CCCBDB calculation results Page

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

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-235.781316
Energy at 298.15K	-235.793402
HF Energy	-235.781316
Nuclear repulsion energy	226.326944

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3052	3009	0.00
2	A_g	3049	3005	0.00
3	A_g	3045	3001	0.00
4	A_g	3003	2960	0.00
5	A_g	2977	2934	0.00
6	A_g	2954	2911	0.00
7	A_g	1691	1667	0.00
8	A_g	1480	1459	0.00
9	A_g	1472	1451	0.00
10	A_g	1457	1436	0.00
11	A_g	1383	1363	0.00
12	A_g	1317	1298	0.00
13	A_g	1308	1290	0.00
14	A_g	1263	1245	0.00
15	A_g	1164	1147	0.00
16	A_g	1064	1048	0.00
17	A_g	985	970	0.00
18	A_g	892	879	0.00
19	A_g	818	806	0.00
20	A_g	742	731	0.00
21	A_g	464	457	0.00
22	A_g	319	315	0.00
23	A_g	229	226	0.00
24	A_g	118	116	0.00
25	A_u	3057	3013	117.65
26	A_u	3052	3008	81.20
27	A_u	3045	3001	53.75
28	A_u	3001	2958	18.59
29	A_u	2977	2934	86.96
30	A_u	2953	2911	70.58
31	A_u	1480	1459	8.75
32	A_u	1472	1451	13.26
33	A_u	1455	1435	6.83
34	A_u	1383	1363	2.97
35	A_u	1355	1336	3.16
36	A_u	1297	1278	12.45
37	A_u	1244	1226	0.60
38	A_u	1097	1081	2.56
39	A_u	1066	1051	2.96
40	A_u	1022	1007	7.72
41	A_u	972	958	34.22
42	A_u	889	876	7.93
43	A_u	784	773	5.53
44	A_u	480	473	1.94
45	A_u	316	312	0.92
46	A_u	183	180	0.27
47	A_u	115	113	0.84
48	A_u	46	45	0.15

Unscaled Zero Point Vibrational Energy (zpe) 35492.1 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 34981.0 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/TZVP

A	B	C
0.44182	0.04171	0.04057

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.008	-0.668
C2	-0.002	-0.008	0.668
C3	1.228	0.004	-1.536
C4	-1.228	-0.004	1.536
C5	1.306	-1.235	-2.445
C6	-1.306	1.235	2.445
H7	-0.956	0.003	-1.197
H8	0.956	-0.003	1.197
H9	1.231	0.905	-2.167
H10	2.125	0.060	-0.905
H11	-1.231	-0.905	2.167
H12	-2.125	-0.060	0.905
H13	2.191	-1.198	-3.091
H14	1.355	-2.152	-1.846
H15	0.421	-1.305	-3.090
H16	-2.191	1.198	3.091
H17	-1.355	2.152	1.846
H18	-0.421	1.305	3.090

