CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-235.628480
Energy at 298.15K	-235.640844
HF Energy	-235.628480
Nuclear repulsion energy	231.253758

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3026	51.82
2	A	3126	3002	0.31
3	A	3122	2998	74.75
4	A	3094	2972	2.23
5	A	3045	2924	0.20
6	A	3032	2912	5.90
7	A	1748	1679	1.30
8	A	1505	1445	12.60
9	A	1494	1434	4.30
10	A	1485	1426	0.23
11	A	1405	1349	0.14
12	A	1345	1292	0.14
13	A	1305	1253	0.09
14	A	1273	1222	0.17
15	A	1093	1050	0.59
16	A	1074	1031	1.41
17	A	1036	995	0.05
18	A	1013	973	1.21
19	A	857	823	1.73
20	A	782	751	0.76
21	A	520	500	0.31
22	A	308	296	0.00
23	A	207	199	0.00
24	A	198	190	0.04
25	A	58	56	0.01
26	B	3128	3004	53.43
27	B	3125	3001	30.50
28	B	3119	2995	1.44
29	B	3085	2963	5.85
30	B	3044	2924	73.55
31	B	3031	2911	44.21
32	B	1503	1443	4.41
33	B	1494	1434	10.65
34	B	1475	1417	1.70
35	B	1440	1383	4.28
36	B	1404	1349	6.03
37	B	1325	1273	7.44
38	B	1286	1235	0.32
39	B	1179	1132	0.07
40	B	1096	1053	7.40
41	B	1053	1011	3.68
42	B	918	882	8.82
43	B	813	781	6.05
44	B	760	729	36.72
45	B	567	545	6.29
46	B	359	345	1.06
47	B	239	230	0.05
48	B	52	49	0.11

Unscaled Zero Point Vibrational Energy (zpe) 36383.8 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 34943.0 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/6-311G**

A	B	C
0.29139	0.05050	0.04813

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

Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.667	0.847
C2	-0.005	-0.667	0.847
C3	-0.005	1.587	-0.334
C4	0.005	-1.587	-0.334
C5	-1.253	2.470	-0.369
C6	1.253	-2.470	-0.369
H7	0.002	1.167	1.815
H8	-0.002	-1.167	1.815
H9	0.076	1.025	-1.268
H10	-0.076	-1.025	-1.268
H11	0.882	2.232	-0.285
H12	-0.882	-2.232	-0.285
H13	-1.221	3.170	-1.208
H14	-2.157	1.862	-0.467
H15	-1.347	3.056	0.550
H16	1.221	-3.170	-1.208
H17	2.157	-1.862	-0.467
H18	1.347	-3.056	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		1.3333	1.4970	2.5443	2.5124	3.5877	1.0902	2.0739	2.1462	2.7094	2.1216	3.2358	3.4629	2.7982	2.7611	4.5186	3.5708	3.9679
C2	1.3333		2.5443	1.4970	3.5877	2.5124	2.0739	1.0902	2.7094	2.1462	3.2358	2.1216	4.5186	3.5708	3.9679	3.4629	2.7982	2.7611
C3	1.4970	2.5443		3.1746	1.5289	4.2478	2.1895	3.4936	1.0936	2.7753	1.0980	3.9189	2.1786	2.1736	2.1768	4.9897	4.0734	4.9161
C4	2.5443	1.4970	3.1746		4.2478	1.5289	3.4936	2.1895	2.7753	1.0936	3.9189	1.0980	4.9897	4.0734	4.9161	2.1786	2.1736	2.1768
C5	2.5124	3.5877	1.5289	4.2478		5.5389	2.8357	4.4231	2.1594	3.7957	2.1504	4.7169	1.0936	1.0934	1.0944	6.2151	5.5142	6.1755
C6	3.5877	2.5124	4.2478	1.5289	5.5389		4.4231	2.8357	3.7957	2.1594	4.7169	2.1504	6.2151	5.5142	6.1755	1.0936	1.0934	1.0944
H7	1.0902	2.0739	2.1895	3.4936	2.8357	4.4231		2.3346	3.0875	3.7841	2.5142	4.0924	3.8269	3.2170	2.6427	5.4256	4.3623	4.6090
H8	2.0739	1.0902	3.4936	2.1895	4.4231	2.8357	2.3346		3.7841	3.0875	4.0924	2.5142	5.4256	4.3623	4.6090	3.8269	3.2170	2.6427
H9	2.1462	2.7094	1.0936	2.7753	2.1594	3.7957	3.0875	3.7841		2.0557	1.7528	3.5344	2.5069	2.5162	3.0752	4.3485	3.6483	4.6449
H10	2.7094	2.1462	2.7753	1.0936	3.7957	2.1594	3.7841	3.0875	2.0557		3.5344	1.7528	4.3485	3.6483	4.6449	2.5069	2.5162	3.0752
H11	2.1216	3.2358	1.0980	3.9189	2.1504	4.7169	2.5142	4.0924	1.7528	3.5344		4.7999	2.4807	3.0673	2.5194	5.4903	4.2919	5.3734
H12	3.2358	2.1216	3.9189	1.0980	4.7169	2.1504	4.0924	2.5142	3.5344	1.7528	4.7999		5.4903	4.2919	5.3734	2.4807	3.0673	2.5194
H13	3.4629	4.5186	2.1786	4.9897	1.0936	6.2151	3.8269	5.4256	2.5069	4.3485	2.4807	5.4903		1.7712	1.7672	6.7932	6.1058	6.9601
H14	2.7982	3.5708	2.1736	4.0734	1.0934	5.5142	3.2170	4.3623	2.5162	3.6483	3.0673	4.2919	1.7712		1.7650	6.1058	5.6997	6.1237
H15	2.7611	3.9679	2.1768	4.9161	1.0944	6.1755	2.6427	4.6090	3.0752	4.6449	2.5194	5.3734	1.7672	1.7650		6.9601	6.1237	6.6789
H16	4.5186	3.4629	4.9897	2.1786	6.2151	1.0936	5.4256	3.8269	4.3485	2.5069	5.4903	2.4807	6.7932	6.1058	6.9601		1.7712	1.7672
H17	3.5708	2.7982	4.0734	2.1736	5.5142	1.0934	4.3623	3.2170	3.6483	2.5162	4.2919	3.0673	6.1058	5.6997	6.1237	1.7712		1.7650
H18	3.9679	2.7611	4.9161	2.1768	6.1755	1.0944	4.6090	2.6427	4.6449	3.0752	5.3734	2.5194	6.9601	6.1237	6.6789	1.7672	1.7650

