CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/cc-pVTZ

	hartrees
Energy at 0K	-235.630317
Energy at 298.15K	-235.642676
HF Energy	-235.630317
Nuclear repulsion energy	231.497948

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3025	46.55
2	A	3123	3001	0.02
3	A	3119	2998	66.04
4	A	3094	2973	0.87
5	A	3044	2925	0.14
6	A	3030	2912	5.34
7	A	1746	1678	1.66
8	A	1501	1443	11.42
9	A	1490	1432	3.53
10	A	1481	1423	0.34
11	A	1403	1348	0.21
12	A	1344	1292	0.14
13	A	1303	1253	0.06
14	A	1273	1223	0.14
15	A	1094	1051	0.50
16	A	1072	1031	1.05
17	A	1037	997	0.04
18	A	1014	974	1.21
19	A	857	823	1.62
20	A	780	750	0.85
21	A	519	499	0.31
22	A	304	292	0.00
23	A	206	198	0.00
24	A	197	190	0.05
25	A	60	58	0.01
26	B	3125	3004	37.91
27	B	3122	3000	35.40
28	B	3116	2994	1.48
29	B	3084	2964	4.49
30	B	3043	2925	67.60
31	B	3029	2911	38.21
32	B	1499	1441	3.73
33	B	1490	1432	9.81
34	B	1472	1415	1.44
35	B	1441	1385	4.37
36	B	1402	1347	4.55
37	B	1325	1273	7.31
38	B	1284	1234	0.35
39	B	1180	1134	0.07
40	B	1096	1053	7.31
41	B	1052	1011	3.71
42	B	918	882	9.01
43	B	811	780	5.96
44	B	758	728	33.19
45	B	567	545	6.42
46	B	357	343	1.09
47	B	236	227	0.03
48	B	52	50	0.12

Unscaled Zero Point Vibrational Energy (zpe) 36348.6 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 34931.0 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 PBE1PBE/cc-pVTZ

A	B	C
0.29646	0.05034	0.04798

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

Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.665	0.839
C2	-0.004	-0.665	0.839
C3	-0.004	1.586	-0.338
C4	0.004	-1.586	-0.338
C5	-1.236	2.487	-0.359
C6	1.236	-2.487	-0.359
H7	0.001	1.164	1.807
H8	-0.001	-1.164	1.807
H9	0.059	1.026	-1.273
H10	-0.059	-1.026	-1.273
H11	0.891	2.217	-0.298
H12	-0.891	-2.217	-0.298
H13	-1.200	3.188	-1.196
H14	-2.150	1.896	-0.451
H15	-1.312	3.070	0.562
H16	1.200	-3.188	-1.196
H17	2.150	-1.896	-0.451
H18	1.312	-3.070	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		1.3307	1.4944	2.5408	2.5083	3.5901	1.0887	2.0695	2.1425	2.7058	2.1183	3.2255	3.4570	2.7958	2.7553	4.5182	3.5811	3.9672
C2	1.3307		2.5408	1.4944	3.5901	2.5083	2.0695	1.0887	2.7058	2.1425	3.2255	2.1183	4.5182	3.5811	3.9672	3.4570	2.7958	2.7553
C3	1.4944	2.5408		3.1730	1.5261	4.2579	2.1858	3.4876	1.0917	2.7749	1.0964	3.9062	2.1745	2.1705	2.1728	4.9978	4.0959	4.9217
C4	2.5408	1.4944	3.1730		4.2579	1.5261	3.4876	2.1858	2.7749	1.0917	3.9062	1.0964	4.9978	4.0959	4.9217	2.1745	2.1705	2.1728
C5	2.5083	3.5901	1.5261	4.2579		5.5541	2.8234	4.4208	2.1556	3.8154	2.1457	4.7171	1.0919	1.0918	1.0927	6.2316	5.5387	6.1821
C6	3.5901	2.5083	4.2579	1.5261	5.5541		4.4208	2.8234	3.8154	2.1556	4.7171	2.1457	6.2316	5.5387	6.1821	1.0919	1.0918	1.0927
H7	1.0887	2.0695	2.1858	3.4876	2.8234	4.4208		2.3278	3.0827	3.7787	2.5160	4.0813	3.8145	3.2027	2.6281	5.4209	4.3673	4.6036
H8	2.0695	1.0887	3.4876	2.1858	4.4208	2.8234	2.3278		3.7787	3.0827	4.0813	2.5160	5.4209	4.3673	4.6036	3.8145	3.2027	2.6281
H9	2.1425	2.7058	1.0917	2.7749	2.1556	3.8154	3.0827	3.7787		2.0550	1.7502	3.5175	2.5029	2.5120	3.0697	4.3659	3.6850	4.6592
H10	2.7058	2.1425	2.7749	1.0917	3.8154	2.1556	3.7787	3.0827	2.0550		3.5175	1.7502	4.3659	3.6850	4.6592	2.5029	2.5120	3.0697
H11	2.1183	3.2255	1.0964	3.9062	2.1457	4.7171	2.5160	4.0813	1.7502	3.5175		4.7798	2.4739	3.0620	2.5143	5.4880	4.3039	5.3731
H12	3.2255	2.1183	3.9062	1.0964	4.7171	2.1457	4.0813	2.5160	3.5175	1.7502	4.7798		5.4880	4.3039	5.3731	2.4739	3.0620	2.5143
H13	3.4570	4.5182	2.1745	4.9978	1.0919	6.2316	3.8145	5.4209	2.5029	4.3659	2.4739	5.4880		1.7684	1.7649	6.8120	6.1329	6.9681
H14	2.7958	3.5811	2.1705	4.0959	1.0918	5.5387	3.2027	4.3673	2.5120	3.6850	3.0620	4.3039	1.7684		1.7622	6.1329	5.7321	6.1373
H15	2.7553	3.9672	2.1728	4.9217	1.0927	6.1821	2.6281	4.6036	3.0697	4.6592	2.5143	5.3731	1.7649	1.7622		6.9681	6.1373	6.6771
H16	4.5182	3.4570	4.9978	2.1745	6.2316	1.0919	5.4209	3.8145	4.3659	2.5029	5.4880	2.4739	6.8120	6.1329	6.9681		1.7684	1.7649
H17	3.5811	2.7958	4.0959	2.1705	5.5387	1.0918	4.3673	3.2027	3.6850	2.5120	4.3039	3.0620	6.1329	5.7321	6.1373	1.7684		1.7622
H18	3.9672	2.7553	4.9217	2.1728	6.1821	1.0927	4.6036	2.6281	4.6592	3.0697	5.3731	2.5143	6.9681	6.1373	6.6771	1.7649	1.7622

