CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-235.510409
Energy at 298.15K	-235.522575
HF Energy	-235.510409
Nuclear repulsion energy	228.924800

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3069	3051	50.57
2	A	3054	3036	4.87
3	A	3048	3030	52.99
4	A	3012	2994	7.01
5	A	2967	2950	0.32
6	A	2948	2930	6.86
7	A	1686	1677	1.44
8	A	1431	1422	7.76
9	A	1418	1410	3.34
10	A	1407	1399	0.34
11	A	1342	1334	0.17
12	A	1286	1279	0.68
13	A	1252	1245	0.05
14	A	1222	1215	0.14
15	A	1050	1043	0.28
16	A	1031	1025	1.36
17	A	1003	997	0.10
18	A	965	959	0.85
19	A	834	829	1.95
20	A	758	754	0.63
21	A	499	496	0.36
22	A	299	297	0.00
23	A	200	199	0.00
24	A	191	189	0.05
25	A	63	63	0.01
26	B	3054	3037	59.38
27	B	3048	3031	5.64
28	B	3043	3025	4.28
29	B	3006	2989	6.90
30	B	2967	2949	73.84
31	B	2947	2930	44.76
32	B	1430	1422	3.27
33	B	1418	1410	8.03
34	B	1399	1391	0.34
35	B	1380	1372	3.05
36	B	1341	1333	1.28
37	B	1266	1259	14.64
38	B	1233	1226	0.52
39	B	1135	1128	0.04
40	B	1052	1046	5.69
41	B	1026	1020	3.69
42	B	891	886	8.71
43	B	787	783	5.28
44	B	730	726	26.10
45	B	553	550	6.53
46	B	348	346	0.79
47	B	236	235	0.03
48	B	53	53	0.12

Unscaled Zero Point Vibrational Energy (zpe) 35187.1 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 34983.0 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 PBEPBE/cc-pVDZ

A	B	C
0.28994	0.04931	0.04700

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.675	0.848
C2	-0.006	-0.675	0.848
C3	-0.006	1.603	-0.339
C4	0.006	-1.603	-0.339
C5	-1.246	2.512	-0.365
C6	1.246	-2.512	-0.365
H7	0.002	1.181	1.831
H8	-0.002	-1.181	1.831
H9	0.062	1.031	-1.287
H10	-0.062	-1.031	-1.287
H11	0.904	2.245	-0.300
H12	-0.904	-2.245	-0.300
H13	-1.208	3.223	-1.215
H14	-2.177	1.915	-0.458
H15	-1.328	3.108	0.568
H16	1.208	-3.223	-1.215
H17	2.177	-1.915	-0.458
H18	1.328	-3.108	0.568

