CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-235.794519
Energy at 298.15K	-235.806767
HF Energy	-235.794519
Nuclear repulsion energy	227.907392

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3257	3103	18.48
2	A	3168	3018	4.39
3	A	3155	3005	30.00
4	A	3138	2989	41.35
5	A	3132	2983	62.25
6	A	3105	2958	51.84
7	A	3089	2942	2.06
8	A	3075	2929	4.20
9	A	3054	2909	37.11
10	A	3049	2905	85.18
11	A	3042	2898	9.92
12	A	3039	2895	2.36
13	A	1743	1661	17.97
14	A	1510	1439	10.21
15	A	1509	1438	8.74
16	A	1500	1429	3.41
17	A	1492	1421	0.64
18	A	1488	1417	2.19
19	A	1462	1393	1.30
20	A	1425	1357	4.80
21	A	1415	1348	0.50
22	A	1365	1300	0.21
23	A	1342	1279	0.88
24	A	1330	1267	0.05
25	A	1319	1257	0.52
26	A	1278	1217	1.30
27	A	1251	1192	0.13
28	A	1202	1145	0.40
29	A	1134	1081	3.23
30	A	1084	1033	0.23
31	A	1060	1010	6.59
32	A	1043	994	2.67
33	A	1028	979	11.14
34	A	959	913	29.91
35	A	946	901	28.36
36	A	931	887	1.53
37	A	912	869	1.53
38	A	798	760	1.13
39	A	728	693	2.76
40	A	651	620	13.97
41	A	464	442	1.03
42	A	362	345	0.05
43	A	361	344	0.76
44	A	234	223	0.01
45	A	172	164	0.05
46	A	112	107	0.07
47	A	74	70	0.05
48	A	30	29	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36506.9 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 34776.5 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 wB97X-D/cc-pVDZ

A	B	C
0.45171	0.04156	0.04078

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.081	-0.167	-0.431
C2	2.031	-0.212	0.386
C3	0.770	0.584	0.221
C4	-0.473	-0.302	0.072
C5	-1.768	0.503	-0.020
C6	-3.004	-0.383	-0.166
H7	3.094	0.485	-1.302
H8	3.964	-0.774	-0.256
H9	2.061	-0.884	1.245
H10	0.636	1.230	1.100
H11	0.859	1.247	-0.648
H12	-0.362	-0.928	-0.823
H13	-0.533	-0.991	0.926
H14	-1.868	1.128	0.876
H15	-1.707	1.192	-0.872
H16	-3.918	0.216	-0.225
H17	-2.945	-0.993	-1.074
H18	-3.102	-1.063	0.686

