CCCBDB calculation results Page

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

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-233.024999
Energy at 298.15K	-233.036955
HF Energy	-233.024999
Nuclear repulsion energy	227.860528

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 B3LYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3484	3109	1.36
2	A	3480	3105	4.07
3	A	3449	3078	3.73
4	A	3434	3065	1.03
5	A	3331	2972	1.31
6	A	3311	2955	0.08
7	A	1871	1670	0.40
8	A	1697	1514	4.23
9	A	1688	1506	1.87
10	A	1667	1487	0.10
11	A	1574	1405	0.33
12	A	1477	1318	1.48
13	A	1399	1249	0.02
14	A	1365	1218	0.03
15	A	1179	1052	2.09
16	A	1154	1030	1.38
17	A	1099	981	0.14
18	A	1074	958	0.41
19	A	908	810	3.12
20	A	841	751	0.95
21	A	531	474	0.64
22	A	302	269	0.00
23	A	206	184	0.05
24	A	198	176	0.02
25	A	53	48	0.00
26	B	3484	3109	4.37
27	B	3480	3105	0.88
28	B	3444	3074	0.35
29	B	3413	3045	12.62
30	B	3329	2971	5.02
31	B	3311	2955	5.58
32	B	1695	1513	1.27
33	B	1688	1506	4.52
34	B	1658	1479	1.42
35	B	1576	1406	0.21
36	B	1553	1386	2.08
37	B	1447	1291	25.32
38	B	1393	1243	0.22
39	B	1265	1129	0.42
40	B	1183	1056	3.87
41	B	1114	994	0.27
42	B	985	879	3.69
43	B	877	783	5.67
44	B	791	706	15.50
45	B	588	525	6.25
46	B	372	332	1.14
47	B	225	200	0.03
48	B	42	38	0.06

Unscaled Zero Point Vibrational Energy (zpe) 39840.1 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 35553.3 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 B3LYP/STO-3G

A	B	C
0.27732	0.04927	0.04683

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.671	0.879
C2	-0.002	-0.671	0.879
C3	-0.002	1.605	-0.340
C4	0.002	-1.605	-0.340
C5	-1.284	2.497	-0.387
C6	1.284	-2.497	-0.387
H7	-0.002	1.192	1.848
H8	0.002	-1.192	1.848
H9	0.073	1.025	-1.273
H10	-0.073	-1.025	-1.273
H11	0.884	2.265	-0.289
H12	-0.884	-2.265	-0.289
H13	-1.242	3.181	-1.249
H14	-2.187	1.875	-0.479
H15	-1.370	3.100	0.530
H16	1.242	-3.181	-1.249
H17	2.187	-1.875	-0.479
H18	1.370	-3.100	0.530

