CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-235.717152
Energy at 298.15K	-235.729328
HF Energy	-235.717152
Nuclear repulsion energy	226.803115

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3123	26.45
2	A	3091	3038	7.94
3	A	3077	3024	38.88
4	A	3056	3004	50.67
5	A	3052	3000	73.87
6	A	3025	2973	54.93
7	A	3006	2954	5.29
8	A	2992	2941	7.18
9	A	2978	2927	57.56
10	A	2970	2919	79.49
11	A	2962	2911	0.81
12	A	2952	2902	15.91
13	A	1668	1639	19.12
14	A	1484	1459	6.37
15	A	1477	1452	7.94
16	A	1473	1447	1.67
17	A	1462	1437	0.55
18	A	1456	1431	2.03
19	A	1426	1401	0.77
20	A	1388	1364	2.18
21	A	1365	1342	0.83
22	A	1326	1304	0.73
23	A	1309	1286	0.76
24	A	1296	1274	0.11
25	A	1287	1264	0.74
26	A	1246	1224	4.02
27	A	1222	1201	0.08
28	A	1172	1151	0.34
29	A	1100	1081	2.76
30	A	1041	1023	0.19
31	A	1029	1011	6.36
32	A	1001	984	0.88
33	A	997	979	17.03
34	A	925	909	1.46
35	A	909	893	1.11
36	A	898	883	45.88
37	A	884	869	1.77
38	A	785	771	1.17
39	A	722	710	2.63
40	A	633	622	13.29
41	A	451	444	1.19
42	A	352	346	0.30
43	A	351	345	0.48
44	A	241	237	0.00
45	A	172	169	0.05
46	A	116	114	0.08
47	A	75	74	0.03
48	A	65	64	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35570.8 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 34959.0 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 B97D3/6-31+G**

A	B	C
0.44383	0.04118	0.04044

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.089	-0.194	-0.444
C2	2.045	-0.189	0.401
C3	0.778	0.600	0.214
C4	-0.473	-0.296	0.098
C5	-1.778	0.502	-0.046
C6	-3.019	-0.394	-0.160
H7	3.089	0.414	-1.351
H8	3.976	-0.801	-0.257
H9	2.087	-0.818	1.298
H10	0.641	1.281	1.073
H11	0.863	1.235	-0.682
H12	-0.352	-0.969	-0.767
H13	-0.539	-0.946	0.987
H14	-1.887	1.176	0.819
H15	-1.708	1.151	-0.934
H16	-3.937	0.201	-0.264
H17	-2.949	-1.058	-1.034
H18	-3.130	-1.030	0.731