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3317	2.5164	3.5916	4.9124	6.0946	1.0878	1.0856	2.0895	3.2057	2.6430	3.5478	3.9470	5.2805	4.9969	7.0126	6.1160	6.3473
C2	1.3317		1.5004	2.5245	3.8867	5.0676	2.1136	2.1132	1.0910	2.1298	2.1385	2.7747	2.7326	4.1520	4.1866	5.9951	5.2434	5.2117
C3	2.5164	1.5004		1.5332	2.5506	3.9147	2.7810	3.5036	2.2070	1.0991	1.0971	2.1581	2.1614	2.7721	2.7751	4.7231	4.2381	4.2336
C4	3.5916	2.5245	1.5332		1.5276	2.5437	3.9024	4.4737	2.8522	2.1527	2.1658	1.0977	1.0988	2.1541	2.1557	3.4966	2.8107	2.8060
C5	4.9124	3.8867	2.5506	1.5276		1.5270	5.0285	5.8772	4.2644	2.7504	2.8017	2.1605	2.1565	1.0978	1.0977	2.1784	2.1751	2.1753
C6	6.0946	5.0676	3.9147	2.5437	1.5270		6.2634	6.9795	5.2816	4.1777	4.2202	2.7765	2.7692	2.1582	2.1586	1.0942	1.0955	1.0955
H7	1.0878	2.1136	2.7810	3.9024	5.0285	6.2634		1.8533	3.0710	3.5172	2.4507	3.7643	4.5049	5.4577	4.8723	7.0996	6.2214	6.6895
H8	1.0856	2.1132	3.5036	4.4737	5.8772	6.9795	1.8533		2.4267	4.1149	3.7257	4.3657	4.6544	6.2383	6.0339	7.9439	6.9603	7.1348
H9	2.0895	1.0910	2.2070	2.8522	4.2644	5.2816	3.0710	2.4267		2.5536	3.0939	3.1861	2.6153	4.4299	4.7951	6.2543	5.5176	5.1964
H10	3.2057	2.1298	1.0991	2.1527	2.7504	4.1777	3.5172	4.1149	2.5536		1.7627	3.0583	2.5155	2.5164	3.0633	4.8498	4.7424	4.4052
H11	2.6430	2.1385	1.0971	2.1658	2.8017	4.2202	2.4507	3.7257	3.0939	1.7627		2.5004	3.0694	3.1265	2.5765	4.9052	4.4349	4.7762
H12	3.5478	2.7747	2.1581	1.0977	2.1605	2.7765	3.7643	4.3657	3.1861	3.0583	2.5004		1.7584	3.0634	2.5111	3.7831	2.5956	3.1318
H13	3.9470	2.7326	2.1614	1.0988	2.1565	2.7692	4.5049	4.6544	2.6153	2.5155	3.0694	1.7584		2.5052	3.0620	3.7734	3.1327	2.5818
H14	5.2805	4.1520	2.7721	2.1541	1.0978	2.1582	5.4577	6.2383	4.4299	2.5164	3.1265	3.0634	2.5052		1.7570	2.4987	3.0757	2.5222
H15	4.9969	4.1866	2.7751	2.1557	1.0977	2.1586	4.8723	6.0339	4.7951	3.0633	2.5765	2.5111	3.0620	1.7570		2.5019	2.5194	3.0763
H16	7.0126	5.9951	4.7231	3.4966	2.1784	1.0942	7.0996	7.9439	6.2543	4.8498	4.9052	3.7831	3.7734	2.4987	2.5019		1.7695	1.7698
H17	6.1160	5.2434	4.2381	2.8107	2.1751	1.0955	6.2214	6.9603	5.5176	4.7424	4.4349	2.5956	3.1327	3.0757	2.5194	1.7695		1.7685
H18	6.3473	5.2117	4.2336	2.8060	2.1753	1.0955	6.6895	7.1348	5.1964	4.4052	4.7762	3.1318	2.5818	2.5222	3.0763	1.7698	1.7685

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	125.265	C1	C2	H9	118.850
C2	C1	H7	121.420	C2	C1	H8	121.566
C2	C3	C4	112.642	C2	C3	H10	109.053
C2	C3	H11	109.854	C3	C2	H9	115.881
C3	C4	C5	112.878	C3	C4	H12	109.110
C3	C4	H13	109.304	C4	C3	H10	108.610
C4	C3	H11	109.743	C4	C5	C6	112.757
C4	C5	H14	109.174	C4	C5	H15	109.296
C5	C4	H12	109.673	C5	C4	H13	109.300
C5	C6	H16	111.346	C5	C6	H17	111.002
C5	C6	H18	111.021	C6	C5	H14	109.529
C6	C5	H15	109.567	H7	C1	H8	117.013
H10	C3	H11	106.753	H12	C4	H13	106.365
H14	C5	H15	106.312	H16	C6	H17	107.821
H16	C6	H18	107.845	H17	C6	H18	107.643

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.409
2	C	0.140
3	C	-0.396
4	C	-0.371
5	C	-0.162
6	C	-0.603
7	H	0.142
8	H	0.149
9	H	0.140
10	H	0.158
11	H	0.148
12	H	0.157
13	H	0.146
14	H	0.148
15	H	0.148
16	H	0.157
17	H	0.155
18	H	0.153

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

	x	y	z	Total
	-0.444	0.106	0.105	0.469
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.369	-0.984	-0.496
y	-0.984	-41.256	-1.196
z	-0.496	-1.196	-39.257

Traceless
	x	y	z
x	-1.112	-0.984	-0.496
y	-0.984	-0.943	-1.196
z	-0.496	-1.196	2.056

Polar
3z²-r²	4.111
x²-y²	-0.113
xy	-0.984
xz	-0.496
yz	-1.196

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

	x	y	z
x	13.490	-0.253	-0.973
y	-0.253	9.324	-0.147
z	-0.973	-0.147	9.635

<r²> (average value of r²) Å²

<r²>	285.320
(<r²>)^1/2	16.891

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

using model chemistry: wB97X-D/cc-pVDZ

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: wB97X-D/cc-pVDZ

States and conformations

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