CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-235.694743
Energy at 298.15K	-235.706864
HF Energy	-235.694743
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3086	3025	84.42
2	A	3069	3009	0.49
3	A	3062	3002	86.73
4	A	3035	2976	3.09
5	A	2987	2929	1.42
6	A	2967	2909	5.65
7	A	1701	1667	0.90
8	A	1513	1483	6.02
9	A	1500	1471	3.14
10	A	1493	1464	0.01
11	A	1404	1377	0.24
12	A	1335	1309	0.71
13	A	1293	1268	0.02
14	A	1264	1239	0.12
15	A	1075	1054	0.97
16	A	1064	1043	0.81
17	A	997	978	0.05
18	A	975	956	0.88
19	A	837	820	1.57
20	A	773	758	0.53
21	A	510	500	0.41
22	A	310	303	0.01
23	A	206	202	0.00
24	A	190	187	0.03
25	A	37	37	0.01
26	B	3069	3009	102.18
27	B	3063	3003	3.07
28	B	3057	2997	5.69
29	B	3024	2965	8.81
30	B	2987	2928	90.71
31	B	2965	2907	65.22
32	B	1509	1479	2.14
33	B	1500	1470	6.83
34	B	1478	1449	0.68
35	B	1430	1402	3.80
36	B	1401	1374	2.00
37	B	1317	1291	16.51
38	B	1278	1253	0.37
39	B	1166	1143	0.23
40	B	1084	1063	5.24
41	B	1018	998	4.04
42	B	901	883	7.17
43	B	805	790	4.47
44	B	741	727	28.06
45	B	556	546	5.77
46	B	357	350	1.02
47	B	238	233	0.03
48	B	24	24	0.09

Unscaled Zero Point Vibrational Energy (zpe) 35825.4 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 35123.2 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 B97D3/6-31G*

A	B	C
0.27526	0.05079	0.04840

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.673	0.871
C2	-0.008	-0.673	0.871
C3	-0.008	1.597	-0.320
C4	0.008	-1.597	-0.320
C5	-1.310	2.419	-0.399
C6	1.310	-2.419	-0.399
H7	-0.000	1.181	1.842
H8	0.000	-1.181	1.842
H9	0.131	1.037	-1.256
H10	-0.131	-1.037	-1.256
H11	0.847	2.293	-0.246
H12	-0.847	-2.293	-0.246
H13	-1.284	3.123	-1.244
H14	-2.178	1.757	-0.527
H15	-1.466	3.000	0.522
H16	1.284	-3.123	-1.244
H17	2.178	-1.757	-0.527
H18	1.466	-3.000	0.522

