CCCBDB calculation results Page

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

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-235.777145
Energy at 298.15K	-235.789359
HF Energy	-235.777145
Nuclear repulsion energy	227.505662

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 B97D3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3116	23.29
2	A	3078	3034	7.29
3	A	3065	3021	35.53
4	A	3045	3001	48.10
5	A	3041	2997	75.10
6	A	3016	2972	46.30
7	A	2997	2953	6.04
8	A	2982	2939	11.10
9	A	2974	2931	52.81
10	A	2966	2924	60.18
11	A	2957	2915	0.58
12	A	2948	2905	14.99
13	A	1666	1642	17.35
14	A	1485	1463	6.98
15	A	1475	1454	6.84
16	A	1473	1451	1.66
17	A	1461	1440	0.52
18	A	1455	1434	2.25
19	A	1427	1407	0.97
20	A	1388	1368	2.08
21	A	1364	1345	0.79
22	A	1329	1310	0.82
23	A	1312	1293	0.69
24	A	1301	1283	0.11
25	A	1289	1271	0.61
26	A	1251	1233	2.92
27	A	1225	1208	0.09
28	A	1174	1157	0.37
29	A	1102	1086	2.60
30	A	1038	1023	0.58
31	A	1031	1017	5.89
32	A	1002	988	12.10
33	A	998	983	2.28
34	A	927	913	2.08
35	A	912	898	1.02
36	A	905	892	40.98
37	A	884	872	1.34
38	A	788	776	1.14
39	A	725	715	2.84
40	A	637	627	12.05
41	A	453	447	1.25
42	A	353	348	0.39
43	A	352	347	0.36
44	A	240	237	0.00
45	A	172	170	0.04
46	A	115	114	0.07
47	A	74	73	0.03
48	A	65	64	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35540.0 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 35028.2 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 B97D3/TZVP

A	B	C
0.44666	0.04144	0.04069

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

Geometric Data calculated at B97D3/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.077	-0.192	-0.443
C2	2.040	-0.191	0.398
C3	0.776	0.597	0.215
C4	-0.472	-0.296	0.099
C5	-1.772	0.500	-0.045
C6	-3.011	-0.392	-0.160
H7	3.078	0.418	-1.346
H8	3.962	-0.797	-0.259
H9	2.081	-0.821	1.290
H10	0.642	1.274	1.074
H11	0.860	1.233	-0.677
H12	-0.351	-0.966	-0.764
H13	-0.538	-0.945	0.985
H14	-1.881	1.172	0.818
H15	-1.702	1.149	-0.930
H16	-3.926	0.203	-0.264
H17	-2.941	-1.054	-1.033
H18	-3.123	-1.027	0.728

