CCCBDB calculation results Page

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

Energy calculated at M06-2X/3-21G

	hartrees
Energy at 0K	-234.438943
Energy at 298.15K	-234.451690
HF Energy	-234.438943
Nuclear repulsion energy	235.239900

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 M06-2X/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3043	53.87
2	A	3167	3036	6.28
3	A	3155	3025	2.94
4	A	3131	3002	2.68
5	A	3085	2958	3.72
6	A	3068	2942	2.30
7	A	1748	1676	0.24
8	A	1584	1519	8.58
9	A	1575	1510	0.19
10	A	1569	1504	7.07
11	A	1469	1408	0.42
12	A	1377	1321	0.00
13	A	1332	1277	0.55
14	A	1303	1249	0.11
15	A	1128	1081	4.13
16	A	1113	1067	0.20
17	A	1044	1001	1.84
18	A	1011	969	0.25
19	A	868	833	2.61
20	A	819	785	0.51
21	A	571	548	1.12
22	A	349	335	0.01
23	A	266	255	0.00
24	A	202	193	0.06
25	A	72	69	0.00
26	B	3173	3042	3.95
27	B	3156	3025	57.59
28	B	3142	3012	0.23
29	B	3119	2990	3.00
30	B	3085	2957	35.33
31	B	3066	2940	24.91
32	B	1577	1512	10.49
33	B	1569	1504	8.23
34	B	1547	1483	4.90
35	B	1476	1416	13.67
36	B	1449	1390	1.43
37	B	1370	1314	0.74
38	B	1338	1283	0.18
39	B	1206	1156	0.65
40	B	1127	1081	13.53
41	B	1041	998	2.50
42	B	927	888	2.79
43	B	854	819	7.33
44	B	771	739	45.99
45	B	588	564	4.83
46	B	357	342	2.59
47	B	281	269	0.04
48	B	86	83	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37241.5 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 35703.4 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 M06-2X/3-21G

A	B	C
0.20809	0.06224	0.05788

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

Geometric Data calculated at M06-2X/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.666	1.021
C2	-0.011	-0.666	1.021
C3	-0.011	1.530	-0.224
C4	0.011	-1.530	-0.224
C5	-1.467	1.902	-0.599
C6	1.467	-1.902	-0.599
H7	0.002	1.200	1.969
H8	-0.002	-1.200	1.969
H9	0.463	1.006	-1.061
H10	-0.463	-1.006	-1.061
H11	0.564	2.445	-0.045
H12	-0.564	-2.445	-0.045
H13	-1.493	2.552	-1.479
H14	-2.038	0.994	-0.812
H15	-1.953	2.422	0.233
H16	1.493	-2.552	-1.479
H17	2.038	-0.994	-0.812
H18	1.953	-2.422	0.233

