CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-235.859339
Energy at 298.15K	-235.871724
HF Energy	-235.859339
Nuclear repulsion energy	231.599036

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3028	44.11
2	A	3131	2995	0.19
3	A	3129	2993	76.37
4	A	3108	2973	0.00
5	A	3053	2920	0.20
6	A	3046	2914	5.56
7	A	1759	1683	2.86
8	A	1516	1450	11.62
9	A	1504	1439	2.88
10	A	1498	1433	0.05
11	A	1416	1355	0.12
12	A	1359	1300	0.31
13	A	1321	1263	0.05
14	A	1285	1229	0.07
15	A	1100	1053	0.76
16	A	1092	1044	0.60
17	A	1034	989	0.01
18	A	1015	971	1.23
19	A	859	822	1.23
20	A	783	749	0.67
21	A	528	506	0.23
22	A	315	301	0.00
23	A	208	199	0.03
24	A	201	192	0.00
25	A	57	55	0.01
26	B	3141	3004	19.43
27	B	3131	2995	58.88
28	B	3125	2990	4.28
29	B	3098	2964	3.86
30	B	3052	2920	69.22
31	B	3045	2913	41.26
32	B	1511	1446	3.78
33	B	1505	1439	10.00
34	B	1489	1424	1.57
35	B	1461	1397	4.17
36	B	1416	1354	5.77
37	B	1339	1281	6.15
38	B	1293	1236	0.80
39	B	1188	1137	0.08
40	B	1103	1055	7.04
41	B	1048	1002	3.51
42	B	925	885	8.16
43	B	814	779	5.27
44	B	756	723	36.39
45	B	571	546	5.38
46	B	369	353	1.34
47	B	232	222	0.05
48	B	39	37	0.12

Unscaled Zero Point Vibrational Energy (zpe) 36565.2 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 34978.3 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/aug-cc-pVTZ

A	B	C
0.29055	0.05072	0.04839

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.664	0.845
C2	-0.005	-0.664	0.845
C3	-0.005	1.585	-0.338
C4	0.005	-1.585	-0.338
C5	-1.258	2.461	-0.365
C6	1.258	-2.461	-0.365
H7	0.001	1.166	1.808
H8	-0.001	-1.166	1.808
H9	0.076	1.028	-1.271
H10	-0.076	-1.028	-1.271
H11	0.876	2.230	-0.282
H12	-0.876	-2.230	-0.282
H13	-1.223	3.169	-1.193
H14	-2.154	1.851	-0.474
H15	-1.354	3.031	0.560
H16	1.223	-3.169	-1.193
H17	2.154	-1.851	-0.474
H18	1.354	-3.031	0.560