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	128.049	C1	C2	H8	117.252
C1	C3	C5	112.283	C1	C3	H9	110.926
C1	C3	H11	108.723	C2	C1	C3	128.049
C2	C1	H7	117.252	C2	C4	C6	112.283
C2	C4	H10	110.926	C2	C4	H12	108.723
C3	C1	H7	114.691	C3	C5	H13	111.235
C3	C5	H14	110.928	C3	C5	H15	111.052
C4	C2	H8	114.691	C4	C6	H16	111.235
C4	C6	H17	110.928	C4	C6	H18	111.052
C5	C3	H9	109.750	C5	C3	H11	108.703
C6	C4	H10	109.750	C6	C4	H12	108.703
H9	C3	H11	106.243	H10	C4	H12	106.243
H13	C5	H14	108.152	H13	C5	H15	107.774
H14	C5	H15	107.545	H16	C6	H17	108.152
H16	C6	H18	107.774	H17	C6	H18	107.545

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.141
2	C	-0.141
3	C	-0.156
4	C	-0.156
5	C	-0.295
6	C	-0.295
7	H	0.107
8	H	0.107
9	H	0.090
10	H	0.090
11	H	0.100
12	H	0.100
13	H	0.099
14	H	0.101
15	H	0.095
16	H	0.099
17	H	0.101
18	H	0.095

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	-0.287	0.287
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.695	0.581	0.000
y	0.581	-38.472	0.000
z	0.000	0.000	-39.208

Traceless
	x	y	z
x	-2.855	0.581	0.000
y	0.581	1.980	0.000
z	0.000	0.000	0.876

Polar
3z²-r²	1.751
x²-y²	-3.223
xy	0.581
xz	0.000
yz	0.000

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

	x	y	z
x	9.197	-1.208	0.000
y	-1.208	14.193	0.000
z	0.000	0.000	9.798

<r²> (average value of r²) Å²

<r²>	256.282
(<r²>)^1/2	16.009

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

using model chemistry: PBE1PBE/cc-pVTZ

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/cc-pVTZ

States and conformations

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