CCCBDB calculation results Page

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

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-234.499834
Energy at 298.15K	-234.512321
HF Energy	-234.499834
Nuclear repulsion energy	234.313608

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3206	3039	35.81
2	A	3166	3001	17.54
3	A	3156	2991	32.07
4	A	3141	2977	0.06
5	A	3102	2940	3.54
6	A	3080	2919	4.43
7	A	1764	1672	0.25
8	A	1585	1502	11.17
9	A	1571	1489	1.14
10	A	1567	1485	7.31
11	A	1467	1390	0.55
12	A	1383	1311	0.03
13	A	1343	1273	0.67
14	A	1317	1248	0.00
15	A	1130	1071	5.17
16	A	1120	1061	0.00
17	A	1046	991	1.86
18	A	1010	957	0.25
19	A	863	818	3.13
20	A	812	769	0.71
21	A	573	543	1.15
22	A	335	318	0.01
23	A	221	210	0.03
24	A	202	192	0.05
25	A	44	41	0.00
26	B	3180	3014	15.20
27	B	3164	2998	37.77
28	B	3155	2991	23.48
29	B	3135	2971	2.99
30	B	3098	2936	30.58
31	B	3079	2919	45.36
32	B	1574	1492	8.08
33	B	1566	1485	12.48
34	B	1550	1469	5.86
35	B	1481	1403	13.46
36	B	1459	1383	6.82
37	B	1377	1305	0.37
38	B	1343	1273	0.34
39	B	1209	1146	0.42
40	B	1132	1073	13.86
41	B	1040	986	3.70
42	B	928	879	4.30
43	B	849	805	9.18
44	B	778	737	47.07
45	B	586	556	5.39
46	B	368	349	2.65
47	B	242	230	0.03
48	B	45	43	0.04

Unscaled Zero Point Vibrational Energy (zpe) 37270.1 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 35324.6 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 wB97X-D/3-21G*

A	B	C
0.21905	0.05963	0.05589

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	0.666	0.869
C2	-0.009	-0.666	0.869
C3	-0.009	1.579	-0.332
C4	0.009	-1.579	-0.332
C5	-1.329	2.381	-0.389
C6	1.329	-2.381	-0.389
H7	0.005	1.182	1.828
H8	-0.005	-1.182	1.828
H9	0.116	1.013	-1.259
H10	-0.116	-1.013	-1.259
H11	0.832	2.281	-0.261
H12	-0.832	-2.281	-0.261
H13	-1.327	3.078	-1.233
H14	-2.176	1.697	-0.498
H15	-1.469	2.954	0.533
H16	1.327	-3.078	-1.233
H17	2.176	-1.697	-0.498
H18	1.469	-2.954	0.533

