CCCBDB calculation results Page

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

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-235.742478
Energy at 298.15K	-235.754812
HF Energy	-235.742478
Nuclear repulsion energy	228.868130

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3241	3106	25.26
2	A	3156	3026	6.47
3	A	3145	3015	36.16
4	A	3131	3001	46.39
5	A	3127	2997	71.76
6	A	3099	2971	51.98
7	A	3080	2953	3.13
8	A	3066	2939	9.48
9	A	3055	2929	44.54
10	A	3048	2922	67.47
11	A	3040	2914	1.54
12	A	3031	2905	16.01
13	A	1739	1667	13.89
14	A	1525	1462	9.22
15	A	1518	1455	9.41
16	A	1512	1450	3.06
17	A	1499	1437	0.52
18	A	1492	1430	2.58
19	A	1461	1401	1.37
20	A	1424	1365	4.44
21	A	1408	1350	0.35
22	A	1360	1303	0.52
23	A	1345	1289	0.67
24	A	1330	1275	0.28
25	A	1323	1268	0.63
26	A	1273	1220	1.11
27	A	1256	1204	0.13
28	A	1204	1154	0.34
29	A	1135	1088	3.00
30	A	1087	1042	0.20
31	A	1060	1016	6.68
32	A	1046	1003	2.36
33	A	1033	991	12.12
34	A	952	913	2.36
35	A	937	898	42.07
36	A	928	890	5.52
37	A	913	875	1.93
38	A	795	762	1.21
39	A	732	701	3.55
40	A	652	625	12.61
41	A	455	436	1.09
42	A	358	343	0.08
43	A	349	334	0.61
44	A	244	234	0.00
45	A	171	164	0.05
46	A	123	118	0.06
47	A	86	83	0.02
48	A	72	69	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36505.3 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 34993.9 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 B1B95/6-311G*

A	B	C
0.45632	0.04190	0.04113

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.066	-0.164	-0.438
C2	2.026	-0.213	0.382
C3	0.769	0.579	0.231
C4	-0.472	-0.300	0.084
C5	-1.761	0.499	-0.027
C6	-2.993	-0.379	-0.170
H7	3.076	0.490	-1.303
H8	3.949	-0.771	-0.277
H9	2.063	-0.886	1.236
H10	0.639	1.222	1.109
H11	0.855	1.245	-0.631
H12	-0.355	-0.938	-0.797
H13	-0.539	-0.979	0.941
H14	-1.866	1.140	0.854
H15	-1.692	1.177	-0.884
H16	-3.904	0.216	-0.253
H17	-2.929	-1.008	-1.060
H18	-3.109	-1.040	0.691

