CCCBDB calculation results Page

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

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-235.778884
Energy at 298.15K	-235.790945
HF Energy	-235.778884
Nuclear repulsion energy	226.490701

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3043	3003	0.00
2	A_g	3040	3001	0.00
3	A_g	3036	2996	0.00
4	A_g	2992	2953	0.00
5	A_g	2969	2930	0.00
6	A_g	2943	2905	0.00
7	A_g	1686	1664	0.00
8	A_g	1476	1457	0.00
9	A_g	1469	1449	0.00
10	A_g	1452	1433	0.00
11	A_g	1378	1360	0.00
12	A_g	1311	1294	0.00
13	A_g	1304	1287	0.00
14	A_g	1257	1241	0.00
15	A_g	1161	1146	0.00
16	A_g	1060	1046	0.00
17	A_g	983	970	0.00
18	A_g	888	877	0.00
19	A_g	818	808	0.00
20	A_g	740	730	0.00
21	A_g	464	458	0.00
22	A_g	318	314	0.00
23	A_g	226	223	0.00
24	A_g	116	114	0.00
25	A_u	3049	3009	106.96
26	A_u	3042	3002	79.89
27	A_u	3035	2996	56.85
28	A_u	2990	2951	18.81
29	A_u	2968	2930	88.01
30	A_u	2943	2904	68.50
31	A_u	1476	1457	8.32
32	A_u	1469	1449	12.82
33	A_u	1451	1432	6.37
34	A_u	1378	1360	2.20
35	A_u	1349	1331	3.28
36	A_u	1291	1274	12.75
37	A_u	1239	1223	0.58
38	A_u	1094	1080	2.26
39	A_u	1062	1048	3.27
40	A_u	1019	1006	7.47
41	A_u	972	960	35.71
42	A_u	887	876	8.04
43	A_u	780	770	4.91
44	A_u	479	472	1.68
45	A_u	314	310	0.93
46	A_u	181	179	0.27
47	A_u	114	113	0.86
48	A_u	46	45	0.13

Unscaled Zero Point Vibrational Energy (zpe) 35378.5 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 34918.6 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 B97D3/6-311+G(3df,2p)

A	B	C
0.44072	0.04182	0.04067

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.012	-0.668
C2	-0.002	-0.012	0.668
C3	1.228	0.007	-1.534
C4	-1.228	-0.007	1.534
C5	1.304	-1.234	-2.441
C6	-1.304	1.234	2.441
H7	-0.955	0.012	-1.196
H8	0.955	-0.012	1.196
H9	1.231	0.906	-2.168
H10	2.124	0.064	-0.905
H11	-1.231	-0.906	2.168
H12	-2.124	-0.064	0.905
H13	2.187	-1.199	-3.087
H14	1.354	-2.149	-1.841
H15	0.419	-1.305	-3.084
H16	-2.187	1.199	3.087
H17	-1.354	2.149	1.841
H18	-0.419	1.305	3.084

