CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CI	¹A_G

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-235.721400
Energy at 298.15K	-235.733449
HF Energy	-235.721400
Nuclear repulsion energy	225.596619

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3064	3012	0.00
2	A_g	3059	3007	0.00
3	A_g	3056	3004	0.00
4	A_g	3012	2960	0.00
5	A_g	2981	2930	0.00
6	A_g	2959	2908	0.00
7	A_g	1693	1664	0.00
8	A_g	1480	1455	0.00
9	A_g	1474	1449	0.00
10	A_g	1457	1432	0.00
11	A_g	1383	1359	0.00
12	A_g	1314	1291	0.00
13	A_g	1303	1281	0.00
14	A_g	1259	1237	0.00
15	A_g	1162	1142	0.00
16	A_g	1059	1041	0.00
17	A_g	988	971	0.00
18	A_g	890	875	0.00
19	A_g	811	797	0.00
20	A_g	739	727	0.00
21	A_g	463	455	0.00
22	A_g	318	312	0.00
23	A_g	231	227	0.00
24	A_g	117	115	0.00
25	A_u	3067	3014	131.83
26	A_u	3063	3011	84.40
27	A_u	3056	3003	54.12
28	A_u	3011	2959	21.45
29	A_u	2981	2930	101.61
30	A_u	2958	2907	80.57
31	A_u	1481	1455	9.60
32	A_u	1474	1449	14.98
33	A_u	1456	1431	6.42
34	A_u	1383	1359	3.40
35	A_u	1355	1331	3.49
36	A_u	1292	1269	13.86
37	A_u	1240	1219	0.79
38	A_u	1097	1078	2.17
39	A_u	1064	1046	3.44
40	A_u	1022	1004	7.78
41	A_u	967	950	39.43
42	A_u	890	875	7.97
43	A_u	782	769	5.37
44	A_u	478	470	2.00
45	A_u	317	311	0.86
46	A_u	184	181	0.29
47	A_u	114	112	0.97
48	A_u	47	46	0.18

Unscaled Zero Point Vibrational Energy (zpe) 35524.0 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 34913.0 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 B97D3/6-31+G**

A	B	C
0.43871	0.04144	0.04031

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.009	-0.672
C2	-0.003	-0.009	0.672
C3	1.233	0.004	-1.542
C4	-1.233	-0.004	1.542
C5	1.310	-1.239	-2.452
C6	-1.310	1.239	2.452
H7	-0.958	0.006	-1.202
H8	0.958	-0.006	1.202
H9	1.236	0.907	-2.176
H10	2.132	0.060	-0.910
H11	-1.236	-0.907	2.176
H12	-2.132	-0.060	0.910
H13	2.197	-1.201	-3.100
H14	1.360	-2.158	-1.851
H15	0.422	-1.309	-3.098
H16	-2.197	1.201	3.100
H17	-1.360	2.158	1.851
H18	-0.422	1.309	3.098