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3256	2.5056	3.5788	4.8897	6.0692	1.0850	1.0830	2.0815	3.1948	2.6297	3.5266	3.9452	5.2625	4.9637	6.9829	6.0864	6.3385
C2	1.3256		1.4934	2.5167	3.8749	5.0521	2.1066	2.1078	1.0884	2.1243	2.1274	2.7544	2.7346	4.1471	4.1664	5.9791	5.2215	5.2103
C3	2.5056	1.4934		1.5272	2.5439	3.9025	2.7722	3.4917	2.1980	1.0963	1.0935	2.1498	2.1542	2.7647	2.7672	4.7115	4.2260	4.2272
C4	3.5788	2.5167	1.5272		1.5212	2.5357	3.8903	4.4598	2.8449	2.1453	2.1586	1.0941	1.0952	2.1469	2.1471	3.4872	2.8018	2.8056
C5	4.8897	3.8749	2.5439	1.5212		1.5200	5.0019	5.8544	4.2588	2.7522	2.7858	2.1525	2.1488	1.0945	1.0943	2.1734	2.1688	2.1689
C6	6.0692	5.0521	3.9025	2.5357	1.5200		6.2347	6.9537	5.2725	4.1707	4.2017	2.7682	2.7603	2.1505	2.1501	1.0908	1.0917	1.0918
H7	1.0850	2.1066	2.7722	3.8903	5.0019	6.2347		1.8456	3.0614	3.5060	2.4403	3.7512	4.5015	5.4309	4.8351	7.0635	6.1939	6.6761
H8	1.0830	2.1078	3.4917	4.4598	5.8544	6.9537	1.8456		2.4210	4.1047	3.7101	4.3385	4.6547	6.2240	5.9983	7.9143	6.9262	7.1288
H9	2.0815	1.0884	2.1980	2.8449	4.2588	5.2725	3.0614	2.4210		2.5474	3.0809	3.1599	2.6201	4.4367	4.7804	6.2477	5.4961	5.2028
H10	3.1948	2.1243	1.0963	2.1453	2.7522	4.1707	3.5060	4.1047	2.5474		1.7538	3.0480	2.5026	2.5194	3.0676	4.8484	4.7343	4.3983
H11	2.6297	2.1274	1.0935	2.1586	2.7858	4.2017	2.4403	3.7101	3.0809	1.7538		2.5019	3.0598	3.1012	2.5600	4.8831	4.4247	4.7624
H12	3.5266	2.7544	2.1498	1.0941	2.1525	2.7682	3.7512	4.3385	3.1599	3.0480	2.5019		1.7481	3.0534	2.5036	3.7708	2.5880	3.1313
H13	3.9452	2.7346	2.1542	1.0952	2.1488	2.7603	4.5015	4.6547	2.6201	2.5026	3.0598	1.7481		2.5014	3.0513	3.7652	3.1174	2.5830
H14	5.2625	4.1471	2.7647	2.1469	1.0945	2.1505	5.4309	6.2240	4.4367	2.5194	3.1012	3.0534	2.5014		1.7472	2.4963	3.0669	2.5147
H15	4.9637	4.1664	2.7672	2.1471	1.0943	2.1501	4.8351	5.9983	4.7804	3.0676	2.5600	2.5036	3.0513	1.7472		2.4928	2.5173	3.0666
H16	6.9829	5.9791	4.7115	3.4872	2.1734	1.0908	7.0635	7.9143	6.2477	4.8484	4.8831	3.7708	3.7652	2.4963	2.4928		1.7606	1.7607
H17	6.0864	5.2215	4.2260	2.8018	2.1688	1.0917	6.1939	6.9262	5.4961	4.7343	4.4247	2.5880	3.1174	3.0669	2.5173	1.7606		1.7598
H18	6.3385	5.2103	4.2272	2.8056	2.1689	1.0918	6.6761	7.1288	5.2028	4.3983	4.7624	3.1313	2.5830	2.5147	3.0666	1.7607	1.7598

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	125.349	C1	C2	H9	118.818
C2	C1	H7	121.504	C2	C1	H8	121.788
C2	C3	C4	112.847	C2	C3	H10	109.264
C2	C3	H11	109.685	C3	C2	H9	115.829
C3	C4	C5	113.129	C3	C4	H12	109.080
C3	C4	H13	109.359	C4	C3	H10	108.602
C4	C3	H11	109.800	C4	C5	C6	112.978
C4	C5	H14	109.240	C4	C5	H15	109.260
C5	C4	H12	109.703	C5	C4	H13	109.346
C5	C6	H16	111.657	C5	C6	H17	111.228
C5	C6	H18	111.234	C6	C5	H14	109.609
C6	C5	H15	109.584	H7	C1	H8	116.708
H10	C3	H11	106.432	H12	C4	H13	105.973
H14	C5	H15	105.925	H16	C6	H17	107.552
H16	C6	H18	107.552	H17	C6	H18	107.408

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.442
2	C	-0.149
3	C	-0.480
4	C	-0.427
5	C	-0.434
6	C	-0.646
7	H	0.205
8	H	0.211
9	H	0.196
10	H	0.226
11	H	0.220
12	H	0.224
13	H	0.213
14	H	0.214
15	H	0.215
16	H	0.220
17	H	0.217
18	H	0.216

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

	x	y	z	Total
	-0.364	0.075	0.107	0.387
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.119	-1.009	-0.521
y	-1.009	-40.831	-1.235
z	-0.521	-1.235	-39.225

Traceless
	x	y	z
x	-1.091	-1.009	-0.521
y	-1.009	-0.659	-1.235
z	-0.521	-1.235	1.750

Polar
3z²-r²	3.501
x²-y²	-0.288
xy	-1.009
xz	-0.521
yz	-1.235

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

	x	y	z
x	13.053	-0.361	-1.072
y	-0.361	8.571	-0.425
z	-1.072	-0.425	8.987

<r²> (average value of r²) Å²

<r²>	283.069
(<r²>)^1/2	16.825

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

using model chemistry: B1B95/6-311G*

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: B1B95/6-311G*

States and conformations

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