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3507	1.5055	2.5681	2.5321	3.6285	1.1058	2.1009	2.1650	2.7339	2.1415	3.2666	3.4955	2.8295	2.7884	4.5711	3.6230	4.0173
C2	1.3507		2.5681	1.5055	3.6285	2.5321	2.1009	1.1058	2.7339	2.1650	3.2666	2.1415	4.5711	3.6230	4.0173	3.4955	2.8295	2.7884
C3	1.5055	2.5681		3.2051	1.5381	4.3006	2.2099	3.5292	1.1095	2.8000	1.1142	3.9507	2.1996	2.1965	2.1988	5.0522	4.1413	4.9789
C4	2.5681	1.5055	3.2051		4.3006	1.5381	3.5292	2.2099	2.8000	1.1095	3.9507	1.1142	5.0522	4.1413	4.9789	2.1996	2.1965	2.1988
C5	2.5321	3.6285	1.5381	4.3006		5.6077	2.8549	4.4732	2.1800	3.8478	2.1678	4.7689	1.1091	1.1093	1.1103	6.2950	5.5964	6.2511
C6	3.6285	2.5321	4.3006	1.5381	5.6077		4.4732	2.8549	3.8478	2.1800	4.7689	2.1678	6.2950	5.5964	6.2511	1.1091	1.1093	1.1103
H7	1.1058	2.1009	2.2099	3.5292	2.8549	4.4732		2.3625	3.1223	3.8239	2.5468	4.1349	3.8614	3.2440	2.6600	5.4890	4.4223	4.6639
H8	2.1009	1.1058	3.5292	2.2099	4.4732	2.8549	2.3625		3.8239	3.1223	4.1349	2.5468	5.4890	4.4223	4.6639	3.8614	3.2440	2.6600
H9	2.1650	2.7339	1.1095	2.8000	2.1800	3.8478	3.1223	3.8239		2.0662	1.7765	3.5549	2.5335	2.5453	3.1119	4.4062	3.7203	4.7093
H10	2.7339	2.1650	2.8000	1.1095	3.8478	2.1800	3.8239	3.1223	2.0662		3.5549	1.7765	4.4062	3.7203	4.7093	2.5335	2.5453	3.1119
H11	2.1415	3.2666	1.1142	3.9507	2.1678	4.7689	2.5468	4.1349	1.7765	3.5549		4.8395	2.5006	3.1024	2.5453	5.5517	4.3526	5.4390
H12	3.2666	2.1415	3.9507	1.1142	4.7689	2.1678	4.1349	2.5468	3.5549	1.7765	4.8395		5.5517	4.3526	5.4390	2.5006	3.1024	2.5453
H13	3.4955	4.5711	2.1996	5.0522	1.1091	6.2950	3.8614	5.4890	2.5335	4.4062	2.5006	5.5517		1.7955	1.7908	6.8830	6.1985	7.0488
H14	2.8295	3.6230	2.1965	4.1413	1.1093	5.5964	3.2440	4.4223	2.5453	3.7203	3.1024	4.3526	1.7955		1.7881	6.1985	5.7983	6.2099
H15	2.7884	4.0173	2.1988	4.9789	1.1103	6.2511	2.6600	4.6639	3.1119	4.7093	2.5453	5.4390	1.7908	1.7881		7.0488	6.2099	6.7595
H16	4.5711	3.4955	5.0522	2.1996	6.2950	1.1091	5.4890	3.8614	4.4062	2.5335	5.5517	2.5006	6.8830	6.1985	7.0488		1.7955	1.7908
H17	3.6230	2.8295	4.1413	2.1965	5.5964	1.1093	4.4223	3.2440	3.7203	2.5453	4.3526	3.1024	6.1985	5.7983	6.2099	1.7955		1.7881
H18	4.0173	2.7884	4.9789	2.1988	6.2511	1.1103	4.6639	2.6600	4.7093	3.1119	5.4390	2.5453	7.0488	6.2099	6.7595	1.7908	1.7881

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	128.008	C1	C2	H8	117.223
C1	C3	C5	112.589	C1	C3	H9	110.859
C1	C3	H11	108.739	C2	C1	C3	128.008
C2	C1	H7	117.223	C2	C4	C6	112.589
C2	C4	H10	110.859	C2	C4	H12	108.739
C3	C1	H7	114.754	C3	C5	H13	111.350
C3	C5	H14	111.097	C3	C5	H15	111.213
C4	C2	H8	114.754	C4	C6	H16	111.350
C4	C6	H17	111.097	C4	C6	H18	111.213
C5	C3	H9	109.785	C5	C3	H11	108.579
C6	C4	H10	109.785	C6	C4	H12	108.579
H9	C3	H11	106.047	H10	C4	H12	106.047
H13	C5	H14	108.071	H13	C5	H15	107.590
H14	C5	H15	107.339	H16	C6	H17	108.071
H16	C6	H18	107.590	H17	C6	H18	107.339

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.045
2	C	-0.045
3	C	-0.026
4	C	-0.026
5	C	-0.062
6	C	-0.062
7	H	-0.015
8	H	-0.015
9	H	0.017
10	H	0.017
11	H	0.035
12	H	0.035
13	H	0.026
14	H	0.038
15	H	0.032
16	H	0.026
17	H	0.038
18	H	0.032

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	-0.277	0.277
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.502	0.457	0.000
y	0.457	-38.486	0.000
z	0.000	0.000	-39.383

Traceless
	x	y	z
x	-2.568	0.457	0.000
y	0.457	1.957	0.000
z	0.000	0.000	0.611

Polar
3z²-r²	1.221
x²-y²	-3.017
xy	0.457
xz	0.000
yz	0.000

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

	x	y	z
x	8.480	-1.174	0.000
y	-1.174	14.093	0.000
z	0.000	0.000	9.597

<r²> (average value of r²) Å²

<r²>	261.276
(<r²>)^1/2	16.164

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

using model chemistry: PBEPBE/cc-pVDZ

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: PBEPBE/cc-pVDZ

States and conformations

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