CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-235.876834
Energy at 298.15K	-235.889139
HF Energy	-235.876834
Nuclear repulsion energy	229.647019

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3029	57.48
2	A	3110	2999	7.26
3	A	3105	2994	82.52
4	A	3085	2974	0.27
5	A	3034	2926	0.42
6	A	3016	2908	6.12
7	A	1722	1660	2.46
8	A	1512	1458	11.29
9	A	1502	1448	3.80
10	A	1495	1441	0.05
11	A	1415	1364	0.25
12	A	1349	1301	0.44
13	A	1305	1258	0.09
14	A	1277	1231	0.29
15	A	1089	1050	0.58
16	A	1074	1036	0.86
17	A	1018	981	0.00
18	A	1001	965	1.07
19	A	845	815	1.10
20	A	783	755	0.71
21	A	511	492	0.16
22	A	302	291	0.00
23	A	206	199	0.00
24	A	198	191	0.04
25	A	60	58	0.01
26	B	3118	3007	24.58
27	B	3109	2998	67.31
28	B	3102	2991	0.67
29	B	3073	2963	5.73
30	B	3034	2925	83.72
31	B	3015	2907	51.44
32	B	1510	1456	3.49
33	B	1502	1449	10.41
34	B	1486	1433	1.45
35	B	1442	1391	4.40
36	B	1413	1362	3.59
37	B	1330	1282	12.73
38	B	1286	1240	0.20
39	B	1177	1135	0.13
40	B	1095	1056	7.57
41	B	1031	994	3.67
42	B	910	878	7.76
43	B	814	785	6.11
44	B	751	724	37.78
45	B	566	546	5.43
46	B	360	347	1.16
47	B	238	230	0.05
48	B	51	49	0.15

Unscaled Zero Point Vibrational Energy (zpe) 36282.5 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 34983.6 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/6-31+G**

A	B	C
0.29320	0.04927	0.04699

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.671	0.844
C2	-0.004	-0.671	0.844
C3	-0.004	1.605	-0.338
C4	0.004	-1.605	-0.338
C5	-1.244	2.517	-0.363
C6	1.244	-2.517	-0.363
H7	0.001	1.169	1.815
H8	-0.001	-1.169	1.815
H9	0.060	1.047	-1.278
H10	-0.060	-1.047	-1.278
H11	0.895	2.237	-0.294
H12	-0.895	-2.237	-0.294
H13	-1.197	3.222	-1.200
H14	-2.162	1.929	-0.463
H15	-1.323	3.101	0.562
H16	1.197	-3.222	-1.200
H17	2.162	-1.929	-0.463
H18	1.323	-3.101	0.562

