CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-235.584083
Energy at 298.15K	-235.596433
HF Energy	-235.584083
Nuclear repulsion energy	230.930738

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3026	52.55
2	A	3152	3008	1.79
3	A	3145	3002	64.09
4	A	3115	2972	5.46
5	A	3063	2923	0.18
6	A	3047	2908	6.92
7	A	1765	1685	0.94
8	A	1518	1449	9.49
9	A	1508	1439	3.42
10	A	1496	1428	0.69
11	A	1419	1354	0.16
12	A	1353	1291	0.34
13	A	1311	1251	0.03
14	A	1280	1221	0.18
15	A	1098	1048	0.76
16	A	1077	1028	1.49
17	A	1040	992	0.04
18	A	1015	969	1.17
19	A	862	822	1.97
20	A	783	748	0.79
21	A	518	494	0.38
22	A	309	295	0.01
23	A	208	198	0.00
24	A	197	188	0.04
25	A	61	58	0.01
26	B	3152	3008	70.96
27	B	3148	3004	3.10
28	B	3143	2999	1.68
29	B	3106	2964	7.73
30	B	3062	2922	68.54
31	B	3046	2907	44.73
32	B	1517	1447	2.76
33	B	1508	1439	8.63
34	B	1486	1418	0.90
35	B	1448	1382	3.95
36	B	1418	1354	3.18
37	B	1331	1270	11.29
38	B	1290	1231	0.52
39	B	1185	1131	0.15
40	B	1102	1052	6.28
41	B	1057	1009	3.73
42	B	923	881	8.46
43	B	815	778	5.51
44	B	763	728	29.19
45	B	569	543	6.94
46	B	360	343	0.86
47	B	242	231	0.03
48	B	52	50	0.11

Unscaled Zero Point Vibrational Energy (zpe) 36616.0 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 34942.7 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/6-31G**

A	B	C
0.29368	0.05017	0.04783

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.668	0.843
C2	-0.005	-0.668	0.843
C3	-0.005	1.591	-0.338
C4	0.005	-1.591	-0.338
C5	-1.245	2.486	-0.362
C6	1.245	-2.486	-0.362
H7	0.002	1.170	1.812
H8	-0.002	-1.170	1.812
H9	0.062	1.027	-1.274
H10	-0.062	-1.027	-1.274
H11	0.890	2.227	-0.299
H12	-0.890	-2.227	-0.299
H13	-1.212	3.188	-1.201
H14	-2.157	1.888	-0.453
H15	-1.326	3.072	0.560
H16	1.212	-3.188	-1.201
H17	2.157	-1.888	-0.453
H18	1.326	-3.072	0.560