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3447	1.5063	2.5354	2.5363	3.6049	1.0970	2.1035	2.1425	2.1432	3.2386	2.6578	3.4891	2.8152	2.7925	4.5267	3.5833	4.0107
C2	1.3447		2.5354	1.5063	3.6049	2.5363	2.1035	1.0970	3.2386	2.6578	2.1425	2.1432	4.5267	3.5833	4.0107	3.4891	2.8152	2.7925
C3	1.5063	2.5354		3.9479	1.5424	4.8926	2.2171	2.7570	1.1037	1.1008	4.5552	4.1634	2.1935	2.1874	2.1916	5.8943	4.7822	5.0960
C4	2.5354	1.5063	3.9479		4.8926	1.5424	2.7570	2.2171	4.5552	4.1634	1.1037	1.1008	5.8943	4.7822	5.0960	2.1935	2.1874	2.1916
C5	2.5363	3.6049	1.5424	4.8926		6.0866	2.8733	3.8719	2.1649	2.1778	5.2926	4.9532	1.0993	1.0989	1.0999	7.0054	6.0973	6.3477
C6	3.6049	2.5363	4.8926	1.5424	6.0866		3.8719	2.8733	5.2926	4.9532	2.1649	2.1778	7.0054	6.0973	6.3477	1.0993	1.0989	1.0999
H7	1.0970	2.1035	2.2171	2.7570	2.8733	3.8719		3.0738	2.5649	3.1045	3.5100	2.4164	3.8750	3.2364	2.6892	4.6334	3.7565	4.5246
H8	2.1035	1.0970	2.7570	2.2171	3.8719	2.8733	3.0738		3.5100	2.4164	2.5649	3.1045	4.6334	3.7565	4.5246	3.8750	3.2364	2.6892
H9	2.1425	3.2386	1.1037	4.5552	2.1649	5.2926	2.5649	3.5100		1.7676	5.3244	4.6694	2.4945	3.0845	2.5348	6.3018	4.9520	5.5434
H10	2.1432	2.6578	1.1008	4.1634	2.1778	4.9532	3.1045	2.4164	1.7676		4.6694	4.6375	2.5288	2.5303	3.0964	6.0099	4.9205	4.9138
H11	3.2386	2.1425	4.5552	1.1037	5.2926	2.1649	3.5100	2.5649	5.3244	4.6694		1.7676	6.3018	4.9520	5.5434	2.4945	3.0845	2.5348
H12	2.6578	2.1432	4.1634	1.1008	4.9532	2.1778	2.4164	3.1045	4.6694	4.6375	1.7676		6.0099	4.9205	4.9138	2.5288	2.5303	3.0964
H13	3.4891	4.5267	2.1935	5.8943	1.0993	7.0054	3.8750	4.6334	2.4945	2.5288	6.3018	6.0099		1.7820	1.7776	7.9700	6.9603	7.1820
H14	2.8152	3.5833	2.1874	4.7822	1.0989	6.0973	3.2364	3.7565	3.0845	2.5303	4.9520	4.9205	1.7820		1.7754	6.9603	6.3026	6.2999
H15	2.7925	4.0107	2.1916	5.0960	1.0999	6.3477	2.6892	4.5246	2.5348	3.0964	5.5434	4.9138	1.7776	1.7754		7.1820	6.2999	6.7793
H16	4.5267	3.4891	5.8943	2.1935	7.0054	1.0993	4.6334	3.8750	6.3018	6.0099	2.4945	2.5288	7.9700	6.9603	7.1820		1.7820	1.7776
H17	3.5833	2.8152	4.7822	2.1874	6.0973	1.0989	3.7565	3.2364	4.9520	4.9205	3.0845	2.5303	6.9603	6.3026	6.2999	1.7820		1.7754
H18	4.0107	2.7925	5.0960	2.1916	6.3477	1.0999	4.5246	2.6892	5.5434	4.9138	2.5348	3.0964	7.1820	6.2999	6.7793	1.7776	1.7754

picture of (E)-hex-3-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.474	C1	C2	H8	118.616
C1	C3	C5	112.587	C1	C3	H9	109.376
C1	C3	H10	109.602	C2	C1	C3	125.474
C2	C1	H7	118.616	C2	C4	C6	112.587
C2	C4	H11	109.376	C2	C4	H12	109.602
C3	C1	H7	115.897	C3	C5	H13	111.154
C3	C5	H14	110.702	C3	C5	H15	110.973
C4	C2	H8	115.897	C4	C6	H16	111.154
C4	C6	H17	110.702	C4	C6	H18	110.973
C5	C3	H9	108.664	C5	C3	H10	109.828
C6	C4	H11	108.664	C6	C4	H12	109.828
H9	C3	H10	106.600	H11	C4	H12	106.600
H13	C5	H14	108.322	H13	C5	H15	107.860
H14	C5	H15	107.699	H16	C6	H17	108.322
H16	C6	H18	107.860	H17	C6	H18	107.699

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.099
2	C	-0.099
3	C	-0.188
4	C	-0.188
5	C	-0.586
6	C	-0.586
7	H	0.120
8	H	0.120
9	H	0.151
10	H	0.141
11	H	0.151
12	H	0.141
13	H	0.150
14	H	0.159
15	H	0.151
16	H	0.150
17	H	0.159
18	H	0.151

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	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.302	-0.068	-0.082
y	-0.068	-42.363	-0.586
z	-0.082	-0.586	-39.076

Traceless
	x	y	z
x	1.418	-0.068	-0.082
y	-0.068	-3.174	-0.586
z	-0.082	-0.586	1.757

Polar
3z²-r²	3.514
x²-y²	3.061
xy	-0.068
xz	-0.082
yz	-0.586

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

	x	y	z
x	10.785	-0.411	-1.994
y	-0.411	9.700	1.147
z	-1.994	1.147	14.351

<r²> (average value of r²) Å²

<r²>	292.716
(<r²>)^1/2	17.109

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

using model chemistry: B97D3/6-31+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 ((E)-hex-3-ene)

using model chemistry: B97D3/6-31+G**

States and conformations

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