CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/STO-3G

	hartrees
Energy at 0K	-232.779317
Energy at 298.15K	-232.791364
HF Energy	-232.779317
Nuclear repulsion energy	229.218561

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 HSEh1PBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3537	3124	0.65
2	A	3534	3121	2.50
3	A	3501	3092	2.42
4	A	3487	3079	0.67
5	A	3381	2986	1.04
6	A	3359	2966	0.03
7	A	1915	1691	0.41
8	A	1708	1508	5.31
9	A	1698	1500	2.08
10	A	1677	1481	0.20
11	A	1586	1401	0.27
12	A	1492	1318	1.22
13	A	1414	1249	0.04
14	A	1377	1216	0.01
15	A	1197	1057	2.16
16	A	1164	1028	1.67
17	A	1128	996	0.36
18	A	1093	966	0.43
19	A	929	820	3.41
20	A	850	751	1.21
21	A	541	478	0.75
22	A	307	271	0.00
23	A	208	184	0.05
24	A	202	178	0.04
25	A	54	48	0.00
26	B	3537	3123	2.60
27	B	3534	3120	0.40
28	B	3497	3089	0.12
29	B	3464	3059	15.02
30	B	3379	2984	3.44
31	B	3359	2966	4.39
32	B	1707	1507	1.52
33	B	1698	1500	5.27
34	B	1668	1473	1.60
35	B	1588	1402	0.56
36	B	1572	1388	1.30
37	B	1459	1289	21.37
38	B	1406	1242	0.27
39	B	1282	1132	0.53
40	B	1199	1058	3.93
41	B	1146	1012	0.27
42	B	1003	886	4.28
43	B	886	783	6.28
44	B	804	710	16.62
45	B	596	526	6.90
46	B	376	332	1.25
47	B	230	204	0.04
48	B	43	38	0.06

Unscaled Zero Point Vibrational Energy (zpe) 40385.4 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 35664.4 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 HSEh1PBE/STO-3G

A	B	C
0.28168	0.04991	0.04742

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

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.668	0.871
C2	-0.003	-0.668	0.871
C3	-0.003	1.593	-0.340
C4	0.003	-1.593	-0.340
C5	-1.270	2.484	-0.381
C6	1.270	-2.484	-0.381
H7	-0.002	1.188	1.838
H8	0.002	-1.188	1.838
H9	0.065	1.011	-1.270
H10	-0.065	-1.011	-1.270
H11	0.886	2.246	-0.297
H12	-0.886	-2.246	-0.297
H13	-1.232	3.165	-1.241
H14	-2.174	1.868	-0.465
H15	-1.348	3.086	0.534
H16	1.232	-3.165	-1.241
H17	2.174	-1.868	-0.465
H18	1.348	-3.086	0.534