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3347	2.5202	3.5916	4.9150	6.0983	1.0897	1.0877	2.0949	3.2222	2.6458	3.5296	3.9588	5.2948	4.9877	7.0169	6.1079	6.3653
C2	1.3347		1.5007	2.5319	3.9000	5.0862	2.1178	2.1198	1.0930	2.1351	2.1384	2.7696	2.7495	4.1725	4.1906	6.0160	5.2537	5.2415
C3	2.5202	1.5007		1.5393	2.5638	3.9326	2.7865	3.5102	2.2065	1.1015	1.0983	2.1622	2.1673	2.7846	2.7852	4.7434	4.2544	4.2555
C4	3.5916	2.5319	1.5393		1.5319	2.5545	3.8978	4.4766	2.8654	2.1577	2.1710	1.0990	1.1000	2.1587	2.1587	3.5092	2.8197	2.8216
C5	4.9150	3.9000	2.5638	1.5319		1.5311	5.0219	5.8835	4.2868	2.7710	2.8047	2.1648	2.1618	1.0996	1.0995	2.1854	2.1807	2.1806
C6	6.0983	5.0862	3.9326	2.5545	1.5311		6.2556	6.9859	5.3121	4.2003	4.2303	2.7872	2.7811	2.1642	2.1637	1.0963	1.0972	1.0973
H7	1.0897	2.1178	2.7865	3.8978	5.0219	6.2556		1.8546	3.0777	3.5386	2.4552	3.7430	4.5118	5.4624	4.8528	7.0899	6.2032	6.6961
H8	1.0877	2.1198	3.5102	4.4766	5.8835	6.9859	1.8546		2.4369	4.1346	3.7307	4.3463	4.6711	6.2596	6.0267	7.9516	6.9509	7.1578
H9	2.0949	1.0930	2.2065	2.8654	4.2868	5.3121	3.0777	2.4369		2.5510	3.0943	3.1867	2.6395	4.4601	4.8082	6.2890	5.5378	5.2389
H10	3.2222	2.1351	1.1015	2.1577	2.7710	4.2003	3.5386	4.1346	2.5510		1.7648	3.0630	2.5144	2.5374	3.0861	4.8790	4.7634	4.4261
H11	2.6458	2.1384	1.0983	2.1710	2.8047	4.2303	2.4552	3.7307	3.0943	1.7648		2.5121	3.0751	3.1229	2.5760	4.9135	4.4499	4.7905
H12	3.5296	2.7696	2.1622	1.0990	2.1648	2.7872	3.7430	4.3463	3.1867	3.0630	2.5121		1.7587	3.0686	2.5149	3.7941	2.6048	3.1486
H13	3.9588	2.7495	2.1673	1.1000	2.1618	2.7811	4.5118	4.6711	2.6395	2.5144	3.0751	1.7587		2.5128	3.0668	3.7893	3.1396	2.5998
H14	5.2948	4.1725	2.7846	2.1587	1.0996	2.1642	5.4624	6.2596	4.4601	2.5374	3.1229	3.0686	2.5128		1.7577	2.5094	3.0832	2.5278
H15	4.9877	4.1906	2.7852	2.1587	1.0995	2.1637	4.8528	6.0267	4.8082	3.0861	2.5760	2.5149	3.0668	1.7577		2.5073	2.5290	3.0827
H16	7.0169	6.0160	4.7434	3.5092	2.1854	1.0963	7.0899	7.9516	6.2890	4.8790	4.9135	3.7941	3.7893	2.5094	2.5073		1.7719	1.7721
H17	6.1079	5.2537	4.2544	2.8197	2.1807	1.0972	6.2032	6.9509	5.5378	4.7634	4.4499	2.6048	3.1396	3.0832	2.5290	1.7719		1.7703
H18	6.3653	5.2415	4.2555	2.8216	2.1806	1.0973	6.6961	7.1578	5.2389	4.4261	4.7905	3.1486	2.5998	2.5278	3.0827	1.7721	1.7703

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	125.347	C1	C2	H9	118.956
C2	C1	H7	121.415	C2	C1	H8	121.778
C2	C3	C4	112.783	C2	C3	H10	109.315
C2	C3	H11	109.754	C3	C2	H9	115.686
C3	C4	C5	113.185	C3	C4	H12	108.935
C3	C4	H13	109.275	C4	C3	H10	108.447
C4	C3	H11	109.655	C4	C5	C6	113.018
C4	C5	H14	109.128	C4	C5	H15	109.141
C5	C4	H12	109.643	C5	C4	H13	109.349
C5	C6	H16	111.485	C5	C6	H17	111.051
C5	C6	H18	111.044	C6	C5	H14	109.611
C6	C5	H15	109.583	H7	C1	H8	116.806
H10	C3	H11	106.692	H12	C4	H13	106.216
H14	C5	H15	106.125	H16	C6	H17	107.763
H16	C6	H18	107.771	H17	C6	H18	107.551

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.251
2	C	-0.074
3	C	-0.169
4	C	-0.216
5	C	-0.156
6	C	-0.325
7	H	0.101
8	H	0.101
9	H	0.098
10	H	0.102
11	H	0.097
12	H	0.097
13	H	0.093
14	H	0.092
15	H	0.093
16	H	0.115
17	H	0.102
18	H	0.101

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

	x	y	z	Total
	-0.459	0.090	0.115	0.481
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.828	-0.968	-0.406
y	-0.968	-41.268	-1.084
z	-0.406	-1.084	-39.480

Traceless
	x	y	z
x	-1.453	-0.968	-0.406
y	-0.968	-0.614	-1.084
z	-0.406	-1.084	2.068

Polar
3z²-r²	4.136
x²-y²	-0.559
xy	-0.968
xz	-0.406
yz	-1.084

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

	x	y	z
x	14.373	-0.336	-1.028
y	-0.336	9.476	-0.255
z	-1.028	-0.255	9.922

<r²> (average value of r²) Å²

<r²>	286.257
(<r²>)^1/2	16.919

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

using model chemistry: B97D3/TZVP

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: B97D3/TZVP

States and conformations

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