CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-235.902390
Energy at 298.15K	-235.914733
HF Energy	-235.902390
Nuclear repulsion energy	230.214474

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	3020	73.22
2	A	3097	2993	12.32
3	A	3092	2988	84.79
4	A	3072	2968	0.05
5	A	3028	2926	0.44
6	A	3008	2907	4.36
7	A	1727	1669	0.88
8	A	1527	1475	11.80
9	A	1516	1465	4.68
10	A	1507	1457	0.15
11	A	1424	1376	0.15
12	A	1357	1312	0.16
13	A	1316	1272	0.05
14	A	1287	1244	0.22
15	A	1096	1059	0.64
16	A	1082	1046	1.10
17	A	1018	984	0.00
18	A	1002	968	1.12
19	A	846	818	1.39
20	A	786	759	0.61
21	A	517	499	0.23
22	A	305	294	0.00
23	A	207	200	0.00
24	A	200	193	0.03
25	A	60	58	0.02
26	B	3101	2997	51.56
27	B	3095	2991	62.44
28	B	3088	2984	1.04
29	B	3058	2955	7.04
30	B	3028	2926	84.99
31	B	3007	2906	58.33
32	B	1524	1473	4.44
33	B	1516	1465	10.09
34	B	1498	1447	2.18
35	B	1451	1402	5.11
36	B	1422	1374	4.07
37	B	1340	1295	10.39
38	B	1300	1257	0.25
39	B	1183	1143	0.23
40	B	1101	1064	6.77
41	B	1032	997	3.49
42	B	913	883	7.30
43	B	818	790	5.49
44	B	753	728	36.58
45	B	568	549	5.50
46	B	364	351	1.15
47	B	240	231	0.05
48	B	53	51	0.09

Unscaled Zero Point Vibrational Energy (zpe) 36326.7 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 35102.5 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/6-311G*

A	B	C
0.29045	0.04976	0.04747

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.668	0.847
C2	-0.004	-0.668	0.847
C3	-0.004	1.601	-0.333
C4	0.004	-1.601	-0.333
C5	-1.258	2.490	-0.370
C6	1.258	-2.490	-0.370
H7	0.002	1.167	1.817
H8	-0.002	-1.167	1.817
H9	0.081	1.050	-1.273
H10	-0.081	-1.050	-1.273
H11	0.882	2.247	-0.279
H12	-0.882	-2.247	-0.279
H13	-1.220	3.194	-1.206
H14	-2.164	1.888	-0.476
H15	-1.358	3.075	0.550
H16	1.220	-3.194	-1.206
H17	2.164	-1.888	-0.476
H18	1.358	-3.075	0.550