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3274	1.4989	2.5406	2.5078	3.5776	1.0868	2.0680	2.1480	2.7100	2.1171	3.2278	3.4553	2.7945	2.7442	4.5089	3.5612	3.9436
C2	1.3274		2.5406	1.4989	3.5776	2.5078	2.0680	1.0868	2.7100	2.1480	3.2278	2.1171	4.5089	3.5612	3.9436	3.4553	2.7945	2.7442
C3	1.4989	2.5406		3.1700	1.5292	4.2388	2.1866	3.4891	1.0899	2.7756	1.0932	3.9135	2.1740	2.1702	2.1718	4.9843	4.0602	4.8948
C4	2.5406	1.4989	3.1700		4.2388	1.5292	3.4891	2.1866	2.7756	1.0899	3.9135	1.0932	4.9843	4.0602	4.8948	2.1740	2.1702	2.1718
C5	2.5078	3.5776	1.5292	4.2388		5.5281	2.8262	4.4115	2.1569	3.7938	2.1481	4.7074	1.0902	1.0902	1.0910	6.2083	5.4999	6.1516
C6	3.5776	2.5078	4.2388	1.5292	5.5281		4.4115	2.8262	3.7938	2.1569	4.7074	2.1481	6.2083	5.4999	6.1516	1.0902	1.0902	1.0910
H7	1.0868	2.0680	2.1866	3.4891	2.8262	4.4115		2.3321	3.0834	3.7819	2.5037	4.0832	3.8109	3.2130	2.6214	5.4129	4.3528	4.5829
H8	2.0680	1.0868	3.4891	2.1866	4.4115	2.8262	2.3321		3.7819	3.0834	4.0832	2.5037	5.4129	4.3528	4.5829	3.8109	3.2130	2.6214
H9	2.1480	2.7100	1.0899	2.7756	2.1569	3.7938	3.0834	3.7819		2.0616	1.7502	3.5351	2.5054	2.5070	3.0672	4.3520	3.6394	4.6328
H10	2.7100	2.1480	2.7756	1.0899	3.7938	2.1569	3.7819	3.0834	2.0616		3.5351	1.7502	4.3520	3.6394	4.6328	2.5054	2.5070	3.0672
H11	2.1171	3.2278	1.0932	3.9135	2.1481	4.7074	2.5037	4.0832	1.7502	3.5351		4.7917	2.4737	3.0602	2.5149	5.4865	4.2805	5.3492
H12	3.2278	2.1171	3.9135	1.0932	4.7074	2.1481	4.0832	2.5037	3.5351	1.7502	4.7917		5.4865	4.2805	5.3492	2.4737	3.0602	2.5149
H13	3.4553	4.5089	2.1740	4.9843	1.0902	6.2083	3.8109	5.4129	2.5054	4.3520	2.4737	5.4865		1.7675	1.7640	6.7941	6.0931	6.9396
H14	2.7945	3.5612	2.1702	4.0602	1.0902	5.4999	3.2130	4.3528	2.5070	3.6394	3.0602	4.2805	1.7675		1.7615	6.0931	5.6804	6.0999
H15	2.7442	3.9436	2.1718	4.8948	1.0910	6.1516	2.6214	4.5829	3.0672	4.6328	2.5149	5.3492	1.7640	1.7615		6.9396	6.0999	6.6392
H16	4.5089	3.4553	4.9843	2.1740	6.2083	1.0902	5.4129	3.8109	4.3520	2.5054	5.4865	2.4737	6.7941	6.0931	6.9396		1.7675	1.7640
H17	3.5612	2.7945	4.0602	2.1702	5.4999	1.0902	4.3528	3.2130	3.6394	2.5070	4.2805	3.0602	6.0931	5.6804	6.0999	1.7675		1.7615
H18	3.9436	2.7442	4.8948	2.1718	6.1516	1.0910	4.5829	2.6214	4.6328	3.0672	5.3492	2.5149	6.9396	6.0999	6.6392	1.7640	1.7615

picture of (Z)-hex-3-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.922	C1	C2	H8	117.527
C1	C3	C5	111.819	C1	C3	H9	111.156
C1	C3	H11	108.510	C2	C1	C3	127.922
C2	C1	H7	117.527	C2	C4	C6	111.819
C2	C4	H10	111.156	C2	C4	H12	108.510
C3	C1	H7	114.541	C3	C5	H13	111.080
C3	C5	H14	110.781	C3	C5	H15	110.858
C4	C2	H8	114.541	C4	C6	H16	111.080
C4	C6	H17	110.781	C4	C6	H18	110.858
C5	C3	H9	109.739	C5	C3	H11	108.856
C6	C4	H10	109.739	C6	C4	H12	108.856
H9	C3	H11	106.589	H10	C4	H12	106.589
H13	C5	H14	108.319	H13	C5	H15	107.949
H14	C5	H15	107.726	H16	C6	H17	108.319
H16	C6	H18	107.949	H17	C6	H18	107.726

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.563
2	C	-0.563
3	C	-0.210
4	C	-0.210
5	C	-0.934
6	C	-0.934
7	H	0.462
8	H	0.462
9	H	0.222
10	H	0.222
11	H	0.228
12	H	0.228
13	H	0.233
14	H	0.302
15	H	0.261
16	H	0.233
17	H	0.302
18	H	0.261

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

	x	y	z	Total
	0.000	0.000	-0.323	0.323
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.782	0.563	0.000
y	0.563	-38.350	0.000
z	0.000	0.000	-39.256

Traceless
	x	y	z
x	-2.979	0.563	0.000
y	0.563	2.169	0.000
z	0.000	0.000	0.810

Polar
3z²-r²	1.621
x²-y²	-3.432
xy	0.563
xz	0.000
yz	0.000

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

	x	y	z
x	9.996	-1.212	0.000
y	-1.212	14.357	0.000
z	0.000	0.000	10.215

<r²> (average value of r²) Å²

<r²>	254.928
(<r²>)^1/2	15.966

All results from a given calculation for C₆H₁₂ ((Z)-hex-3-ene)

using model chemistry: wB97X-D/aug-cc-pVTZ

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 ((Z)-hex-3-ene)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂ ((Z)-hex-3-ene)