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3421	1.5066	2.5645	2.5341	3.6277	1.0915	2.0808	2.1562	2.7315	2.1313	3.2496	3.4830	2.8249	2.7827	4.5566	3.6229	4.0059
C2	1.3421		2.5645	1.5066	3.6277	2.5341	2.0808	1.0915	2.7315	2.1562	3.2496	2.1313	4.5566	3.6229	4.0059	3.4830	2.8249	2.7827
C3	1.5066	2.5645		3.2094	1.5398	4.3066	2.1971	3.5117	1.0947	2.8141	1.0998	3.9440	2.1873	2.1860	2.1882	5.0483	4.1461	4.9710
C4	2.5645	1.5066	3.2094		4.3066	1.5398	3.5117	2.1971	2.8141	1.0947	3.9440	1.0998	5.0483	4.1461	4.9710	2.1873	2.1860	2.1882
C5	2.5341	3.6277	1.5398	4.3066		5.6155	2.8483	4.4585	2.1673	3.8659	2.1582	4.7675	1.0956	1.0952	1.0962	6.2930	5.6013	6.2454
C6	3.6277	2.5341	4.3066	1.5398	5.6155		4.4585	2.8483	3.8659	2.1673	4.7675	2.1582	6.2930	5.6013	6.2454	1.0956	1.0952	1.0962
H7	1.0915	2.0808	2.1971	3.5117	2.8483	4.4585		2.3385	3.0965	3.8061	2.5275	4.1056	3.8400	3.2323	2.6565	5.4598	4.4108	4.6424
H8	2.0808	1.0915	3.5117	2.1971	4.4585	2.8483	2.3385		3.8061	3.0965	4.1056	2.5275	5.4598	4.4108	4.6424	3.8400	3.2323	2.6565
H9	2.1562	2.7315	1.0947	2.8141	2.1673	3.8659	3.0965	3.8061		2.0978	1.7556	3.5589	2.5133	2.5252	3.0844	4.4191	3.7337	4.7103
H10	2.7315	2.1562	2.8141	1.0947	3.8659	2.1673	3.8061	3.0965	2.0978		3.5589	1.7556	4.4191	3.7337	4.7103	2.5133	2.5252	3.0844
H11	2.1313	3.2496	1.0998	3.9440	2.1582	4.7675	2.5275	4.1056	1.7556	3.5589		4.8188	2.4840	3.0772	2.5294	5.5422	4.3573	5.4229
H12	3.2496	2.1313	3.9440	1.0998	4.7675	2.1582	4.1056	2.5275	3.5589	1.7556	4.8188		5.5422	4.3573	5.4229	2.4840	3.0772	2.5294
H13	3.4830	4.5566	2.1873	5.0483	1.0956	6.2930	3.8400	5.4598	2.5133	4.4191	2.4840	5.5422		1.7742	1.7705	6.8750	6.1935	7.0311
H14	2.8249	3.6229	2.1860	4.1461	1.0952	5.6013	3.2323	4.4108	2.5252	3.7337	3.0772	4.3573	1.7742		1.7685	6.1935	5.7944	6.2040
H15	2.7827	4.0059	2.1882	4.9710	1.0962	6.2454	2.6565	4.6424	3.0844	4.7103	2.5294	5.4229	1.7705	1.7685		7.0311	6.2040	6.7425
H16	4.5566	3.4830	5.0483	2.1873	6.2930	1.0956	5.4598	3.8400	4.4191	2.5133	5.5422	2.4840	6.8750	6.1935	7.0311		1.7742	1.7705
H17	3.6229	2.8249	4.1461	2.1860	5.6013	1.0952	4.4108	3.2323	3.7337	2.5252	4.3573	3.0772	6.1935	5.7944	6.2040	1.7742		1.7685
H18	4.0059	2.7827	4.9710	2.1882	6.2454	1.0962	4.6424	2.6565	4.7103	3.0844	5.4229	2.5294	7.0311	6.2040	6.7425	1.7705	1.7685

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	128.294	C1	C2	H8	117.159
C1	C3	C5	112.572	C1	C3	H9	110.979
C1	C3	H11	108.713	C2	C1	C3	128.294
C2	C1	H7	117.159	C2	C4	C6	112.572
C2	C4	H10	110.979	C2	C4	H12	108.713
C3	C1	H7	114.542	C3	C5	H13	111.068
C3	C5	H14	110.984	C3	C5	H15	111.105
C4	C2	H8	114.542	C4	C6	H16	111.068
C4	C6	H17	110.984	C4	C6	H18	111.105
C5	C3	H9	109.541	C5	C3	H11	108.545
C6	C4	H10	109.541	C6	C4	H12	108.545
H9	C3	H11	106.260	H10	C4	H12	106.260
H13	C5	H14	108.156	H13	C5	H15	107.765
H14	C5	H15	107.613	H16	C6	H17	108.156
H16	C6	H18	107.765	H17	C6	H18	107.613

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.116
2	C	-0.116
3	C	-0.155
4	C	-0.155
5	C	-0.551
6	C	-0.551
7	H	0.113
8	H	0.113
9	H	0.125
10	H	0.125
11	H	0.145
12	H	0.145
13	H	0.143
14	H	0.151
15	H	0.145
16	H	0.143
17	H	0.151
18	H	0.145

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	-0.318	0.318
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.508	0.551	0.000
y	0.551	-39.116	0.000
z	0.000	0.000	-39.939

Traceless
	x	y	z
x	-2.981	0.551	0.000
y	0.551	2.107	0.000
z	0.000	0.000	0.873

Polar
3z²-r²	1.747
x²-y²	-3.392
xy	0.551
xz	0.000
yz	0.000

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

	x	y	z
x	9.430	-1.135	0.000
y	-1.135	14.271	0.000
z	0.000	0.000	9.798

<r²> (average value of r²) Å²

<r²>	261.388
(<r²>)^1/2	16.167

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

using model chemistry: B3LYP/6-31+G**

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/6-31+G**

States and conformations

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