CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31+G**

	hartrees
Energy at 0K	-235.526143
Energy at 298.15K	-235.538283
HF Energy	-235.526143
Nuclear repulsion energy	228.997429

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3075	3040	56.93
2	A	3058	3023	0.73
3	A	3052	3017	68.18
4	A	3020	2986	6.02
5	A	2974	2940	0.33
6	A	2955	2922	8.45
7	A	1673	1654	2.81
8	A	1461	1445	12.71
9	A	1453	1436	4.33
10	A	1441	1425	0.66
11	A	1363	1347	0.29
12	A	1297	1282	0.29
13	A	1263	1248	0.16
14	A	1233	1219	0.27
15	A	1053	1041	0.67
16	A	1039	1027	1.37
17	A	997	986	0.31
18	A	962	951	0.91
19	A	831	821	1.58
20	A	759	751	0.82
21	A	497	492	0.22
22	A	296	293	0.00
23	A	201	199	0.00
24	A	191	188	0.05
25	A	61	61	0.02
26	B	3058	3023	72.53
27	B	3053	3019	2.07
28	B	3049	3014	3.41
29	B	3012	2978	5.57
30	B	2974	2940	83.43
31	B	2954	2920	44.13
32	B	1460	1444	4.03
33	B	1453	1436	12.30
34	B	1432	1416	1.42
35	B	1392	1376	5.63
36	B	1361	1345	4.60
37	B	1277	1263	9.87
38	B	1241	1227	0.31
39	B	1140	1127	0.15
40	B	1058	1046	7.01
41	B	1017	1006	4.07
42	B	890	880	9.33
43	B	790	781	6.41
44	B	726	718	39.74
45	B	551	545	6.31
46	B	348	344	1.25
47	B	234	231	0.06
48	B	52	51	0.18

Unscaled Zero Point Vibrational Energy (zpe) 35362.1 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 34959.0 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/6-31+G**

A	B	C
0.29118	0.04915	0.04686

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

Geometric Data calculated at PBEPBE/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.676	0.846
C2	-0.005	-0.676	0.846
C3	-0.005	1.605	-0.339
C4	0.005	-1.605	-0.339
C5	-1.246	2.519	-0.363
C6	1.246	-2.519	-0.363
H7	0.002	1.179	1.824
H8	-0.002	-1.179	1.824
H9	0.058	1.040	-1.285
H10	-0.058	-1.040	-1.285
H11	0.901	2.243	-0.301
H12	-0.901	-2.243	-0.301
H13	-1.204	3.227	-1.208
H14	-2.171	1.925	-0.459
H15	-1.325	3.108	0.567
H16	1.204	-3.227	-1.208
H17	2.171	-1.925	-0.459
H18	1.325	-3.108	0.567