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3452	1.5071	2.5626	2.5294	3.5869	1.0962	2.0925	2.1609	2.7318	2.1388	3.2814	3.4853	2.8120	2.7770	4.5290	3.5451	3.9673
C2	1.3452		2.5626	1.5071	3.5869	2.5294	2.0925	1.0962	2.7318	2.1609	3.2814	2.1388	4.5290	3.5451	3.9673	3.4853	2.8120	2.7770
C3	1.5071	2.5626		3.1935	1.5421	4.2268	2.2013	3.5196	1.0995	2.7976	1.1044	3.9795	2.1943	2.1867	2.1923	4.9801	4.0083	4.9003
C4	2.5626	1.5071	3.1935		4.2268	1.5421	3.5196	2.2013	2.7976	1.0995	3.9795	1.1044	4.9801	4.0083	4.9003	2.1943	2.1867	2.1923
C5	2.5294	3.5869	1.5421	4.2268		5.5013	2.8760	4.4382	2.1727	3.7500	2.1659	4.7365	1.1004	1.0996	1.1007	6.1771	5.4423	6.1581
C6	3.5869	2.5294	4.2268	1.5421	5.5013		4.4382	2.8760	3.7500	2.1727	4.7365	2.1659	6.1771	5.4423	6.1581	1.1004	1.0996	1.1007
H7	1.0962	2.0925	2.2013	3.5196	2.8760	4.4382		2.3617	3.1038	3.8119	2.5121	4.1399	3.8660	3.2692	2.6836	5.4498	4.3575	4.6233
H8	2.0925	1.0962	3.5196	2.2013	4.4382	2.8760	2.3617		3.8119	3.1038	4.1399	2.5121	5.4498	4.3575	4.6233	3.8660	3.2692	2.6836
H9	2.1609	2.7318	1.0995	2.7976	2.1727	3.7500	3.1038	3.8119		2.0902	1.7633	3.6141	2.5214	2.5269	3.0932	4.3168	3.5390	4.6087
H10	2.7318	2.1609	2.7976	1.0995	3.7500	2.1727	3.8119	3.1038	2.0902		3.6141	1.7633	4.3168	3.5390	4.6087	2.5214	2.5269	3.0932
H11	2.1388	3.2814	1.1044	3.9795	2.1659	4.7365	2.5121	4.1399	1.7633	3.6141		4.8879	2.4957	3.0853	2.5377	5.5245	4.2718	5.3840
H12	3.2814	2.1388	3.9795	1.1044	4.7365	2.1659	4.1399	2.5121	3.6141	1.7633	4.8879		5.5245	4.2718	5.3840	2.4957	3.0853	2.5377
H13	3.4853	4.5290	2.1943	4.9801	1.1004	6.1771	3.8660	5.4498	2.5214	4.3168	2.4957	5.5245		1.7839	1.7798	6.7539	6.0264	6.9414
H14	2.8120	3.5451	2.1867	4.0083	1.0996	5.4423	3.2692	4.3575	2.5269	3.5390	3.0853	4.2718	1.7839		1.7761	6.0264	5.5970	6.0838
H15	2.7770	3.9673	2.1923	4.9003	1.1007	6.1581	2.6836	4.6233	3.0932	4.6087	2.5377	5.3840	1.7798	1.7761		6.9414	6.0838	6.6788
H16	4.5290	3.4853	4.9801	2.1943	6.1771	1.1004	5.4498	3.8660	4.3168	2.5214	5.5245	2.4957	6.7539	6.0264	6.9414		1.7839	1.7798
H17	3.5451	2.8120	4.0083	2.1867	5.4423	1.0996	4.3575	3.2692	3.5390	2.5269	4.2718	3.0853	6.0264	5.5970	6.0838	1.7839		1.7761
H18	3.9673	2.7770	4.9003	2.1923	6.1581	1.1007	4.6233	2.6836	4.6087	3.0932	5.3840	2.5377	6.9414	6.0838	6.6788	1.7798	1.7761

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	128.004	C1	C2	H8	117.781
C1	C3	C5	112.120	C1	C3	H9	110.896
C1	C3	H11	108.817	C2	C1	C3	128.004
C2	C1	H7	117.781	C2	C4	C6	112.120
C2	C4	H10	110.896	C2	C4	H12	108.817
C3	C1	H7	114.203	C3	C5	H13	111.141
C3	C5	H14	110.703	C3	C5	H15	111.047
C4	C2	H8	114.203	C4	C6	H16	111.141
C4	C6	H17	110.703	C4	C6	H18	111.047
C5	C3	H9	109.595	C5	C3	H11	108.803
C6	C4	H10	109.595	C6	C4	H12	108.803
H9	C3	H11	106.423	H10	C4	H12	106.423
H13	C5	H14	108.270	H13	C5	H15	107.874
H14	C5	H15	107.671	H16	C6	H17	108.270
H16	C6	H18	107.874	H17	C6	H18	107.671

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.102
2	C	-0.102
3	C	-0.307
4	C	-0.307
5	C	-0.451
6	C	-0.451
7	H	0.120
8	H	0.120
9	H	0.145
10	H	0.145
11	H	0.146
12	H	0.146
13	H	0.146
14	H	0.155
15	H	0.148
16	H	0.146
17	H	0.155
18	H	0.148

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	-0.201	0.201
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.978	0.442	0.000
y	0.442	-38.045	0.000
z	0.000	0.000	-38.661

Traceless
	x	y	z
x	-2.625	0.442	0.000
y	0.442	1.775	0.000
z	0.000	0.000	0.850

Polar
3z²-r²	1.700
x²-y²	-2.933
xy	0.442
xz	0.000
yz	0.000

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

	x	y	z
x	7.758	-1.011	0.000
y	-1.011	13.064	0.000
z	0.000	0.000	8.937

<r²> (average value of r²) Å²

<r²>	255.508
(<r²>)^1/2	15.985

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

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

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