CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-235.531870
Energy at 298.15K	-235.544245
HF Energy	-235.274273
Nuclear repulsion energy	230.456200

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3017	62.04
2	A	3159	2999	1.14
3	A	3153	2993	72.67
4	A	3131	2972	1.55
5	A	3079	2922	0.43
6	A	3062	2907	5.01
7	A	1747	1658	0.46
8	A	1559	1480	7.43
9	A	1549	1470	3.10
10	A	1541	1462	0.08
11	A	1456	1382	0.16
12	A	1384	1314	0.47
13	A	1334	1266	0.01
14	A	1306	1239	0.26
15	A	1114	1057	0.64
16	A	1098	1043	1.03
17	A	1037	985	0.10
18	A	1011	959	0.89
19	A	863	819	1.35
20	A	796	755	0.57
21	A	518	491	0.31
22	A	314	298	0.00
23	A	212	201	0.00
24	A	199	189	0.03
25	A	56	53	0.01
26	B	3160	2999	83.58
27	B	3155	2995	2.81
28	B	3150	2990	2.19
29	B	3117	2958	8.55
30	B	3078	2922	66.90
31	B	3060	2905	50.59
32	B	1556	1477	2.17
33	B	1549	1470	7.05
34	B	1530	1452	0.90
35	B	1474	1399	3.54
36	B	1453	1380	1.69
37	B	1364	1295	15.01
38	B	1317	1250	0.22
39	B	1204	1143	0.25
40	B	1122	1065	5.75
41	B	1058	1004	3.03
42	B	931	883	6.28
43	B	828	786	4.27
44	B	767	728	27.77
45	B	571	542	5.80
46	B	365	346	0.82
47	B	245	232	0.03
48	B	50	47	0.07

Unscaled Zero Point Vibrational Energy (zpe) 36977.8 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 35099.3 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 B2PLYP/6-31G*

A	B	C
0.28941	0.05006	0.04775

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.670	0.848
C2	-0.006	-0.670	0.848
C3	-0.006	1.598	-0.336
C4	0.006	-1.598	-0.336
C5	-1.264	2.476	-0.368
C6	1.264	-2.476	-0.368
H7	0.003	1.172	1.816
H8	-0.003	-1.172	1.816
H9	0.075	1.039	-1.272
H10	-0.075	-1.039	-1.272
H11	0.878	2.248	-0.287
H12	-0.878	-2.248	-0.287
H13	-1.235	3.178	-1.207
H14	-2.164	1.862	-0.468
H15	-1.360	3.059	0.553
H16	1.235	-3.178	-1.207
H17	2.164	-1.862	-0.468
H18	1.360	-3.059	0.553