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3357	1.5010	2.5226	2.5278	3.5864	1.0934	2.0930	2.1351	2.1356	3.2254	2.6458	3.4777	2.8059	2.7831	4.5060	3.5639	3.9905
C2	1.3357		2.5226	1.5010	3.5864	2.5278	2.0930	1.0934	3.2254	2.6458	2.1351	2.1356	4.5060	3.5639	3.9905	3.4777	2.8059	2.7831
C3	1.5010	2.5226		3.9305	1.5383	4.8702	2.2093	2.7436	1.1000	1.0969	4.5370	4.1461	2.1874	2.1810	2.1850	5.8691	4.7592	5.0722
C4	2.5226	1.5010	3.9305		4.8702	1.5383	2.7436	2.2093	4.5370	4.1461	1.1000	1.0969	5.8691	4.7592	5.0722	2.1874	2.1810	2.1850
C5	2.5278	3.5864	1.5383	4.8702		6.0597	2.8649	3.8518	2.1586	2.1719	5.2698	4.9307	1.0953	1.0950	1.0959	6.9762	6.0699	6.3195
C6	3.5864	2.5278	4.8702	1.5383	6.0597		3.8518	2.8649	5.2698	4.9307	2.1586	2.1719	6.9762	6.0699	6.3195	1.0953	1.0950	1.0959
H7	1.0934	2.0930	2.2093	2.7436	2.8649	3.8518		3.0607	2.5541	3.0935	3.4972	2.4048	3.8628	3.2279	2.6815	4.6119	3.7345	4.5023
H8	2.0930	1.0934	2.7436	2.2093	3.8518	2.8649	3.0607		3.4972	2.4048	2.5541	3.0935	4.6119	3.7345	4.5023	3.8628	3.2279	2.6815
H9	2.1351	3.2254	1.1000	4.5370	2.1586	5.2698	2.5541	3.4972		1.7611	5.3047	4.6516	2.4879	3.0749	2.5272	6.2759	4.9292	5.5191
H10	2.1356	2.6458	1.0969	4.1461	2.1719	4.9307	3.0935	2.4048	1.7611		4.6516	4.6192	2.5226	2.5238	3.0869	5.9843	4.8971	4.8905
H11	3.2254	2.1351	4.5370	1.1000	5.2698	2.1586	3.4972	2.5541	5.3047	4.6516		1.7611	6.2759	4.9292	5.5191	2.4879	3.0749	2.5272
H12	2.6458	2.1356	4.1461	1.0969	4.9307	2.1719	2.4048	3.0935	4.6516	4.6192	1.7611		5.9843	4.8971	4.8905	2.5226	2.5238	3.0869
H13	3.4777	4.5060	2.1874	5.8691	1.0953	6.9762	3.8628	4.6119	2.4879	2.5226	6.2759	5.9843		1.7752	1.7710	7.9381	6.9309	7.1517
H14	2.8059	3.5639	2.1810	4.7592	1.0950	6.0699	3.2279	3.7345	3.0749	2.5238	4.9292	4.8971	1.7752		1.7688	6.9309	6.2741	6.2714
H15	2.7831	3.9905	2.1850	5.0722	1.0959	6.3195	2.6815	4.5023	2.5272	3.0869	5.5191	4.8905	1.7710	1.7688		7.1517	6.2714	6.7494
H16	4.5060	3.4777	5.8691	2.1874	6.9762	1.0953	4.6119	3.8628	6.2759	5.9843	2.4879	2.5226	7.9381	6.9309	7.1517		1.7752	1.7710
H17	3.5639	2.8059	4.7592	2.1810	6.0699	1.0950	3.7345	3.2279	4.9292	4.8971	3.0749	2.5238	6.9309	6.2741	6.2714	1.7752		1.7688
H18	3.9905	2.7831	5.0722	2.1850	6.3195	1.0959	4.5023	2.6815	5.5191	4.8905	2.5272	3.0869	7.1517	6.2714	6.7494	1.7710	1.7688

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	125.456	C1	C2	H8	118.656
C1	C3	C5	112.545	C1	C3	H9	109.378
C1	C3	H10	109.598	C2	C1	C3	125.456
C2	C1	H7	118.656	C2	C4	C6	112.545
C2	C4	H11	109.378	C2	C4	H12	109.598
C3	C1	H7	115.871	C3	C5	H13	111.204
C3	C5	H14	110.715	C3	C5	H15	110.979
C4	C2	H8	115.871	C4	C6	H16	111.204
C4	C6	H17	110.715	C4	C6	H18	110.979
C5	C3	H9	108.673	C5	C3	H10	109.888
C6	C4	H11	108.673	C6	C4	H12	109.888
H9	C3	H10	106.576	H11	C4	H12	106.576
H13	C5	H14	108.284	H13	C5	H15	107.847
H14	C5	H15	107.676	H16	C6	H17	108.284
H16	C6	H18	107.847	H17	C6	H18	107.676

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.086
2	C	-0.086
3	C	-0.106
4	C	-0.106
5	C	-0.494
6	C	-0.494
7	H	0.094
8	H	0.094
9	H	0.123
10	H	0.090
11	H	0.123
12	H	0.090
13	H	0.116
14	H	0.132
15	H	0.132
16	H	0.116
17	H	0.132
18	H	0.132

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	-39.286	-0.042	-0.056
y	-0.042	-42.164	-0.640
z	-0.056	-0.640	-39.127

Traceless
	x	y	z
x	1.360	-0.042	-0.056
y	-0.042	-2.958	-0.640
z	-0.056	-0.640	1.598

Polar
3z²-r²	3.196
x²-y²	2.878
xy	-0.042
xz	-0.056
yz	-0.640

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

	x	y	z
x	11.325	-0.472	-2.123
y	-0.472	10.332	1.312
z	-2.123	1.312	14.845

<r²> (average value of r²) Å²

<r²>	290.353
(<r²>)^1/2	17.040

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

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

States and conformations

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