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3327	1.5152	2.5243	2.5169	3.3676	1.0877	2.0933	2.1576	2.7125	2.1464	3.3389	3.4740	2.7686	2.7492	4.3364	3.1975	3.7319
C2	1.3327		2.5243	1.5152	3.3676	2.5169	2.0933	1.0877	2.7125	2.1576	3.3389	2.1464	4.3364	3.1975	3.7319	3.4740	2.7686	2.7492
C3	1.5152	2.5243		3.0594	1.5487	3.7553	2.2171	3.5014	1.0951	2.7087	1.0958	4.0172	2.1948	2.1776	2.1851	4.5272	3.3031	4.4359
C4	2.5243	1.5152	3.0594		3.7553	1.5487	3.5014	2.2171	2.7087	1.0951	4.0172	1.0958	4.5272	3.3031	4.4359	2.1948	2.1776	2.1851
C5	2.5169	3.3676	1.5487	3.7553		4.8041	3.0399	4.2853	2.1770	3.1115	2.1736	4.4747	1.0945	1.0944	1.0944	5.4196	4.5512	5.5749
C6	3.3676	2.5169	3.7553	1.5487	4.8041		4.2853	3.0399	3.1115	2.1770	4.4747	2.1736	5.4196	4.5512	5.5749	1.0945	1.0944	1.0944
H7	1.0877	2.0933	2.2171	3.5014	3.0399	4.2853		2.4005	3.0707	3.7768	2.4332	4.2029	3.9937	3.4548	2.8852	5.3094	4.0854	4.4650
H8	2.0933	1.0877	3.5014	2.2171	4.2853	3.0399	2.4005		3.7768	3.0707	4.2029	2.4332	5.3094	4.0854	4.4650	3.9937	3.4548	2.8852
H9	2.1576	2.7125	1.0951	2.7087	2.1770	3.1115	3.0707	3.7768		2.2154	1.7644	3.7417	2.5274	2.5132	3.0842	3.7277	2.5578	3.9554
H10	2.7125	2.1576	2.7087	1.0951	3.1115	2.1770	3.7768	3.0707	2.2154		3.7417	1.7644	3.7277	2.5578	3.9554	2.5274	2.5132	3.0842
H11	2.1464	3.3389	1.0958	4.0172	2.1736	4.4747	2.4332	4.2029	1.7644	3.7417		5.0189	2.5098	3.0766	2.5320	5.2811	3.8192	5.0688
H12	3.3389	2.1464	4.0172	1.0958	4.4747	2.1736	4.2029	2.4332	3.7417	1.7644	5.0189		5.2811	3.8192	5.0688	2.5098	3.0766	2.5320
H13	3.4740	4.3364	2.1948	4.5272	1.0945	5.4196	3.9937	5.3094	2.5274	3.7277	2.5098	5.2811		1.7806	1.7779	5.9126	5.0478	6.2879
H14	2.7686	3.1975	2.1776	3.3031	1.0944	4.5512	3.4548	4.0854	2.5132	2.5578	3.0766	3.8192	1.7806		1.7717	5.0478	4.5344	5.3554
H15	2.7492	3.7319	2.1851	4.4359	1.0944	5.5749	2.8852	4.4650	3.0842	3.9554	2.5320	5.0688	1.7779	1.7717		6.2879	5.3554	6.2216
H16	4.3364	3.4740	4.5272	2.1948	5.4196	1.0945	5.3094	3.9937	3.7277	2.5274	5.2811	2.5098	5.9126	5.0478	6.2879		1.7806	1.7779
H17	3.1975	2.7686	3.3031	2.1776	4.5512	1.0944	4.0854	3.4548	2.5578	2.5132	3.8192	3.0766	5.0478	4.5344	5.3554	1.7806		1.7717
H18	3.7319	2.7492	4.4359	2.1851	5.5749	1.0944	4.4650	2.8852	3.9554	3.0842	5.0688	2.5320	6.2879	5.3554	6.2216	1.7779	1.7717

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	124.717	C1	C2	H8	119.390
C1	C3	C5	110.462	C1	C3	H9	110.464
C1	C3	H11	109.542	C2	C1	C3	124.717
C2	C1	H7	119.390	C2	C4	C6	110.462
C2	C4	H10	110.464	C2	C4	H12	109.542
C3	C1	H7	115.841	C3	C5	H13	111.106
C3	C5	H14	109.756	C3	C5	H15	110.340
C4	C2	H8	115.841	C4	C6	H16	111.106
C4	C6	H17	109.756	C4	C6	H18	110.340
C5	C3	H9	109.666	C5	C3	H11	109.362
C6	C4	H10	109.666	C6	C4	H12	109.362
H9	C3	H11	107.283	H10	C4	H12	107.283
H13	C5	H14	108.867	H13	C5	H15	108.626
H14	C5	H15	108.076	H16	C6	H17	108.867
H16	C6	H18	108.626	H17	C6	H18	108.076

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.177
2	C	-0.177
3	C	-0.466
4	C	-0.466
5	C	-0.555
6	C	-0.555
7	H	0.195
8	H	0.195
9	H	0.205
10	H	0.205
11	H	0.207
12	H	0.207
13	H	0.193
14	H	0.200
15	H	0.197
16	H	0.193
17	H	0.200
18	H	0.197

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	-41.823	-0.012	0.000
y	-0.012	-38.116	0.000
z	0.000	0.000	-39.091

Traceless
	x	y	z
x	-3.219	-0.012	0.000
y	-0.012	2.340	0.000
z	0.000	0.000	0.879

Polar
3z²-r²	1.758
x²-y²	-3.706
xy	-0.012
xz	0.000
yz	0.000

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

	x	y	z
x	7.041	-0.895	0.000
y	-0.895	11.066	0.000
z	0.000	0.000	8.172

<r²> (average value of r²) Å²

<r²>	225.699
(<r²>)^1/2	15.023

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

using model chemistry: M06-2X/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: M06-2X/3-21G

States and conformations

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