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3418	1.5350	2.5813	2.5673	3.6442	1.1005	2.1001	2.1817	2.7405	2.1639	3.2816	3.5180	2.8435	2.8117	4.5717	3.6190	4.0263
C2	1.3418		2.5813	1.5350	3.6442	2.5673	2.1001	1.1005	2.7405	2.1817	3.2816	2.1639	4.5717	3.6190	4.0263	3.5180	2.8435	2.8117
C3	1.5350	2.5813		3.2097	1.5620	4.2992	2.2259	3.5508	1.1019	2.7911	1.1065	3.9692	2.2019	2.2055	2.2050	5.0279	4.1139	4.9774
C4	2.5813	1.5350	3.2097		4.2992	1.5620	3.5508	2.2259	2.7911	1.1019	3.9692	1.1065	5.0279	4.1139	4.9774	2.2019	2.2055	2.2050
C5	2.5673	3.6442	1.5620	4.2992		5.6155	2.8879	4.5010	2.1897	3.8279	2.1824	4.7797	1.1010	1.1005	1.1007	6.2740	5.5831	6.2619
C6	3.6442	2.5673	4.2992	1.5620	5.6155		4.5010	2.8879	3.8279	2.1897	4.7797	2.1824	6.2740	5.5831	6.2619	1.1010	1.1005	1.1007
H7	1.1005	2.1001	2.2259	3.5508	2.8879	4.5010		2.3844	3.1263	3.8288	2.5502	4.1590	3.8839	3.2639	2.6923	5.5012	4.4286	4.6948
H8	2.1001	1.1005	3.5508	2.2259	4.5010	2.8879	2.3844		3.8288	3.1263	4.1590	2.5502	5.5012	4.4286	4.6948	3.8839	3.2639	2.6923
H9	2.1817	2.7405	1.1019	2.7911	2.1897	3.8279	3.1263	3.8288		2.0543	1.7787	3.5643	2.5261	2.5423	3.1051	4.3649	3.6753	4.6845
H10	2.7405	2.1817	2.7911	1.1019	3.8279	2.1897	3.8288	3.1263	2.0543		3.5643	1.7787	4.3649	3.6753	4.6845	2.5261	2.5423	3.1051
H11	2.1639	3.2816	1.1065	3.9692	2.1824	4.7797	2.5502	4.1590	1.7787	3.5643		4.8626	2.5065	3.1015	2.5400	5.5412	4.3443	5.4486
H12	3.2816	2.1639	3.9692	1.1065	4.7797	2.1824	4.1590	2.5502	3.5643	1.7787	4.8626		5.5412	4.3443	5.4486	2.5065	3.1015	2.5400
H13	3.5180	4.5717	2.2019	5.0279	1.1010	6.2740	3.8839	5.5012	2.5261	4.3649	2.5065	5.5412		1.7861	1.7855	6.8297	6.1577	7.0312
H14	2.8435	3.6190	2.2055	4.1139	1.1005	5.5831	3.2639	4.4286	2.5423	3.6753	3.1015	4.3443	1.7861		1.7843	6.1577	5.7616	6.1986
H15	2.8117	4.0263	2.2050	4.9774	1.1007	6.2619	2.6923	4.6948	3.1051	4.6845	2.5400	5.4486	1.7855	1.7843		7.0312	6.1986	6.7785
H16	4.5717	3.5180	5.0279	2.2019	6.2740	1.1010	5.5012	3.8839	4.3649	2.5261	5.5412	2.5065	6.8297	6.1577	7.0312		1.7861	1.7855
H17	3.6190	2.8435	4.1139	2.2055	5.5831	1.1005	4.4286	3.2639	3.6753	2.5423	4.3443	3.1015	6.1577	5.7616	6.1986	1.7861		1.7843
H18	4.0263	2.8117	4.9774	2.2050	6.2619	1.1007	4.6948	2.6923	4.6845	3.1051	5.4486	2.5400	7.0312	6.1986	6.7785	1.7855	1.7843

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	127.478	C1	C2	H8	118.273
C1	C3	C5	111.985	C1	C3	H9	110.591
C1	C3	H11	108.931	C2	C1	C3	127.478
C2	C1	H7	118.273	C2	C4	C6	111.985
C2	C4	H10	110.591	C2	C4	H12	108.931
C3	C1	H7	114.245	C3	C5	H13	110.356
C3	C5	H14	110.665	C3	C5	H15	110.614
C4	C2	H8	114.245	C4	C6	H16	110.356
C4	C6	H17	110.665	C4	C6	H18	110.614
C5	C3	H9	109.358	C5	C3	H11	108.536
C6	C4	H10	109.358	C6	C4	H12	108.536
H9	C3	H11	107.304	H10	C4	H12	107.304
H13	C5	H14	108.446	H13	C5	H15	108.379
H14	C5	H15	108.304	H16	C6	H17	108.446
H16	C6	H18	108.379	H17	C6	H18	108.304

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.083
2	C	-0.083
3	C	-0.135
4	C	-0.135
5	C	-0.215
6	C	-0.215
7	H	0.067
8	H	0.067
9	H	0.073
10	H	0.073
11	H	0.074
12	H	0.074
13	H	0.073
14	H	0.074
15	H	0.072
16	H	0.073
17	H	0.074
18	H	0.072

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	-0.197	0.197
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.959	0.209	0.000
y	0.209	-35.801	0.000
z	0.000	0.000	-36.454

Traceless
	x	y	z
x	-1.831	0.209	0.000
y	0.209	1.405	0.000
z	0.000	0.000	0.426

Polar
3z²-r²	0.852
x²-y²	-2.158
xy	0.209
xz	0.000
yz	0.000

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

	x	y	z
x	3.714	-0.455	0.000
y	-0.455	7.412	0.000
z	0.000	0.000	4.705

<r²> (average value of r²) Å²

<r²>	260.349
(<r²>)^1/2	16.135

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

using model chemistry: B3LYP/STO-3G

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: B3LYP/STO-3G

States and conformations

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