CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-235.761948
Energy at 298.15K	-235.774273
HF Energy	-235.761948
Nuclear repulsion energy	227.698994

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3246	3106	21.00
2	A	3164	3027	6.43
3	A	3146	3010	30.55
4	A	3130	2994	39.13
5	A	3126	2990	56.98
6	A	3095	2961	51.32
7	A	3076	2943	3.23
8	A	3063	2931	7.39
9	A	3051	2919	38.76
10	A	3041	2909	61.21
11	A	3033	2902	0.71
12	A	3021	2891	16.52
13	A	1739	1664	11.11
14	A	1534	1468	5.55
15	A	1525	1459	7.11
16	A	1522	1456	1.45
17	A	1511	1445	0.43
18	A	1503	1438	2.11
19	A	1469	1405	0.90
20	A	1434	1372	2.54
21	A	1414	1353	0.59
22	A	1367	1308	0.75
23	A	1344	1286	0.65
24	A	1332	1274	0.16
25	A	1323	1266	0.50
26	A	1279	1223	3.50
27	A	1257	1203	0.13
28	A	1207	1154	0.36
29	A	1135	1086	2.82
30	A	1081	1034	0.16
31	A	1060	1014	7.36
32	A	1040	995	1.69
33	A	1035	990	9.11
34	A	951	910	2.25
35	A	935	895	38.49
36	A	930	890	4.09
37	A	913	873	1.91
38	A	800	766	1.04
39	A	739	707	3.98
40	A	650	622	9.89
41	A	456	436	1.15
42	A	357	342	0.07
43	A	352	337	0.45
44	A	247	236	0.00
45	A	174	167	0.02
46	A	124	119	0.07
47	A	89	86	0.02
48	A	73	70	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36545.0 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 34962.6 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 B3PW91/6-31G*

A	B	C
0.45409	0.04140	0.04065

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.086	-0.161	-0.437
C2	2.037	-0.217	0.382
C3	0.773	0.579	0.232
C4	-0.474	-0.303	0.080
C5	-1.771	0.501	-0.024
C6	-3.011	-0.378	-0.171
H7	3.100	0.500	-1.303
H8	3.972	-0.770	-0.276
H9	2.070	-0.897	1.236
H10	0.642	1.221	1.117
H11	0.860	1.252	-0.631
H12	-0.359	-0.936	-0.811
H13	-0.540	-0.990	0.936
H14	-1.875	1.136	0.867
H15	-1.705	1.187	-0.880
H16	-3.924	0.225	-0.246
H17	-2.950	-1.002	-1.071
H18	-3.126	-1.050	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		1.3330	2.5190	3.6009	4.9198	6.1074	1.0888	1.0871	2.0918	3.2100	2.6436	3.5514	3.9656	5.2919	4.9967	7.0230	6.1280	6.3756
C2	1.3330		1.5002	2.5306	3.8960	5.0808	2.1173	2.1182	1.0923	2.1338	2.1370	2.7716	2.7469	4.1676	4.1904	6.0093	5.2536	5.2381
C3	2.5190	1.5002		1.5355	2.5588	3.9249	2.7885	3.5086	2.2058	1.1014	1.0982	2.1601	2.1642	2.7804	2.7835	4.7345	4.2505	4.2503
C4	3.6009	2.5306	1.5355		1.5291	2.5505	3.9157	4.4854	2.8570	2.1551	2.1687	1.0989	1.1000	2.1572	2.1574	3.5043	2.8187	2.8211
C5	4.9198	3.8960	2.5588	1.5291		1.5273	5.0364	5.8879	4.2771	2.7647	2.8032	2.1625	2.1587	1.0994	1.0992	2.1812	2.1787	2.1787
C6	6.1074	5.0808	3.9249	2.5505	1.5273		6.2772	6.9956	5.2979	4.1910	4.2260	2.7844	2.7761	2.1593	2.1590	1.0960	1.0968	1.0969
H7	1.0888	2.1173	2.7885	3.9157	5.0364	6.2772		1.8513	3.0753	3.5242	2.4562	3.7777	4.5259	5.4654	4.8721	7.1081	6.2386	6.7178
H8	1.0871	2.1182	3.5086	4.4854	5.8879	6.9956	1.8513		2.4335	4.1229	3.7281	4.3680	4.6777	6.2559	6.0352	7.9584	6.9723	7.1689
H9	2.0918	1.0923	2.2058	2.8570	4.2771	5.2979	3.0753	2.4335		2.5574	3.0930	3.1770	2.6289	4.4535	4.8027	6.2747	5.5261	5.2265
H10	3.2100	2.1338	1.1014	2.1551	2.7647	4.1910	3.5242	4.1229	2.5574		1.7623	3.0615	2.5144	2.5310	3.0813	4.8675	4.7579	4.4200
H11	2.6436	2.1370	1.0982	2.1687	2.8032	4.2260	2.4562	3.7281	3.0930	1.7623		2.5109	3.0732	3.1214	2.5777	4.9080	4.4492	4.7883
H12	3.5514	2.7716	2.1601	1.0989	2.1625	2.7844	3.7777	4.3680	3.1770	3.0615	2.5109		1.7571	3.0672	2.5141	3.7906	2.6049	3.1488
H13	3.9656	2.7469	2.1642	1.1000	2.1587	2.7761	4.5259	4.6777	2.6289	2.5144	3.0732	1.7571		2.5120	3.0651	3.7841	3.1365	2.5980
H14	5.2919	4.1676	2.7804	2.1572	1.0994	2.1593	5.4654	6.2559	4.4535	2.5310	3.1214	3.0672	2.5120		1.7562	2.5028	3.0799	2.5247
H15	4.9967	4.1904	2.7835	2.1574	1.0992	2.1590	4.8721	6.0352	4.8027	3.0813	2.5777	2.5141	3.0651	1.7562		2.5004	2.5264	3.0796
H16	7.0230	6.0093	4.7345	3.5043	2.1812	1.0960	7.1081	7.9584	6.2747	4.8675	4.9080	3.7906	3.7841	2.5028	2.5004		1.7701	1.7702
H17	6.1280	5.2536	4.2505	2.8187	2.1787	1.0968	6.2386	6.9723	5.5261	4.7579	4.4492	2.6049	3.1365	3.0799	2.5264	1.7701		1.7691
H18	6.3756	5.2381	4.2503	2.8211	2.1787	1.0969	6.7178	7.1689	5.2265	4.4200	4.7883	3.1488	2.5980	2.5247	3.0796	1.7702	1.7691

