CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-235.835579
Energy at 298.15K	-235.848057
HF Energy	-235.835579
Nuclear repulsion energy	232.319388

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3028	49.37
2	A	3127	2991	2.32
3	A	3125	2989	83.67
4	A	3103	2968	0.00
5	A	3048	2916	4.51
6	A	3044	2912	0.48
7	A	1762	1686	1.25
8	A	1529	1463	8.20
9	A	1505	1440	0.12
10	A	1500	1435	7.11
11	A	1417	1355	0.01
12	A	1360	1301	0.18
13	A	1317	1260	0.28
14	A	1283	1227	0.02
15	A	1102	1054	0.91
16	A	1090	1043	0.66
17	A	1030	985	0.01
18	A	1018	974	1.34
19	A	855	817	1.45
20	A	799	764	0.83
21	A	543	519	0.37
22	A	343	328	0.01
23	A	216	207	0.02
24	A	203	194	0.01
25	A	49	47	0.00
26	B	3140	3004	19.20
27	B	3127	2991	69.80
28	B	3121	2985	6.61
29	B	3093	2959	5.42
30	B	3046	2913	51.19
31	B	3044	2912	70.87
32	B	1512	1446	7.57
33	B	1501	1436	8.98
34	B	1494	1429	1.44
35	B	1451	1388	3.80
36	B	1417	1355	7.06
37	B	1343	1285	5.58
38	B	1300	1243	0.13
39	B	1186	1134	0.04
40	B	1106	1057	7.80
41	B	1052	1006	2.92
42	B	917	878	7.82
43	B	829	793	4.55
44	B	763	730	39.73
45	B	574	549	4.50
46	B	365	349	1.49
47	B	236	226	0.05
48	B	65	62	0.08

Unscaled Zero Point Vibrational Energy (zpe) 36605.9 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 35013.6 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/6-311G**

A	B	C
0.25736	0.05362	0.05086

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.665	0.851
C2	-0.005	-0.665	0.851
C3	-0.005	1.587	-0.335
C4	0.005	-1.587	-0.335
C5	-1.264	2.459	-0.371
C6	1.264	-2.459	-0.371
H7	0.000	1.170	1.816
H8	-0.000	-1.170	1.816
H9	0.082	1.027	-1.269
H10	-0.082	-1.027	-1.269
H11	0.876	2.237	-0.278
H12	-0.876	-2.237	-0.278
H13	-1.233	3.161	-1.208
H14	-2.160	1.841	-0.476
H15	-1.365	3.038	0.551
H16	1.233	-3.161	-1.208
H17	2.160	-1.841	-0.476
H18	1.365	-3.038	0.551