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3364	1.5019	2.5242	2.5297	3.5925	1.0942	2.0944	2.1360	2.1366	3.2242	2.6468	3.4800	2.8079	2.7861	4.5115	3.5727	3.9978
C2	1.3364		2.5242	1.5019	3.5925	2.5297	2.0944	1.0942	3.2242	2.6468	2.1360	2.1366	4.5115	3.5727	3.9978	3.4800	2.8079	2.7861
C3	1.5019	2.5242		3.9330	1.5385	4.8764	2.2104	2.7458	1.1009	1.0978	4.5373	4.1481	2.1880	2.1819	2.1860	5.8752	4.7675	5.0801
C4	2.5242	1.5019	3.9330		4.8764	1.5385	2.7458	2.2104	4.5373	4.1481	1.1009	1.0978	5.8752	4.7675	5.0801	2.1880	2.1819	2.1860
C5	2.5297	3.5925	1.5385	4.8764		6.0683	2.8643	3.8599	2.1597	2.1725	5.2738	4.9367	1.0965	1.0960	1.0970	6.9843	6.0800	6.3293
C6	3.5925	2.5297	4.8764	1.5385	6.0683		3.8599	2.8643	5.2738	4.9367	2.1597	2.1725	6.9843	6.0800	6.3293	1.0965	1.0960	1.0970
H7	1.0942	2.0944	2.2104	2.7458	2.8643	3.8599		3.0629	2.5573	3.0953	3.4951	2.4058	3.8639	3.2259	2.6814	4.6187	3.7470	4.5114
H8	2.0944	1.0942	2.7458	2.2104	3.8599	2.8643	3.0629		3.4951	2.4058	2.5573	3.0953	4.6187	3.7470	4.5114	3.8639	3.2259	2.6814
H9	2.1360	3.2242	1.1009	4.5373	2.1597	5.2738	2.5573	3.4951		1.7626	5.3037	4.6514	2.4891	3.0769	2.5282	6.2801	4.9349	5.5249
H10	2.1366	2.6468	1.0978	4.1481	2.1725	4.9367	3.0953	2.4058	1.7626		4.6514	4.6212	2.5225	2.5247	3.0886	5.9905	4.9050	4.8980
H11	3.2242	2.1360	4.5373	1.1009	5.2738	2.1597	3.4951	2.5573	5.3037	4.6514		1.7626	6.2801	4.9349	5.5249	2.4891	3.0769	2.5282
H12	2.6468	2.1366	4.1481	1.0978	4.9367	2.1725	2.4058	3.0953	4.6514	4.6212	1.7626		5.9905	4.9050	4.8980	2.5225	2.5247	3.0886
H13	3.4800	4.5115	2.1880	5.8752	1.0965	6.9843	3.8639	4.6187	2.4891	2.5225	6.2801	5.9905		1.7770	1.7729	7.9462	6.9404	7.1610
H14	2.8079	3.5727	2.1819	4.7675	1.0960	6.0800	3.2259	3.7470	3.0769	2.5247	4.9349	4.9050	1.7770		1.7708	6.9404	6.2858	6.2826
H15	2.7861	3.9978	2.1860	5.0801	1.0970	6.3293	2.6814	4.5114	2.5282	3.0886	5.5249	4.8980	1.7729	1.7708		7.1610	6.2826	6.7604
H16	4.5115	3.4800	5.8752	2.1880	6.9843	1.0965	4.6187	3.8639	6.2801	5.9905	2.4891	2.5225	7.9462	6.9404	7.1610		1.7770	1.7729
H17	3.5727	2.8079	4.7675	2.1819	6.0800	1.0960	3.7470	3.2259	4.9349	4.9050	3.0769	2.5247	6.9404	6.2858	6.2826	1.7770		1.7708
H18	3.9978	2.7861	5.0801	2.1860	6.3293	1.0970	4.5114	2.6814	5.5249	4.8980	2.5282	3.0886	7.1610	6.2826	6.7604	1.7729	1.7708

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	125.477	C1	C2	H8	118.668
C1	C3	C5	112.614	C1	C3	H9	109.340
C1	C3	H10	109.568	C2	C1	C3	125.477
C2	C1	H7	118.668	C2	C4	C6	112.614
C2	C4	H11	109.340	C2	C4	H12	109.568
C3	C1	H7	115.843	C3	C5	H13	111.166
C3	C5	H14	110.712	C3	C5	H15	110.981
C4	C2	H8	115.843	C4	C6	H16	111.166
C4	C6	H17	110.712	C4	C6	H18	110.981
C5	C3	H9	108.690	C5	C3	H10	109.862
C6	C4	H11	108.690	C6	C4	H12	109.862
H9	C3	H10	106.581	H11	C4	H12	106.581
H13	C5	H14	108.291	H13	C5	H15	107.853
H14	C5	H15	107.704	H16	C6	H17	108.291
H16	C6	H18	107.853	H17	C6	H18	107.704

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.115
2	C	-0.115
3	C	-0.177
4	C	-0.177
5	C	-0.331
6	C	-0.331
7	H	0.092
8	H	0.092
9	H	0.106
10	H	0.103
11	H	0.106
12	H	0.103
13	H	0.112
14	H	0.107
15	H	0.103
16	H	0.112
17	H	0.107
18	H	0.103

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	-39.140	-0.051	-0.030
y	-0.051	-42.103	-0.610
z	-0.030	-0.610	-39.003

Traceless
	x	y	z
x	1.413	-0.051	-0.030
y	-0.051	-3.032	-0.610
z	-0.030	-0.610	1.619

Polar
3z²-r²	3.237
x²-y²	2.963
xy	-0.051
xz	-0.030
yz	-0.610

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

	x	y	z
x	10.781	-0.444	-1.939
y	-0.444	9.477	1.111
z	-1.939	1.111	14.322

<r²> (average value of r²) Å²

<r²>	290.882
(<r²>)^1/2	17.055

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

using model chemistry: B97D3/TZVP

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/TZVP

States and conformations

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