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3314	1.5089	2.5458	2.5130	3.5508	1.0892	2.0816	2.1589	2.7133	2.1369	3.2661	3.4673	2.7763	2.7446	4.4914	3.4859	3.9178
C2	1.3314		2.5458	1.5089	3.5508	2.5130	2.0816	1.0892	2.7133	2.1589	3.2661	2.1369	4.4914	3.4859	3.9178	3.4673	2.7763	2.7446
C3	1.5089	2.5458		3.1584	1.5460	4.1801	2.1962	3.5054	1.0935	2.7552	1.0975	3.9476	2.1902	2.1774	2.1842	4.9279	3.9413	4.8459
C4	2.5458	1.5089	3.1584		4.1801	1.5460	3.5054	2.1962	2.7552	1.0935	3.9476	1.0975	4.9279	3.9413	4.8459	2.1902	2.1774	2.1842
C5	2.5130	3.5508	1.5460	4.1801		5.4533	2.8521	4.4004	2.1714	3.7075	2.1677	4.6897	1.0947	1.0941	1.0953	6.1288	5.3785	6.0944
C6	3.5508	2.5130	4.1801	1.5460	5.4533		4.4004	2.8521	3.7075	2.1714	4.6897	2.1677	6.1288	5.3785	6.0944	1.0947	1.0941	1.0953
H7	1.0892	2.0816	2.1962	3.5054	2.8521	4.4004		2.3636	3.0937	3.7898	2.5020	4.1301	3.8394	3.2304	2.6438	5.4098	4.2915	4.5748
H8	2.0816	1.0892	3.5054	2.1962	4.4004	2.8521	2.3636		3.7898	3.0937	4.1301	2.5020	5.4098	4.2915	4.5748	3.8394	3.2304	2.6438
H9	2.1589	2.7133	1.0935	2.7552	2.1714	3.7075	3.0937	3.7898		2.0395	1.7649	3.5699	2.5190	2.5101	3.0807	4.2665	3.4881	4.5587
H10	2.7133	2.1589	2.7552	1.0935	3.7075	2.1714	3.7898	3.0937	2.0395		3.5699	1.7649	4.2665	3.4881	4.5587	2.5190	2.5101	3.0807
H11	2.1369	3.2661	1.0975	3.9476	2.1677	4.6897	2.5020	4.1301	1.7649	3.5699		4.8560	2.4982	3.0740	2.5257	5.4686	4.2054	5.3333
H12	3.2661	2.1369	3.9476	1.0975	4.6897	2.1677	4.1301	2.5020	3.5699	1.7649	4.8560		5.4686	4.2054	5.3333	2.4982	3.0740	2.5257
H13	3.4673	4.4914	2.1902	4.9279	1.0947	6.1288	3.8394	5.4098	2.5190	4.2665	2.4982	5.4686		1.7802	1.7765	6.7033	5.9674	6.8792
H14	2.7763	3.4859	2.1774	3.9413	1.0941	5.3785	3.2304	4.2915	2.5101	3.4881	3.0740	4.2054	1.7802		1.7739	5.9674	5.5194	5.9987
H15	2.7446	3.9178	2.1842	4.8459	1.0953	6.0944	2.6438	4.5748	3.0807	4.5587	2.5257	5.3333	1.7765	1.7739		6.8792	5.9987	6.5985
H16	4.4914	3.4673	4.9279	2.1902	6.1288	1.0947	5.4098	3.8394	4.2665	2.5190	5.4686	2.4982	6.7033	5.9674	6.8792		1.7802	1.7765
H17	3.4859	2.7763	3.9413	2.1774	5.3785	1.0941	4.2915	3.2304	3.4881	2.5101	4.2054	3.0740	5.9674	5.5194	5.9987	1.7802		1.7739
H18	3.9178	2.7446	4.8459	2.1842	6.0944	1.0953	4.5748	2.6438	4.5587	3.0807	5.3333	2.5257	6.8792	5.9987	6.5985	1.7765	1.7739

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	127.247	C1	C2	H8	118.283
C1	C3	C5	110.688	C1	C3	H9	111.106
C1	C3	H11	109.125	C2	C1	C3	127.247
C2	C1	H7	118.283	C2	C4	C6	110.688
C2	C4	H10	111.106	C2	C4	H12	109.125
C3	C1	H7	114.443	C3	C5	H13	110.915
C3	C5	H14	109.946	C3	C5	H15	110.407
C4	C2	H8	114.443	C4	C6	H16	110.915
C4	C6	H17	109.946	C4	C6	H18	110.407
C5	C3	H9	109.513	C5	C3	H11	108.995
C6	C4	H10	109.513	C6	C4	H12	108.995
H9	C3	H11	107.330	H10	C4	H12	107.330
H13	C5	H14	108.847	H13	C5	H15	108.423
H14	C5	H15	108.235	H16	C6	H17	108.847
H16	C6	H18	108.423	H17	C6	H18	108.235

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.179
2	C	-0.179
3	C	-0.488
4	C	-0.488
5	C	-0.596
6	C	-0.596
7	H	0.204
8	H	0.204
9	H	0.216
10	H	0.216
11	H	0.218
12	H	0.218
13	H	0.204
14	H	0.214
15	H	0.208
16	H	0.204
17	H	0.214
18	H	0.208

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	-0.158	0.158
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.430	0.091	0.000
y	0.091	-37.710	0.000
z	0.000	0.000	-38.559

Traceless
	x	y	z
x	-3.296	0.091	0.000
y	0.091	2.284	0.000
z	0.000	0.000	1.011

Polar
3z²-r²	2.022
x²-y²	-3.720
xy	0.091
xz	0.000
yz	0.000

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

	x	y	z
x	7.022	-0.851	0.000
y	-0.851	11.309	0.000
z	0.000	0.000	8.216

<r²> (average value of r²) Å²

<r²>	230.964
(<r²>)^1/2	15.198

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

using model chemistry: wB97X-D/3-21G*

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/3-21G*

States and conformations

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