CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-235.549388
Energy at 298.15K	-235.561566
HF Energy	-235.549388
Nuclear repulsion energy	229.620475

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3058	3026	71.72
2	A	3042	3010	0.64
3	A	3036	3005	78.30
4	A	3006	2974	4.14
5	A	2966	2935	0.39
6	A	2945	2915	6.12
7	A	1679	1662	1.23
8	A	1477	1462	12.38
9	A	1467	1452	5.39
10	A	1455	1440	0.77
11	A	1372	1357	0.16
12	A	1306	1292	0.13
13	A	1275	1262	0.11
14	A	1244	1231	0.19
15	A	1060	1049	0.73
16	A	1047	1036	1.53
17	A	1000	989	0.30
18	A	961	951	0.96
19	A	832	823	1.82
20	A	761	753	0.71
21	A	503	498	0.32
22	A	299	296	0.00
23	A	203	201	0.01
24	A	192	190	0.03
25	A	60	60	0.02
26	B	3042	3011	91.58
27	B	3037	3005	2.08
28	B	3031	2999	5.93
29	B	2995	2964	7.38
30	B	2966	2935	84.72
31	B	2944	2913	51.21
32	B	1476	1460	4.99
33	B	1467	1452	11.41
34	B	1444	1429	2.28
35	B	1402	1387	6.14
36	B	1370	1355	4.91
37	B	1288	1275	8.50
38	B	1257	1244	0.39
39	B	1147	1135	0.23
40	B	1065	1054	6.20
41	B	1019	1009	3.98
42	B	894	884	8.74
43	B	793	784	5.80
44	B	728	721	37.79
45	B	552	546	6.29
46	B	351	347	1.22
47	B	236	233	0.06
48	B	52	52	0.11

Unscaled Zero Point Vibrational Energy (zpe) 35400.1 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 35032.0 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/6-311G*

A	B	C
0.28821	0.04969	0.04740

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.672	0.849
C2	-0.006	-0.672	0.849
C3	-0.006	1.602	-0.333
C4	0.006	-1.602	-0.333
C5	-1.263	2.488	-0.371
C6	1.263	-2.488	-0.371
H7	0.002	1.176	1.826
H8	-0.002	-1.176	1.826
H9	0.081	1.043	-1.279
H10	-0.081	-1.043	-1.279
H11	0.886	2.255	-0.283
H12	-0.886	-2.255	-0.283
H13	-1.229	3.196	-1.214
H14	-2.173	1.878	-0.474
H15	-1.364	3.077	0.555
H16	1.229	-3.196	-1.214
H17	2.173	-1.878	-0.474
H18	1.364	-3.077	0.555