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3406	1.5038	2.5585	2.5209	3.6008	1.0901	2.0807	2.1526	2.7242	2.1302	3.2534	3.4714	2.8031	2.7679	4.5323	3.5777	3.9790
C2	1.3406		2.5585	1.5038	3.6008	2.5209	2.0807	1.0901	2.7242	2.1526	3.2534	2.1302	4.5323	3.5777	3.9790	3.4714	2.8031	2.7679
C3	1.5038	2.5585		3.1960	1.5353	4.2680	2.1933	3.5070	1.0934	2.7991	1.0979	3.9439	2.1831	2.1779	2.1817	5.0107	4.0861	4.9343
C4	2.5585	1.5038	3.1960		4.2680	1.5353	3.5070	2.1933	2.7991	1.0934	3.9439	1.0979	5.0107	4.0861	4.9343	2.1831	2.1779	2.1817
C5	2.5209	3.6008	1.5353	4.2680		5.5612	2.8425	4.4352	2.1626	3.8196	2.1560	4.7409	1.0940	1.0935	1.0944	6.2386	5.5304	6.1955
C6	3.6008	2.5209	4.2680	1.5353	5.5612		4.4352	2.8425	3.8196	2.1626	4.7409	2.1560	6.2386	5.5304	6.1955	1.0940	1.0935	1.0944
H7	1.0901	2.0807	2.1933	3.5070	2.8425	4.4352		2.3431	3.0913	3.7982	2.5192	4.1099	3.8336	3.2226	2.6490	5.4382	4.3688	4.6194
H8	2.0807	1.0901	3.5070	2.1933	4.4352	2.8425	2.3431		3.7982	3.0913	4.1099	2.5192	5.4382	4.3688	4.6194	3.8336	3.2226	2.6490
H9	2.1526	2.7242	1.0934	2.7991	2.1626	3.8196	3.0913	3.7982		2.0833	1.7538	3.5611	2.5087	2.5170	3.0776	4.3738	3.6640	4.6667
H10	2.7242	2.1526	2.7991	1.0934	3.8196	2.1626	3.7982	3.0913	2.0833		3.5611	1.7538	4.3738	3.6640	4.6667	2.5087	2.5170	3.0776
H11	2.1302	3.2534	1.0979	3.9439	2.1560	4.7409	2.5192	4.1099	1.7538	3.5611		4.8265	2.4847	3.0711	2.5244	5.5148	4.3103	5.3951
H12	3.2534	2.1302	3.9439	1.0979	4.7409	2.1560	4.1099	2.5192	3.5611	1.7538	4.8265		5.5148	4.3103	5.3951	2.4847	3.0711	2.5244
H13	3.4714	4.5323	2.1831	5.0107	1.0940	6.2386	3.8336	5.4382	2.5087	4.3738	2.4847	5.5148		1.7723	1.7688	6.8184	6.1234	6.9811
H14	2.8031	3.5777	2.1779	4.0861	1.0935	5.5304	3.2226	4.3688	2.5170	3.6640	3.0711	4.3103	1.7723		1.7666	6.1234	5.7091	6.1385
H15	2.7679	3.9790	2.1817	4.9343	1.0944	6.1955	2.6490	4.6194	3.0776	4.6667	2.5244	5.3951	1.7688	1.7666		6.9811	6.1385	6.6964
H16	4.5323	3.4714	5.0107	2.1831	6.2386	1.0940	5.4382	3.8336	4.3738	2.5087	5.5148	2.4847	6.8184	6.1234	6.9811		1.7723	1.7688
H17	3.5777	2.8031	4.0861	2.1779	5.5304	1.0935	4.3688	3.2226	3.6640	2.5170	4.3103	3.0711	6.1234	5.7091	6.1385	1.7723		1.7666
H18	3.9790	2.7679	4.9343	2.1817	6.1955	1.0944	4.6194	2.6490	4.6667	3.0776	5.3951	2.5244	6.9811	6.1385	6.6964	1.7688	1.7666

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	128.085	C1	C2	H8	117.377
C1	C3	C5	112.087	C1	C3	H9	110.968
C1	C3	H11	108.922	C2	C1	C3	128.085
C2	C1	H7	117.377	C2	C4	C6	112.087
C2	C4	H10	110.968	C2	C4	H12	108.922
C3	C1	H7	114.526	C3	C5	H13	111.147
C3	C5	H14	110.769	C3	C5	H15	111.012
C4	C2	H8	114.526	C4	C6	H16	111.147
C4	C6	H17	110.769	C4	C6	H18	111.012
C5	C3	H9	109.562	C5	C3	H11	108.785
C6	C4	H10	109.562	C6	C4	H12	108.785
H9	C3	H11	106.326	H10	C4	H12	106.326
H13	C5	H14	108.235	H13	C5	H15	107.849
H14	C5	H15	107.691	H16	C6	H17	108.235
H16	C6	H18	107.849	H17	C6	H18	107.691

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.114
2	C	-0.114
3	C	-0.314
4	C	-0.314
5	C	-0.453
6	C	-0.453
7	H	0.130
8	H	0.130
9	H	0.149
10	H	0.149
11	H	0.150
12	H	0.150
13	H	0.148
14	H	0.155
15	H	0.149
16	H	0.148
17	H	0.155
18	H	0.149

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	-0.184	0.184
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.360	0.483	0.000
y	0.483	-38.538	0.000
z	0.000	0.000	-39.047

Traceless
	x	y	z
x	-2.567	0.483	0.000
y	0.483	1.665	0.000
z	0.000	0.000	0.902

Polar
3z²-r²	1.804
x²-y²	-2.822
xy	0.483
xz	0.000
yz	0.000

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

	x	y	z
x	7.427	-0.833	0.000
y	-0.833	12.460	0.000
z	0.000	0.000	8.585

<r²> (average value of r²) Å²

<r²>	257.673
(<r²>)^1/2	16.052

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

using model chemistry: B2PLYP/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: B2PLYP/6-31G*

States and conformations

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