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	125.419	C1	C2	H9	118.861
C2	C1	H7	121.592	C2	C1	H8	121.811
C2	C3	C4	112.941	C2	C3	H10	109.252
C2	C3	H11	109.686	C3	C2	H9	115.717
C3	C4	C5	113.222	C3	C4	H12	109.037
C3	C4	H13	109.288	C4	C3	H10	108.511
C4	C3	H11	109.748	C4	C5	C6	113.125
C4	C5	H14	109.215	C4	C5	H15	109.241
C5	C4	H12	109.659	C5	C4	H13	109.301
C5	C6	H16	111.444	C5	C6	H17	111.189
C5	C6	H18	111.189	C6	C5	H14	109.504
C6	C5	H15	109.486	H7	C1	H8	116.597
H10	C3	H11	106.488	H12	C4	H13	106.084
H14	C5	H15	106.023	H16	C6	H17	107.661
H16	C6	H18	107.661	H17	C6	H18	107.507

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.391
2	C	-0.069
3	C	-0.358
4	C	-0.303
5	C	-0.305
6	C	-0.508
7	H	0.158
8	H	0.161
9	H	0.152
10	H	0.167
11	H	0.163
12	H	0.165
13	H	0.155
14	H	0.157
15	H	0.158
16	H	0.167
17	H	0.166
18	H	0.165

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

	x	y	z	Total
	-0.376	0.056	0.109	0.396
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.300	-0.863	-0.454
y	-0.863	-39.912	-1.128
z	-0.454	-1.128	-38.629

Traceless
	x	y	z
x	-1.029	-0.863	-0.454
y	-0.863	-0.448	-1.128
z	-0.454	-1.128	1.477

Polar
3z²-r²	2.955
x²-y²	-0.387
xy	-0.863
xz	-0.454
yz	-1.128

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

	x	y	z
x	12.371	-0.490	-1.132
y	-0.490	7.851	-0.554
z	-1.132	-0.554	8.466

<r²> (average value of r²) Å²

<r²>	285.531
(<r²>)^1/2	16.898

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

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

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