CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-235.548778
Energy at 298.15K	-235.561155
HF Energy	-235.548778
Nuclear repulsion energy	230.807544

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 PBE1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3025	55.58
2	A	3156	3008	0.42
3	A	3149	3001	65.97
4	A	3122	2975	3.48
5	A	3070	2926	0.22
6	A	3054	2911	6.02
7	A	1771	1688	0.86
8	A	1536	1464	10.29
9	A	1525	1454	3.87
10	A	1515	1444	0.45
11	A	1434	1367	0.15
12	A	1365	1301	0.36
13	A	1322	1260	0.04
14	A	1289	1229	0.21
15	A	1105	1053	0.81
16	A	1086	1035	1.64
17	A	1044	995	0.09
18	A	1017	969	1.15
19	A	865	824	1.94
20	A	788	751	0.83
21	A	519	494	0.40
22	A	311	296	0.00
23	A	209	199	0.00
24	A	197	188	0.04
25	A	61	58	0.01
26	B	3156	3008	73.35
27	B	3151	3003	2.33
28	B	3146	2998	1.97
29	B	3111	2965	7.32
30	B	3069	2925	67.67
31	B	3052	2909	45.44
32	B	1534	1462	3.12
33	B	1525	1454	9.30
34	B	1505	1434	1.23
35	B	1459	1391	4.44
36	B	1433	1366	3.64
37	B	1343	1280	11.45
38	B	1300	1239	0.47
39	B	1193	1137	0.20
40	B	1110	1058	6.28
41	B	1063	1013	3.66
42	B	928	885	8.34
43	B	820	782	5.42
44	B	764	729	30.98
45	B	569	543	6.97
46	B	360	343	0.97
47	B	243	231	0.04
48	B	53	50	0.10

Unscaled Zero Point Vibrational Energy (zpe) 36784.4 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 35059.2 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 PBE1PBE/6-31G**

A	B	C
0.29338	0.05011	0.04780

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.668	0.841
C2	-0.005	-0.668	0.841
C3	-0.005	1.594	-0.338
C4	0.005	-1.594	-0.338
C5	-1.249	2.485	-0.361
C6	1.249	-2.485	-0.361
H7	0.002	1.170	1.811
H8	-0.002	-1.170	1.811
H9	0.064	1.033	-1.277
H10	-0.064	-1.033	-1.277
H11	0.888	2.234	-0.296
H12	-0.888	-2.234	-0.296
H13	-1.217	3.188	-1.200
H14	-2.159	1.882	-0.455
H15	-1.333	3.069	0.562
H16	1.217	-3.188	-1.200
H17	2.159	-1.882	-0.455
H18	1.333	-3.069	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		1.3366	1.4990	2.5508	2.5138	3.5963	1.0918	2.0785	2.1502	2.7179	2.1269	3.2426	3.4661	2.7997	2.7630	4.5288	3.5810	3.9762
C2	1.3366		2.5508	1.4990	3.5963	2.5138	2.0785	1.0918	2.7179	2.1502	3.2426	2.1269	4.5288	3.5810	3.9762	3.4661	2.7997	2.7630
C3	1.4990	2.5508		3.1871	1.5300	4.2668	2.1903	3.5009	1.0954	2.7902	1.0999	3.9281	2.1806	2.1759	2.1795	5.0104	4.0964	4.9340
C4	2.5508	1.4990	3.1871		4.2668	1.5300	3.5009	2.1903	2.7902	1.0954	3.9281	1.0999	5.0104	4.0964	4.9340	2.1806	2.1759	2.1795
C5	2.5138	3.5963	1.5300	4.2668		5.5617	2.8304	4.4308	2.1607	3.8233	2.1524	4.7328	1.0956	1.0952	1.0963	6.2424	5.5402	6.1940
C6	3.5963	2.5138	4.2668	1.5300	5.5617		4.4308	2.8304	3.8233	2.1607	4.7328	2.1524	6.2424	5.5402	6.1940	1.0956	1.0952	1.0963
H7	1.0918	2.0785	2.1903	3.5009	2.8304	4.4308		2.3404	3.0914	3.7940	2.5211	4.1012	3.8246	3.2110	2.6359	5.4352	4.3709	4.6157
H8	2.0785	1.0918	3.5009	2.1903	4.4308	2.8304	2.3404		3.7940	3.0914	4.1012	2.5211	5.4352	4.3709	4.6157	3.8246	3.2110	2.6359
H9	2.1502	2.7179	1.0954	2.7902	2.1607	3.8233	3.0914	3.7940		2.0707	1.7555	3.5417	2.5082	2.5177	3.0788	4.3769	3.6831	4.6716
H10	2.7179	2.1502	2.7902	1.0954	3.8233	2.1607	3.7940	3.0914	2.0707		3.5417	1.7555	4.3769	3.6831	4.6716	2.5082	2.5177	3.0788
H11	2.1269	3.2426	1.0999	3.9281	2.1524	4.7328	2.5211	4.1012	1.7555	3.5417		4.8078	2.4818	3.0711	2.5231	5.5070	4.3111	5.3907
H12	3.2426	2.1269	3.9281	1.0999	4.7328	2.1524	4.1012	2.5211	3.5417	1.7555	4.8078		5.5070	4.3111	5.3907	2.4818	3.0711	2.5231
H13	3.4661	4.5288	2.1806	5.0104	1.0956	6.2424	3.8246	5.4352	2.5082	4.3769	2.4818	5.5070		1.7744	1.7704	6.8254	6.1372	6.9834
H14	2.7997	3.5810	2.1759	4.0964	1.0952	5.5402	3.2110	4.3709	2.5177	3.6831	3.0711	4.3111	1.7744		1.7680	6.1372	5.7287	6.1439
H15	2.7630	3.9762	2.1795	4.9340	1.0963	6.1940	2.6359	4.6157	3.0788	4.6716	2.5231	5.3907	1.7704	1.7680		6.9834	6.1439	6.6926
H16	4.5288	3.4661	5.0104	2.1806	6.2424	1.0956	5.4352	3.8246	4.3769	2.5082	5.5070	2.4818	6.8254	6.1372	6.9834		1.7744	1.7704
H17	3.5810	2.7997	4.0964	2.1759	5.5402	1.0952	4.3709	3.2110	3.6831	2.5177	4.3111	3.0711	6.1372	5.7287	6.1439	1.7744		1.7680
H18	3.9762	2.7630	4.9340	2.1795	6.1940	1.0963	4.6157	2.6359	4.6716	3.0788	5.3907	2.5231	6.9834	6.1439	6.6926	1.7704	1.7680