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3358	1.5241	2.5647	2.5467	3.6206	1.0978	2.0929	2.1695	2.7218	2.1527	3.2625	3.4963	2.8224	2.7904	4.5461	3.5963	4.0022
C2	1.3358		2.5647	1.5241	3.6206	2.5467	2.0929	1.0978	2.7218	2.1695	3.2625	2.1527	4.5461	3.5963	4.0022	3.4963	2.8224	2.7904
C3	1.5241	2.5647		3.1855	1.5497	4.2711	2.2151	3.5324	1.0991	2.7654	1.1035	3.9391	2.1900	2.1925	2.1919	4.9976	4.0906	4.9479
C4	2.5647	1.5241	3.1855		4.2711	1.5497	3.5324	2.2151	2.7654	1.0991	3.9391	1.1035	4.9976	4.0906	4.9479	2.1900	2.1925	2.1919
C5	2.5467	3.6206	1.5497	4.2711		5.5799	2.8649	4.4751	2.1781	3.8023	2.1701	4.7465	1.0980	1.0976	1.0978	6.2384	5.5509	6.2225
C6	3.6206	2.5467	4.2711	1.5497	5.5799		4.4751	2.8649	3.8023	2.1781	4.7465	2.1701	6.2384	5.5509	6.2225	1.0980	1.0976	1.0978
H7	1.0978	2.0929	2.2151	3.5324	2.8649	4.4751		2.3769	3.1136	3.8078	2.5420	4.1391	3.8601	3.2381	2.6671	5.4733	4.4024	4.6685
H8	2.0929	1.0978	3.5324	2.2151	4.4751	2.8649	2.3769		3.8078	3.1136	4.1391	2.5420	5.4733	4.4024	4.6685	3.8601	3.2381	2.6671
H9	2.1695	2.7218	1.0991	2.7654	2.1781	3.8023	3.1136	3.8078		2.0258	1.7737	3.5295	2.5151	2.5294	3.0918	4.3363	3.6586	4.6570
H10	2.7218	2.1695	2.7654	1.0991	3.8023	2.1781	3.8078	3.1136	2.0258		3.5295	1.7737	4.3363	3.6586	4.6570	2.5151	2.5294	3.0918
H11	2.1527	3.2625	1.1035	3.9391	2.1701	4.7465	2.5420	4.1391	1.7737	3.5295		4.8285	2.4943	3.0877	2.5269	5.5040	4.3145	5.4164
H12	3.2625	2.1527	3.9391	1.1035	4.7465	2.1701	4.1391	2.5420	3.5295	1.7737	4.8285		5.5040	4.3145	5.4164	2.4943	3.0877	2.5269
H13	3.4963	4.5461	2.1900	4.9976	1.0980	6.2384	3.8601	5.4733	2.5151	4.3363	2.4943	5.5040		1.7812	1.7806	6.7934	6.1272	6.9922
H14	2.8224	3.5963	2.1925	4.0906	1.0976	5.5509	3.2381	4.4024	2.5294	3.6586	3.0877	4.3145	1.7812		1.7791	6.1272	5.7333	6.1605
H15	2.7904	4.0022	2.1919	4.9479	1.0978	6.2225	2.6671	4.6685	3.0918	4.6570	2.5269	5.4164	1.7806	1.7791		6.9922	6.1605	6.7356
H16	4.5461	3.4963	4.9976	2.1900	6.2384	1.0980	5.4733	3.8601	4.3363	2.5151	5.5040	2.4943	6.7934	6.1272	6.9922		1.7812	1.7806
H17	3.5963	2.8224	4.0906	2.1925	5.5509	1.0976	4.4024	3.2381	3.6586	2.5294	4.3145	3.0877	6.1272	5.7333	6.1605	1.7812		1.7791
H18	4.0022	2.7904	4.9479	2.1919	6.2225	1.0978	4.6685	2.6671	4.6570	3.0918	5.4164	2.5269	6.9922	6.1605	6.7356	1.7806	1.7791

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	127.358	C1	C2	H8	118.306
C1	C3	C5	111.886	C1	C3	H9	110.550
C1	C3	H11	108.970	C2	C1	C3	127.358
C2	C1	H7	118.306	C2	C4	C6	111.886
C2	C4	H10	110.550	C2	C4	H12	108.970
C3	C1	H7	114.332	C3	C5	H13	110.441
C3	C5	H14	110.663	C3	C5	H15	110.605
C4	C2	H8	114.332	C4	C6	H16	110.441
C4	C6	H17	110.663	C4	C6	H18	110.605
C5	C3	H9	109.446	C5	C3	H11	108.583
C6	C4	H10	109.446	C6	C4	H12	108.583
H9	C3	H11	107.274	H10	C4	H12	107.274
H13	C5	H14	108.430	H13	C5	H15	108.365
H14	C5	H15	108.257	H16	C6	H17	108.430
H16	C6	H18	108.365	H17	C6	H18	108.257

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.088
2	C	-0.088
3	C	-0.145
4	C	-0.145
5	C	-0.229
6	C	-0.229
7	H	0.072
8	H	0.072
9	H	0.078
10	H	0.078
11	H	0.079
12	H	0.079
13	H	0.077
14	H	0.079
15	H	0.077
16	H	0.077
17	H	0.079
18	H	0.077

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	-37.857	0.231	0.000
y	0.231	-35.643	0.000
z	0.000	0.000	-36.299

Traceless
	x	y	z
x	-1.886	0.231	0.000
y	0.231	1.435	0.000
z	0.000	0.000	0.452

Polar
3z²-r²	0.904
x²-y²	-2.214
xy	0.231
xz	0.000
yz	0.000

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

	x	y	z
x	3.601	-0.402	0.000
y	-0.402	7.187	0.000
z	0.000	0.000	4.584

<r²> (average value of r²) Å²

<r²>	257.263
(<r²>)^1/2	16.039

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/STO-3G

States and conformations

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