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3445	1.5041	2.5632	2.5286	3.6130	1.0991	2.0905	2.1610	2.7343	2.1359	3.2630	3.4857	2.8202	2.7837	4.5514	3.5987	3.9989
C2	1.3445		2.5632	1.5041	3.6130	2.5286	2.0905	1.0991	2.7343	2.1610	3.2630	2.1359	4.5514	3.5987	3.9989	3.4857	2.8202	2.7837
C3	1.5041	2.5632		3.2043	1.5381	4.2826	2.2007	3.5184	1.1019	2.8100	1.1066	3.9568	2.1937	2.1895	2.1934	5.0324	4.1085	4.9563
C4	2.5632	1.5041	3.2043		4.2826	1.5381	3.5184	2.2007	2.8100	1.1019	3.9568	1.1066	5.0324	4.1085	4.9563	2.1937	2.1895	2.1934
C5	2.5286	3.6130	1.5381	4.2826		5.5803	2.8540	4.4540	2.1725	3.8326	2.1630	4.7590	1.1015	1.1010	1.1021	6.2635	5.5569	6.2236
C6	3.6130	2.5286	4.2826	1.5381	5.5803		4.4540	2.8540	3.8326	2.1725	4.7590	2.1630	6.2635	5.5569	6.2236	1.1015	1.1010	1.1021
H7	1.0991	2.0905	2.2007	3.5184	2.8540	4.4540		2.3518	3.1084	3.8169	2.5287	4.1242	3.8516	3.2425	2.6640	5.4644	4.3966	4.6434
H8	2.0905	1.0991	3.5184	2.2007	4.4540	2.8540	2.3518		3.8169	3.1084	4.1242	2.5287	5.4644	4.3966	4.6434	3.8516	3.2425	2.6640
H9	2.1610	2.7343	1.1019	2.8100	2.1725	3.8326	3.1084	3.8169		2.0923	1.7630	3.5784	2.5215	2.5355	3.0971	4.3924	3.6819	4.6890
H10	2.7343	2.1610	2.8100	1.1019	3.8326	2.1725	3.8169	3.1084	2.0923		3.5784	1.7630	4.3924	3.6819	4.6890	2.5215	2.5355	3.0971
H11	2.1359	3.2630	1.1066	3.9568	2.1630	4.7590	2.5287	4.1242	1.7630	3.5784		4.8460	2.4949	3.0884	2.5381	5.5410	4.3332	5.4193
H12	3.2630	2.1359	3.9568	1.1066	4.7590	2.1630	4.1242	2.5287	3.5784	1.7630	4.8460		5.5410	4.3332	5.4193	2.4949	3.0884	2.5381
H13	3.4857	4.5514	2.1937	5.0324	1.1015	6.2635	3.8516	5.4644	2.5215	4.3924	2.4949	5.5410		1.7823	1.7778	6.8489	6.1540	7.0152
H14	2.8202	3.5987	2.1895	4.1085	1.1010	5.5569	3.2425	4.3966	2.5355	3.6819	3.0884	4.3332	1.7823		1.7756	6.1540	5.7447	6.1749
H15	2.7837	3.9989	2.1934	4.9563	1.1021	6.2236	2.6640	4.6434	3.0971	4.6890	2.5381	5.4193	1.7778	1.7756		7.0152	6.1749	6.7326
H16	4.5514	3.4857	5.0324	2.1937	6.2635	1.1015	5.4644	3.8516	4.3924	2.5215	5.5410	2.4949	6.8489	6.1540	7.0152		1.7823	1.7778
H17	3.5987	2.8202	4.1085	2.1895	5.5569	1.1010	4.3966	3.2425	3.6819	2.5355	4.3332	3.0884	6.1540	5.7447	6.1749	1.7823		1.7756
H18	3.9989	2.7837	4.9563	2.1934	6.2236	1.1021	4.6434	2.6640	4.6890	3.0971	5.4193	2.5381	7.0152	6.1749	6.7326	1.7778	1.7756

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	128.182	C1	C2	H8	117.272
C1	C3	C5	112.434	C1	C3	H9	111.101
C1	C3	H11	108.843	C2	C1	C3	128.182
C2	C1	H7	117.272	C2	C4	C6	112.434
C2	C4	H10	111.101	C2	C4	H12	108.843
C3	C1	H7	114.532	C3	C5	H13	111.343
C3	C5	H14	111.035	C3	C5	H15	111.277
C4	C2	H8	114.532	C4	C6	H16	111.343
C4	C6	H17	111.035	C4	C6	H18	111.277
C5	C3	H9	109.642	C5	C3	H11	108.647
C6	C4	H10	109.642	C6	C4	H12	108.647
H9	C3	H11	105.932	H10	C4	H12	105.932
H13	C5	H14	108.037	H13	C5	H15	107.564
H14	C5	H15	107.404	H16	C6	H17	108.037
H16	C6	H18	107.564	H17	C6	H18	107.404

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.154
2	C	-0.154
3	C	-0.471
4	C	-0.471
5	C	-0.633
6	C	-0.633
7	H	0.180
8	H	0.180
9	H	0.214
10	H	0.214
11	H	0.220
12	H	0.220
13	H	0.213
14	H	0.220
15	H	0.212
16	H	0.213
17	H	0.220
18	H	0.212

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	-0.230	0.230
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.275	0.628	0.000
y	0.628	-38.961	0.000
z	0.000	0.000	-39.482

Traceless
	x	y	z
x	-3.053	0.628	0.000
y	0.628	1.918	0.000
z	0.000	0.000	1.136

Polar
3z²-r²	2.272
x²-y²	-3.314
xy	0.628
xz	0.000
yz	0.000

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

	x	y	z
x	8.729	-1.180	0.000
y	-1.180	14.083	0.000
z	0.000	0.000	9.620

<r²> (average value of r²) Å²

<r²>	259.829
(<r²>)^1/2	16.119

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

using model chemistry: PBEPBE/6-311G*

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/6-311G*

States and conformations

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