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3353	1.5046	2.5574	2.5292	3.6090	1.0906	2.0749	2.1551	2.7293	2.1290	3.2479	3.4781	2.8180	2.7821	4.5393	3.5978	3.9911
C2	1.3353		2.5574	1.5046	3.6090	2.5292	2.0749	1.0906	2.7293	2.1551	3.2479	2.1290	4.5393	3.5978	3.9911	3.4781	2.8180	2.7821
C3	1.5046	2.5574		3.2029	1.5372	4.2823	2.1929	3.5047	1.0931	2.8139	1.0981	3.9477	2.1855	2.1832	2.1867	5.0256	4.1107	4.9502
C4	2.5574	1.5046	3.2029		4.2823	1.5372	3.5047	2.1929	2.8139	1.0931	3.9477	1.0981	5.0256	4.1107	4.9502	2.1855	2.1832	2.1867
C5	2.5292	3.6090	1.5372	4.2823		5.5802	2.8494	4.4423	2.1639	3.8384	2.1559	4.7532	1.0938	1.0933	1.0943	6.2570	5.5579	6.2180
C6	3.6090	2.5292	4.2823	1.5372	5.5802		4.4423	2.8494	3.8384	2.1639	4.7532	2.1559	6.2570	5.5579	6.2180	1.0938	1.0933	1.0943
H7	1.0906	2.0749	2.1929	3.5047	2.8494	4.4423		2.3336	3.0924	3.8030	2.5166	4.1020	3.8393	3.2350	2.6636	5.4442	4.3889	4.6303
H8	2.0749	1.0906	3.5047	2.1929	4.4423	2.8494	2.3336		3.8030	3.0924	4.1020	2.5166	5.4442	4.3889	4.6303	3.8393	3.2350	2.6636
H9	2.1551	2.7293	1.0931	2.8139	2.1639	3.8384	3.0924	3.8030		2.1057	1.7502	3.5754	2.5085	2.5251	3.0809	4.3944	3.6885	4.6869
H10	2.7293	2.1551	2.8139	1.0931	3.8384	2.1639	3.8030	3.0924	2.1057		3.5754	1.7502	4.3944	3.6885	4.6869	2.5085	2.5251	3.0809
H11	2.1290	3.2479	1.0981	3.9477	2.1559	4.7532	2.5166	4.1020	1.7502	3.5754		4.8281	2.4849	3.0737	2.5276	5.5298	4.3335	5.4073
H12	3.2479	2.1290	3.9477	1.0981	4.7532	2.1559	4.1020	2.5166	3.5754	1.7502	4.8281		5.5298	4.3335	5.4073	2.4849	3.0737	2.5276
H13	3.4781	4.5393	2.1855	5.0256	1.0938	6.2570	3.8393	5.4442	2.5085	4.3944	2.4849	5.5298		1.7696	1.7655	6.8377	6.1488	7.0020
H14	2.8180	3.5978	2.1832	4.1107	1.0933	5.5579	3.2350	4.3889	2.5251	3.6885	3.0737	4.3335	1.7696		1.7640	6.1488	5.7436	6.1714
H15	2.7821	3.9911	2.1867	4.9502	1.0943	6.2180	2.6636	4.6303	3.0809	4.6869	2.5276	5.4073	1.7655	1.7640		7.0020	6.1714	6.7232
H16	4.5393	3.4781	5.0256	2.1855	6.2570	1.0938	5.4442	3.8393	4.3944	2.5085	5.5298	2.4849	6.8377	6.1488	7.0020		1.7696	1.7655
H17	3.5978	2.8180	4.1107	2.1832	5.5579	1.0933	4.3889	3.2350	3.6885	2.5251	4.3335	3.0737	6.1488	5.7436	6.1714	1.7696		1.7640
H18	3.9911	2.7821	4.9502	2.1867	6.2180	1.0943	4.6303	2.6636	4.6869	3.0809	5.4073	2.5276	7.0020	6.1714	6.7232	1.7655	1.7640

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	128.359	C1	C2	H8	117.238
C1	C3	C5	112.497	C1	C3	H9	111.129
C1	C3	H11	108.765	C2	C1	C3	128.359
C2	C1	H7	117.238	C2	C4	C6	112.497
C2	C4	H10	111.129	C2	C4	H12	108.765
C3	C1	H7	114.395	C3	C5	H13	111.216
C3	C5	H14	111.068	C3	C5	H15	111.286
C4	C2	H8	114.395	C4	C6	H16	111.216
C4	C6	H17	111.068	C4	C6	H18	111.286
C5	C3	H9	109.548	C5	C3	H11	108.637
C6	C4	H10	109.548	C6	C4	H12	108.637
H9	C3	H11	106.024	H10	C4	H12	106.024
H13	C5	H14	108.021	H13	C5	H15	107.586
H14	C5	H15	107.491	H16	C6	H17	108.021
H16	C6	H18	107.586	H17	C6	H18	107.491

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.162
2	C	-0.162
3	C	-0.441
4	C	-0.441
5	C	-0.608
6	C	-0.608
7	H	0.180
8	H	0.180
9	H	0.206
10	H	0.206
11	H	0.210
12	H	0.210
13	H	0.204
14	H	0.210
15	H	0.202
16	H	0.204
17	H	0.210
18	H	0.202

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	-0.215	0.215
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.355	0.683	0.000
y	0.683	-39.185	0.000
z	0.000	0.000	-39.544

Traceless
	x	y	z
x	-2.991	0.683	0.000
y	0.683	1.765	0.000
z	0.000	0.000	1.226

Polar
3z²-r²	2.452
x²-y²	-3.170
xy	0.683
xz	0.000
yz	0.000

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

	x	y	z
x	8.464	-1.069	0.000
y	-1.069	13.581	0.000
z	0.000	0.000	9.297

<r²> (average value of r²) Å²

<r²>	259.356
(<r²>)^1/2	16.105

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

using model chemistry: B3LYP/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: B3LYP/6-311G*

States and conformations

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