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3361	1.4984	2.5486	2.5139	3.5967	1.0912	2.0777	2.1482	2.7131	2.1254	3.2384	3.4654	2.8003	2.7626	4.5278	3.5834	3.9765
C2	1.3361		2.5486	1.4984	3.5967	2.5139	2.0777	1.0912	2.7131	2.1482	3.2384	2.1254	4.5278	3.5834	3.9765	3.4654	2.8003	2.7626
C3	1.4984	2.5486		3.1810	1.5296	4.2638	2.1905	3.4987	1.0948	2.7808	1.0992	3.9190	2.1802	2.1750	2.1784	5.0058	4.0970	4.9311
C4	2.5486	1.4984	3.1810		4.2638	1.5296	3.4987	2.1905	2.7808	1.0948	3.9190	1.0992	5.0058	4.0970	4.9311	2.1802	2.1750	2.1784
C5	2.5139	3.5967	1.5296	4.2638		5.5604	2.8306	4.4313	2.1606	3.8175	2.1517	4.7266	1.0944	1.0942	1.0953	6.2394	5.5415	6.1927
C6	3.5967	2.5139	4.2638	1.5296	5.5604		4.4313	2.8306	3.8175	2.1606	4.7266	2.1517	6.2394	5.5415	6.1927	1.0944	1.0942	1.0953
H7	1.0912	2.0777	2.1905	3.4987	2.8306	4.4313		2.3397	3.0900	3.7889	2.5225	4.0975	3.8241	3.2101	2.6362	5.4343	4.3731	4.6168
H8	2.0777	1.0912	3.4987	2.1905	4.4313	2.8306	2.3397		3.7889	3.0900	4.0975	2.5225	5.4343	4.3731	4.6168	3.8241	3.2101	2.6362
H9	2.1482	2.7131	1.0948	2.7808	2.1606	3.8175	3.0900	3.7889		2.0583	1.7539	3.5282	2.5092	2.5175	3.0776	4.3695	3.6822	4.6652
H10	2.7131	2.1482	2.7808	1.0948	3.8175	2.1606	3.7889	3.0900	2.0583		3.5282	1.7539	4.3695	3.6822	4.6652	2.5092	2.5175	3.0776
H11	2.1254	3.2384	1.0992	3.9190	2.1517	4.7266	2.5225	4.0975	1.7539	3.5282		4.7966	2.4813	3.0695	2.5226	5.4987	4.3080	5.3857
H12	3.2384	2.1254	3.9190	1.0992	4.7266	2.1517	4.0975	2.5225	3.5282	1.7539	4.7966		5.4987	4.3080	5.3857	2.4813	3.0695	2.5226
H13	3.4654	4.5278	2.1802	5.0058	1.0944	6.2394	3.8241	5.4343	2.5092	4.3695	2.4813	5.4987		1.7723	1.7684	6.8206	6.1374	6.9804
H14	2.8003	3.5834	2.1750	4.0970	1.0942	5.5415	3.2101	4.3731	2.5175	3.6822	3.0695	4.3080	1.7723		1.7657	6.1374	5.7323	6.1445
H15	2.7626	3.9765	2.1784	4.9311	1.0953	6.1927	2.6362	4.6168	3.0776	4.6652	2.5226	5.3857	1.7684	1.7657		6.9804	6.1445	6.6920
H16	4.5278	3.4654	5.0058	2.1802	6.2394	1.0944	5.4343	3.8241	4.3695	2.5092	5.4987	2.4813	6.8206	6.1374	6.9804		1.7723	1.7684
H17	3.5834	2.8003	4.0970	2.1750	5.5415	1.0942	4.3731	3.2101	3.6822	2.5175	4.3080	3.0695	6.1374	5.7323	6.1445	1.7723		1.7657
H18	3.9765	2.7626	4.9311	2.1784	6.1927	1.0953	4.6168	2.6362	4.6652	3.0776	5.3857	2.5226	6.9804	6.1445	6.6920	1.7684	1.7657

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	127.993	C1	C2	H8	117.374
C1	C3	C5	112.243	C1	C3	H9	110.907
C1	C3	H11	108.844	C2	C1	C3	127.993
C2	C1	H7	117.374	C2	C4	C6	112.243
C2	C4	H10	110.907	C2	C4	H12	108.844
C3	C1	H7	114.621	C3	C5	H13	111.297
C3	C5	H14	110.900	C3	C5	H15	111.099
C4	C2	H8	114.621	C4	C6	H16	111.297
C4	C6	H17	110.900	C4	C6	H18	111.099
C5	C3	H9	109.719	C5	C3	H11	108.774
C6	C4	H10	109.719	C6	C4	H12	108.774
H9	C3	H11	106.142	H10	C4	H12	106.142
H13	C5	H14	108.158	H13	C5	H15	107.724
H14	C5	H15	107.504	H16	C6	H17	108.158
H16	C6	H18	107.724	H17	C6	H18	107.504

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.093
2	C	-0.093
3	C	-0.278
4	C	-0.278
5	C	-0.387
6	C	-0.387
7	H	0.107
8	H	0.107
9	H	0.124
10	H	0.124
11	H	0.134
12	H	0.134
13	H	0.127
14	H	0.137
15	H	0.129
16	H	0.127
17	H	0.137
18	H	0.129

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	-0.205	0.205
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.890	0.388	0.000
y	0.388	-37.889	0.000
z	0.000	0.000	-38.582

Traceless
	x	y	z
x	-2.655	0.388	0.000
y	0.388	1.847	0.000
z	0.000	0.000	0.808

Polar
3z²-r²	1.616
x²-y²	-3.002
xy	0.388
xz	0.000
yz	0.000

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

	x	y	z
x	7.657	-0.907	0.000
y	-0.907	12.919	0.000
z	0.000	0.000	8.799

<r²> (average value of r²) Å²

<r²>	256.726
(<r²>)^1/2	16.023

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G**

States and conformations

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