.20
31	A	1059	1011	6.50
32	A	1046	998	4.22
33	A	1037	989	6.69
34	A	952	909	4.49
35	A	942	899	36.44
36	A	927	884	2.63
37	A	914	872	1.80
38	A	797	761	1.07
39	A	737	704	3.96
40	A	654	624	9.63
41	A	458	437	1.13
42	A	361	344	0.06
43	A	354	338	0.46
44	A	248	237	0.00
45	A	175	167	0.02
46	A	125	119	0.06
47	A	90	86	0.02
48	A	73	69	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36557.0 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 34886.4 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 HSEh1PBE/6-31G**

A	B	C
0.45541	0.04163	0.04087

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.078	-0.159	-0.437
C2	2.031	-0.218	0.381
C3	0.771	0.577	0.233
C4	-0.473	-0.302	0.079
C5	-1.766	0.500	-0.022
C6	-3.003	-0.377	-0.172
H7	3.089	0.507	-1.297
H8	3.963	-0.768	-0.279
H9	2.063	-0.902	1.231
H10	0.639	1.217	1.118
H11	0.859	1.251	-0.628
H12	-0.359	-0.933	-0.812
H13	-0.539	-0.991	0.932
H14	-1.869	1.133	0.870
H15	-1.698	1.189	-0.875
H16	-3.915	0.222	-0.245
H17	-2.940	-0.998	-1.073
H18	-3.115	-1.051	0.684

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3307	2.5127	3.5918	4.9068	6.0906	1.0877	1.0858	2.0895	3.2035	2.6359	3.5431	3.9567	5.2777	4.9823	7.0065	6.1091	6.3567
C2	1.3307		1.4968	2.5236	3.8854	5.0662	2.1125	2.1148	1.0914	2.1305	2.1329	2.7651	2.7398	4.1560	4.1789	5.9950	5.2369	5.2213
C3	2.5127	1.4968		1.5312	2.5514	3.9135	2.7783	3.5013	2.2028	1.1002	1.0973	2.1560	2.1600	2.7723	2.7750	4.7240	4.2371	4.2371
C4	3.5918	2.5236	1.5312		1.5251	2.5428	3.9035	4.4751	2.8497	2.1503	2.1647	1.0979	1.0991	2.1523	2.1526	3.4966	2.8093	2.8115
C5	4.9068	3.8854	2.5514	1.5251		1.5236	5.0197	5.8737	4.2664	2.7566	2.7969	2.1584	2.1546	1.0983	1.0981	2.1783	2.1735	2.1736
C6	6.0906	5.0662	3.9135	2.5428	1.5236		6.2572	6.9774	5.2826	4.1793	4.2155	2.7763	2.7686	2.1564	2.1560	1.0943	1.0953	1.0954
H7	1.0877	2.1125	2.7783	3.9035	5.0197	6.2572		1.8513	3.0708	3.5130	2.4438	3.7674	4.5143	5.4470	4.8538	7.0883	6.2173	6.6961
H8	1.0858	2.1148	3.5013	4.4751	5.8737	6.9774	1.8513		2.4305	4.1160	3.7191	4.3578	4.6677	6.2408	6.0196	7.9403	6.9518	7.1487
H9	2.0895	1.0914	2.2028	2.8497	4.2664	5.2826	3.0708	2.4305		2.5556	3.0889	3.1690	2.6210	4.4424	4.7912	6.2596	5.5083	5.2088
H10	3.2035	2.1305	1.1002	2.1503	2.7566	4.1793	3.5130	4.1160	2.5556		1.7609	3.0566	2.5097	2.5218	3.0718	4.8567	4.7444	4.4069
H11	2.6359	2.1329	1.0973	2.1647	2.7969	4.2155	2.4438	3.7191	3.0889	1.7609		2.5067	3.0689	3.1148	2.5699	4.8988	4.4364	4.7762
H12	3.5431	2.7651	2.1560	1.0979	2.1584	2.7763	3.7674	4.3578	3.1690	3.0566	2.5067		1.7550	3.0621	2.5098	3.7819	2.5945	3.1384
H13	3.9567	2.7398	2.1600	1.0991	2.1546	2.7686	4.5143	4.6677	2.6210	2.5097	3.0689	1.7550		2.5070	3.0600	3.7757	3.1274	2.5881
H14	5.2777	4.1560	2.7723	2.1523	1.0983	2.1564	5.4470	6.2408	4.4424	2.5218	3.1148	3.0621	2.5070		1.7539	2.5016	3.0753	2.5208
H15	4.9823	4.1789	2.7750	2.1526	1.0981	2.1560	4.8538	6.0196	4.7912	3.0718	2.5699	2.5098	3.0600	1.7539		2.4993	2.5223	3.0749
H16	7.0065	5.9950	4.7240	3.4966	2.1783	1.0943	7.0883	7.9403	6.2596	4.8567	4.8988	3.7819	3.7757	2.5016	2.4993		1.7677	1.7678
H17	6.1091	5.2369	4.2371	2.8093	2.1735	1.0953	6.2173	6.9518	5.5083	4.7444	4.4364	2.5945	3.1274	3.0753	2.5223	1.7677		1.7663
H18	6.3567	5.2213	4.2371	2.8115	2.1736	1.0954	6.6961	7.1487	5.2088	4.4069	4.7762	3.1384	2.5881	2.5208	3.0749	1.7678	1.7663

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	125.307	C1	C2	H9	118.908
C2	C1	H7	121.413	C2	C1	H8	121.786
C2	C3	C4	112.901	C2	C3	H10	109.292
C2	C3	H11	109.655	C3	C2	H9	115.781
C3	C4	C5	113.188	C3	C4	H12	109.067
C3	C4	H13	109.308	C4	C3	H10	108.489
C4	C3	H11	109.785	C4	C5	C6	113.043
C4	C5	H14	109.175	C4	C5	H15	109.205
C5	C4	H12	109.674	C5	C4	H13	109.313
C5	C6	H16	111.577	C5	C6	H17	111.129
C5	C6	H18	111.130	C6	C5	H14	109.605
C6	C5	H15	109.581	H7	C1	H8	116.801
H10	C3	H11	106.509	H12	C4	H13	106.041
H14	C5	H15	105.987	H16	C6	H17	107.673
H16	C6	H18	107.673	H17	C6	H18	107.466

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.297
2	C	-0.054
3	C	-0.275
4	C	-0.227
5	C	-0.238
6	C	-0.391
7	H	0.117
8	H	0.122
9	H	0.113
10	H	0.131
11	H	0.124
12	H	0.128
13	H	0.119
14	H	0.121
15	H	0.123
16	H	0.128
17	H	0.129
18	H	0.128

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

	x	y	z	Total
	-0.380	0.053	0.107	0.398
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.314	-0.828	-0.441
y	-0.828	-39.979	-1.108
z	-0.441	-1.108	-38.782

Traceless
	x	y	z
x	-0.934	-0.828	-0.441
y	-0.828	-0.430	-1.108
z	-0.441	-1.108	1.364

Polar
3z²-r²	2.728
x²-y²	-0.335
xy	-0.828
xz	-0.441
yz	-1.108

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

	x	y	z
x	12.490	-0.474	-1.127
y	-0.474	7.951	-0.551
z	-1.127	-0.551	8.542

<r²> (average value of r²) Å²

<r²>	284.187
(<r²>)^1/2	16.858

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G**

States and conformations

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