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3512	1.5068	2.5708	2.5349	3.6342	1.0999	2.0964	2.1624	2.7363	2.1386	3.2636	3.4917	2.8280	2.7860	4.5705	3.6273	4.0168
C2	1.3512		2.5708	1.5068	3.6342	2.5349	2.0964	1.0999	2.7363	2.1624	3.2636	2.1386	4.5705	3.6273	4.0168	3.4917	2.8280	2.7860
C3	1.5068	2.5708		3.2110	1.5414	4.3098	2.2054	3.5260	1.1033	2.8097	1.1080	3.9512	2.1961	2.1926	2.1954	5.0568	4.1486	4.9803
C4	2.5708	1.5068	3.2110		4.3098	1.5414	3.5260	2.2054	2.8097	1.1033	3.9512	1.1080	5.0568	4.1486	4.9803	2.1961	2.1926	2.1954
C5	2.5349	3.6342	1.5414	4.3098		5.6202	2.8532	4.4726	2.1762	3.8631	2.1658	4.7741	1.1031	1.1028	1.1038	6.3034	5.6062	6.2555
C6	3.6342	2.5349	4.3098	1.5414	5.6202		4.4726	2.8532	3.8631	2.1762	4.7741	2.1658	6.3034	5.6062	6.2555	1.1031	1.1028	1.1038
H7	1.0999	2.0964	2.2054	3.5260	2.8532	4.4726		2.3573	3.1125	3.8198	2.5407	4.1274	3.8530	3.2391	2.6578	5.4819	4.4214	4.6589
H8	2.0964	1.0999	3.5260	2.2054	4.4726	2.8532	2.3573		3.8198	3.1125	4.1274	2.5407	5.4819	4.4214	4.6589	3.8530	3.2391	2.6578
H9	2.1624	2.7363	1.1033	2.8097	2.1762	3.8631	3.1125	3.8198		2.0829	1.7680	3.5584	2.5265	2.5359	3.1007	4.4191	3.7330	4.7154
H10	2.7363	2.1624	2.8097	1.1033	3.8631	2.1762	3.8198	3.1125	2.0829		3.5584	1.7680	4.4191	3.7330	4.7154	2.5265	2.5359	3.1007
H11	2.1386	3.2636	1.1080	3.9512	2.1658	4.7741	2.5407	4.1274	1.7680	3.5584		4.8335	2.4948	3.0921	2.5403	5.5529	4.3595	5.4368
H12	3.2636	2.1386	3.9512	1.1080	4.7741	2.1658	4.1274	2.5407	3.5584	1.7680	4.8335		5.5529	4.3595	5.4368	2.4948	3.0921	2.5403
H13	3.4917	4.5705	2.1961	5.0568	1.1031	6.3034	3.8530	5.4819	2.5265	4.4191	2.4948	5.5529		1.7864	1.7824	6.8893	6.2044	7.0482
H14	2.8280	3.6273	2.1926	4.1486	1.1028	5.6062	3.2391	4.4214	2.5359	3.7330	3.0921	4.3595	1.7864		1.7797	6.2044	5.8024	6.2127
H15	2.7860	4.0168	2.1954	4.9803	1.1038	6.2555	2.6578	4.6589	3.1007	4.7154	2.5403	5.4368	1.7824	1.7797		7.0482	6.2127	6.7567
H16	4.5705	3.4917	5.0568	2.1961	6.3034	1.1031	5.4819	3.8530	4.4191	2.5265	5.5529	2.4948	6.8893	6.2044	7.0482		1.7864	1.7824
H17	3.6273	2.8280	4.1486	2.1926	5.6062	1.1028	4.4214	3.2391	3.7330	2.5359	4.3595	3.0921	6.2044	5.8024	6.2127	1.7864		1.7797
H18	4.0168	2.7860	4.9803	2.1954	6.2555	1.1038	4.6589	2.6578	4.7154	3.1007	5.4368	2.5403	7.0482	6.2127	6.7567	1.7824	1.7797

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	128.104	C1	C2	H8	117.216
C1	C3	C5	112.525	C1	C3	H9	110.937
C1	C3	H11	108.788	C2	C1	C3	128.104
C2	C1	H7	117.216	C2	C4	C6	112.525
C2	C4	H10	110.937	C2	C4	H12	108.788
C3	C1	H7	114.671	C3	C5	H13	111.208
C3	C5	H14	110.953	C3	C5	H15	111.109
C4	C2	H8	114.671	C4	C6	H16	111.208
C4	C6	H17	110.953	C4	C6	H18	111.109
C5	C3	H9	109.631	C5	C3	H11	108.565
C6	C4	H10	109.631	C6	C4	H12	108.565
H9	C3	H11	106.164	H10	C4	H12	106.164
H13	C5	H14	108.162	H13	C5	H15	107.731
H14	C5	H15	107.522	H16	C6	H17	108.162
H16	C6	H18	107.731	H17	C6	H18	107.522

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.114
2	C	-0.114
3	C	-0.208
4	C	-0.208
5	C	-0.642
6	C	-0.642
7	H	0.133
8	H	0.133
9	H	0.149
10	H	0.149
11	H	0.171
12	H	0.171
13	H	0.167
14	H	0.175
15	H	0.169
16	H	0.167
17	H	0.175
18	H	0.169

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	-0.331	0.331
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.518	0.516	0.000
y	0.516	-38.987	0.000
z	0.000	0.000	-39.946

Traceless
	x	y	z
x	-3.052	0.516	0.000
y	0.516	2.245	0.000
z	0.000	0.000	0.807

Polar
3z²-r²	1.614
x²-y²	-3.531
xy	0.516
xz	0.000
yz	0.000

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

	x	y	z
x	9.764	-1.265	0.000
y	-1.265	14.889	0.000
z	0.000	0.000	10.201

<r²> (average value of r²) Å²

<r²>	262.154
(<r²>)^1/2	16.191

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

using model chemistry: PBEPBE/6-31+G**

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/6-31+G**

States and conformations

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