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3307	1.5021	2.5457	2.5140	3.5834	1.0898	2.0743	2.1521	2.7140	2.1226	3.2365	3.4643	2.7975	2.7564	4.5158	3.5617	3.9572
C2	1.3307		2.5457	1.5021	3.5834	2.5140	2.0743	1.0898	2.7140	2.1521	3.2365	2.1226	4.5158	3.5617	3.9572	3.4643	2.7975	2.7564
C3	1.5021	2.5457		3.1743	1.5325	4.2404	2.1916	3.4977	1.0929	2.7768	1.0962	3.9228	2.1794	2.1748	2.1778	4.9843	4.0566	4.9048
C4	2.5457	1.5021	3.1743		4.2404	1.5325	3.4977	2.1916	2.7768	1.0929	3.9228	1.0962	4.9843	4.0566	4.9048	2.1794	2.1748	2.1778
C5	2.5140	3.5834	1.5325	4.2404		5.5297	2.8364	4.4222	2.1613	3.7885	2.1543	4.7128	1.0931	1.0930	1.0939	6.2069	5.4977	6.1632
C6	3.5834	2.5140	4.2404	1.5325	5.5297		4.4222	2.8364	3.7885	2.1613	4.7128	2.1543	6.2069	5.4977	6.1632	1.0931	1.0930	1.0939
H7	1.0898	2.0743	2.1916	3.4977	2.8364	4.4222		2.3409	3.0903	3.7890	2.5086	4.0948	3.8253	3.2200	2.6372	5.4252	4.3572	4.6021
H8	2.0743	1.0898	3.4977	2.1916	4.4222	2.8364	2.3409		3.7890	3.0903	4.0948	2.5086	5.4252	4.3572	4.6021	3.8253	3.2200	2.6372
H9	2.1521	2.7140	1.0929	2.7768	2.1613	3.7885	3.0903	3.7890		2.0599	1.7544	3.5431	2.5083	2.5141	3.0750	4.3438	3.6290	4.6351
H10	2.7140	2.1521	2.7768	1.0929	3.7885	2.1613	3.7890	3.0903	2.0599		3.5431	1.7544	4.3438	3.6290	4.6351	2.5083	2.5141	3.0750
H11	2.1226	3.2365	1.0962	3.9228	2.1543	4.7128	2.5086	4.0948	1.7544	3.5431		4.8053	2.4838	3.0684	2.5208	5.4896	4.2797	5.3626
H12	3.2365	2.1226	3.9228	1.0962	4.7128	2.1543	4.0948	2.5086	3.5431	1.7544	4.8053		5.4896	4.2797	5.3626	2.4838	3.0684	2.5208
H13	3.4643	4.5158	2.1794	4.9843	1.0931	6.2069	3.8253	5.4252	2.5083	4.3438	2.4838	5.4896		1.7719	1.7682	6.7869	6.0888	6.9487
H14	2.7975	3.5617	2.1748	4.0566	1.0930	5.4977	3.2200	4.3572	2.5141	3.6290	3.0684	4.2797	1.7719		1.7662	6.0888	5.6760	6.1063
H15	2.7564	3.9572	2.1778	4.9048	1.0939	6.1632	2.6372	4.6021	3.0750	4.6351	2.5208	5.3626	1.7682	1.7662		6.9487	6.1063	6.6620
H16	4.5158	3.4643	4.9843	2.1794	6.2069	1.0931	5.4252	3.8253	4.3438	2.5083	5.4896	2.4838	6.7869	6.0888	6.9487		1.7719	1.7682
H17	3.5617	2.7975	4.0566	2.1748	5.4977	1.0930	4.3572	3.2200	3.6290	2.5141	4.2797	3.0684	6.0888	5.6760	6.1063	1.7719		1.7662
H18	3.9572	2.7564	4.9048	2.1778	6.1632	1.0939	4.6021	2.6372	4.6351	3.0750	5.3626	2.5208	6.9487	6.1063	6.6620	1.7682	1.7662

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	127.851	C1	C2	H8	117.610
C1	C3	C5	111.875	C1	C3	H9	111.082
C1	C3	H11	108.541	C2	C1	C3	127.851
C2	C1	H7	117.610	C2	C4	C6	111.875
C2	C4	H10	111.082	C2	C4	H12	108.541
C3	C1	H7	114.529	C3	C5	H13	111.109
C3	C5	H14	110.749	C3	C5	H15	110.931
C4	C2	H8	114.529	C4	C6	H16	111.109
C4	C6	H17	110.749	C4	C6	H18	110.931
C5	C3	H9	109.688	C5	C3	H11	108.946
C6	C4	H10	109.688	C6	C4	H12	108.946
H9	C3	H11	106.535	H10	C4	H12	106.535
H13	C5	H14	108.290	H13	C5	H15	107.900
H14	C5	H15	107.732	H16	C6	H17	108.290
H16	C6	H18	107.900	H17	C6	H18	107.732

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.132
2	C	-0.132
3	C	-0.256
4	C	-0.256
5	C	-0.316
6	C	-0.316
7	H	0.108
8	H	0.108
9	H	0.119
10	H	0.119
11	H	0.128
12	H	0.128
13	H	0.116
14	H	0.119
15	H	0.113
16	H	0.116
17	H	0.119
18	H	0.113

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	-0.232	0.232
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.884	0.430	0.000
y	0.430	-38.319	0.000
z	0.000	0.000	-39.127

Traceless
	x	y	z
x	-3.162	0.430	0.000
y	0.430	2.187	0.000
z	0.000	0.000	0.975

Polar
3z²-r²	1.949
x²-y²	-3.566
xy	0.430
xz	0.000
yz	0.000

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

	x	y	z
x	8.642	-1.062	0.000
y	-1.062	13.174	0.000
z	0.000	0.000	9.358

<r²> (average value of r²) Å²

<r²>	246.616
(<r²>)^1/2	15.704

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

using model chemistry: wB97X-D/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 ((Z)-hex-3-ene)

using model chemistry: wB97X-D/6-311G**

States and conformations

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