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3431	2.5313	3.6048	4.9325	6.1183	1.0922	1.0903	2.1040	3.2360	2.6564	3.5420	3.9719	5.3134	5.0067	7.0398	6.1278	6.3845
C2	1.3431		1.5051	2.5388	3.9106	5.0996	2.1271	2.1292	1.0957	2.1415	2.1448	2.7781	2.7556	4.1832	4.2035	6.0319	5.2681	5.2538
C3	2.5313	1.5051		1.5433	2.5705	3.9428	2.7981	3.5231	2.2134	1.1044	1.1013	2.1679	2.1731	2.7922	2.7932	4.7558	4.2654	4.2659
C4	3.6048	2.5388	1.5433		1.5360	2.5610	3.9111	4.4915	2.8746	2.1631	2.1765	1.1021	1.1031	2.1647	2.1647	3.5182	2.8267	2.8284
C5	4.9325	3.9106	2.5705	1.5360		1.5352	5.0399	5.9029	4.2989	2.7765	2.8132	2.1711	2.1674	1.1027	1.1025	2.1911	2.1863	2.1861
C6	6.1183	5.0996	3.9428	2.5610	1.5352		6.2760	7.0076	5.3267	4.2098	4.2422	2.7950	2.7878	2.1698	2.1694	1.0991	1.1001	1.1001
H7	1.0922	2.1271	2.7981	3.9111	5.0399	6.2760		1.8597	3.0885	3.5531	2.4658	3.7545	4.5256	5.4821	4.8719	7.1134	6.2229	6.7161
H8	1.0903	2.1292	3.5231	4.4915	5.9029	7.0076	1.8597		2.4464	4.1501	3.7438	4.3611	4.6852	6.2796	6.0480	7.9762	6.9728	7.1782
H9	2.1040	1.0957	2.2134	2.8746	4.2989	5.3267	3.0885	2.4464		2.5588	3.1035	3.1985	2.6469	4.4712	4.8229	6.3058	5.5542	5.2519
H10	3.2360	2.1415	1.1044	2.1631	2.7765	4.2098	3.5531	4.1501	2.5588		1.7696	3.0710	2.5218	2.5423	3.0926	4.8899	4.7745	4.4361
H11	2.6564	2.1448	1.1013	2.1765	2.8132	4.2422	2.4658	3.7438	3.1035	1.7696		2.5175	3.0833	3.1332	2.5847	4.9276	4.4617	4.8032
H12	3.5420	2.7781	2.1679	1.1021	2.1711	2.7950	3.7545	4.3611	3.1985	3.0710	2.5175		1.7638	3.0774	2.5221	3.8046	2.6119	3.1570
H13	3.9719	2.7556	2.1731	1.1031	2.1674	2.7878	4.5256	4.6852	2.6469	2.5218	3.0833	1.7638		2.5195	3.0752	3.7986	3.1472	2.6054
H14	5.3134	4.1832	2.7922	2.1647	1.1027	2.1698	5.4821	6.2796	4.4712	2.5423	3.1332	3.0774	2.5195		1.7629	2.5157	3.0912	2.5340
H15	5.0067	4.2035	2.7932	2.1647	1.1025	2.1694	4.8719	6.0480	4.8229	3.0926	2.5847	2.5221	3.0752	1.7629		2.5138	2.5354	3.0907
H16	7.0398	6.0319	4.7558	3.5182	2.1911	1.0991	7.1134	7.9762	6.3058	4.8899	4.9276	3.8046	3.7986	2.5157	2.5138		1.7767	1.7768
H17	6.1278	5.2681	4.2654	2.8267	2.1863	1.1001	6.2229	6.9728	5.5542	4.7745	4.4617	2.6119	3.1472	3.0912	2.5354	1.7767		1.7750
H18	6.3845	5.2538	4.2659	2.8284	2.1861	1.1001	6.7161	7.1782	5.2519	4.4361	4.8032	3.1570	2.6054	2.5340	3.0907	1.7768	1.7750

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	125.334	C1	C2	H9	118.898
C2	C1	H7	121.384	C2	C1	H8	121.739
C2	C3	C4	112.772	C2	C3	H10	109.338
C2	C3	H11	109.778	C3	C2	H9	115.756
C3	C4	C5	113.184	C3	C4	H12	108.927
C3	C4	H13	109.265	C4	C3	H10	108.429
C4	C3	H11	109.634	C4	C5	C6	112.998
C4	C5	H14	109.140	C4	C5	H15	109.154
C5	C4	H12	109.672	C5	C4	H13	109.328
C5	C6	H16	111.481	C5	C6	H17	111.042
C5	C6	H18	111.028	C6	C5	H14	109.589
C6	C5	H15	109.573	H7	C1	H8	116.876
H10	C3	H11	106.696	H12	C4	H13	106.228
H14	C5	H15	106.153	H16	C6	H17	107.775
H16	C6	H18	107.781	H17	C6	H18	107.560

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.469
2	C	0.273
3	C	-0.410
4	C	-0.342
5	C	-0.154
6	C	-0.637
7	H	0.134
8	H	0.140
9	H	0.126
10	H	0.153
11	H	0.143
12	H	0.153
13	H	0.143
14	H	0.145
15	H	0.146
16	H	0.152
17	H	0.153
18	H	0.151

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

	x	y	z	Total
	-0.484	0.108	0.111	0.508
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.052	-0.973	-0.472
y	-0.973	-41.562	-1.140
z	-0.472	-1.140	-39.648

Traceless
	x	y	z
x	-1.447	-0.973	-0.472
y	-0.973	-0.712	-1.140
z	-0.472	-1.140	2.159

Polar
3z²-r²	4.317
x²-y²	-0.490
xy	-0.973
xz	-0.472
yz	-1.140

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

	x	y	z
x	14.452	-0.268	-0.960
y	-0.268	9.744	-0.149
z	-0.960	-0.149	9.930

<r²> (average value of r²) Å²

<r²>	287.996
(<r²>)^1/2	16.970

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

using model chemistry: B97D3/6-31+G**

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: B97D3/6-31+G**

States and conformations

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