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	128.109	C1	C2	H8	117.367
C1	C3	C5	112.172	C1	C3	H9	110.985
C1	C3	H11	108.873	C2	C1	C3	128.109
C2	C1	H7	117.367	C2	C4	C6	112.172
C2	C4	H10	110.985	C2	C4	H12	108.873
C3	C1	H7	114.512	C3	C5	H13	111.229
C3	C5	H14	110.876	C3	C5	H15	111.100
C4	C2	H8	114.512	C4	C6	H16	111.229
C4	C6	H17	110.876	C4	C6	H18	111.100
C5	C3	H9	109.659	C5	C3	H11	108.756
C6	C4	H10	109.659	C6	C4	H12	108.756
H9	C3	H11	106.190	H10	C4	H12	106.190
H13	C5	H14	108.180	H13	C5	H15	107.749
H14	C5	H15	107.554	H16	C6	H17	108.180
H16	C6	H18	107.749	H17	C6	H18	107.554

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.131
2	C	-0.131
3	C	-0.369
4	C	-0.369
5	C	-0.518
6	C	-0.518
7	H	0.151
8	H	0.151
9	H	0.171
10	H	0.171
11	H	0.175
12	H	0.175
13	H	0.171
14	H	0.178
15	H	0.171
16	H	0.171
17	H	0.178
18	H	0.171

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	-40.976	0.456	0.000
y	0.456	-37.899	0.000
z	0.000	0.000	-38.510

Traceless
	x	y	z
x	-2.772	0.456	0.000
y	0.456	1.844	0.000
z	0.000	0.000	0.928

Polar
3z²-r²	1.856
x²-y²	-3.077
xy	0.456
xz	0.000
yz	0.000

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

	x	y	z
x	7.518	-0.877	0.000
y	-0.877	12.736	0.000
z	0.000	0.000	8.663

<r²> (average value of r²) Å²

<r²>	256.962
(<r²>)^1/2	16.030

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

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G**

States and conformations

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