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	127.947	C1	C2	H8	117.336
C1	C3	C5	112.255	C1	C3	H9	110.918
C1	C3	H11	108.709	C2	C1	C3	127.947
C2	C1	H7	117.336	C2	C4	C6	112.255
C2	C4	H10	110.918	C2	C4	H12	108.709
C3	C1	H7	114.706	C3	C5	H13	111.265
C3	C5	H14	110.874	C3	C5	H15	111.076
C4	C2	H8	114.706	C4	C6	H16	111.265
C4	C6	H17	110.874	C4	C6	H18	111.076
C5	C3	H9	109.739	C5	C3	H11	108.787
C6	C4	H10	109.739	C6	C4	H12	108.787
H9	C3	H11	106.224	H10	C4	H12	106.224
H13	C5	H14	108.171	H13	C5	H15	107.742
H14	C5	H15	107.558	H16	C6	H17	108.171
H16	C6	H18	107.742	H17	C6	H18	107.558

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.129
2	C	-0.129
3	C	-0.267
4	C	-0.267
5	C	-0.338
6	C	-0.338
7	H	0.105
8	H	0.105
9	H	0.124
10	H	0.124
11	H	0.137
12	H	0.137
13	H	0.121
14	H	0.127
15	H	0.120
16	H	0.121
17	H	0.127
18	H	0.120

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	-0.248	0.248
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.782	0.525	0.000
y	0.525	-38.474	0.000
z	0.000	0.000	-39.123

Traceless
	x	y	z
x	-2.983	0.525	0.000
y	0.525	1.979	0.000
z	0.000	0.000	1.005

Polar
3z²-r²	2.009
x²-y²	-3.308
xy	0.525
xz	0.000
yz	0.000

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

	x	y	z
x	8.577	-1.095	0.000
y	-1.095	13.652	0.000
z	0.000	0.000	9.361

<r²> (average value of r²) Å²

<r²>	255.941
(<r²>)^1/2	15.998

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-311G**

States and conformations

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