CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-235.044394
Energy at 298.15K	-235.056704
HF Energy	-234.219883
Nuclear repulsion energy	227.007084

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 MP2/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3170	3012	0.00
2	A_g	3162	3005	0.00
3	A_g	3150	2993	0.00
4	A_g	3121	2966	0.00
5	A_g	3074	2921	0.00
6	A_g	3069	2916	0.00
7	A_g	1728	1642	0.00
8	A_g	1542	1466	0.00
9	A_g	1538	1462	0.00
10	A_g	1524	1448	0.00
11	A_g	1442	1370	0.00
12	A_g	1366	1298	0.00
13	A_g	1344	1277	0.00
14	A_g	1308	1243	0.00
15	A_g	1209	1149	0.00
16	A_g	1104	1050	0.00
17	A_g	1040	989	0.00
18	A_g	921	876	0.00
19	A_g	829	788	0.00
20	A_g	758	721	0.00
21	A_g	480	456	0.00
22	A_g	328	312	0.00
23	A_g	244	231	0.00
24	A_g	127	120	0.00
25	A_u	3170	3012	73.55
26	A_u	3162	3005	93.14
27	A_u	3154	2998	20.89
28	A_u	3120	2965	14.53
29	A_u	3074	2921	63.98
30	A_u	3068	2916	55.54
31	A_u	1543	1467	14.99
32	A_u	1538	1462	18.88
33	A_u	1522	1447	6.79
34	A_u	1442	1370	10.47
35	A_u	1404	1334	1.94
36	A_u	1347	1280	5.52
37	A_u	1288	1224	0.23
38	A_u	1143	1086	2.73
39	A_u	1114	1059	4.26
40	A_u	1070	1017	5.85
41	A_u	985	936	40.47
42	A_u	931	885	7.80
43	A_u	804	764	5.67
44	A_u	491	466	2.28
45	A_u	330	314	0.68
46	A_u	198	188	0.24
47	A_u	122	116	0.82
48	A_u	58	55	0.08

Unscaled Zero Point Vibrational Energy (zpe) 36827.6 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 34997.3 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 MP2/6-311G*

A	B	C
0.43343	0.04231	0.04114

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

Geometric Data calculated at MP2/6-311G*

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.002	0.007	-0.671
C2	0.002	-0.007	0.671
C3	1.226	0.010	-1.536
C4	-1.226	-0.010	1.536
C5	1.299	-1.230	-2.435
C6	-1.299	1.230	2.435
H7	-0.959	0.003	-1.199
H8	0.959	-0.003	1.199
H9	1.226	0.910	-2.164
H10	2.118	0.064	-0.902
H11	-1.226	-0.910	2.164
H12	-2.118	-0.064	0.902
H13	2.186	-1.202	-3.073
H14	1.340	-2.140	-1.831
H15	0.420	-1.296	-3.083
H16	-2.186	1.202	3.073
H17	-1.340	2.140	1.831
H18	-0.420	1.296	3.083

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3419	1.5022	2.5240	2.5168	3.5807	1.0934	2.1028	2.1332	2.1328	3.2211	2.6373	3.4672	2.7850	2.7737	4.4963	3.5490	3.9906
C2	1.3419		2.5240	1.5022	3.5807	2.5168	2.1028	1.0934	3.2211	2.6373	2.1332	2.1328	4.4963	3.5490	3.9906	3.4672	2.7850	2.7737
C3	1.5022	2.5240		3.9311	1.5328	4.8614	2.2109	2.7488	1.0973	1.0955	4.5330	4.1389	2.1799	2.1727	2.1783	5.8577	4.7389	5.0695
C4	2.5240	1.5022	3.9311		4.8614	1.5328	2.7488	2.2109	4.5330	4.1389	1.0973	1.0955	5.8577	4.7389	5.0695	2.1799	2.1727	2.1783
C5	2.5168	3.5807	1.5328	4.8614		6.0424	2.8537	3.8508	2.1583	2.1667	5.2557	4.9158	1.0935	1.0929	1.0938	6.9568	6.0425	6.3069
C6	3.5807	2.5168	4.8614	1.5328	6.0424		3.8508	2.8537	5.2557	4.9158	2.1583	2.1667	6.9568	6.0425	6.3069	1.0935	1.0929	1.0938
H7	1.0934	2.1028	2.2109	2.7488	2.8537	3.8508		3.0714	2.5548	3.0916	3.4950	2.4006	3.8541	3.2052	2.6712	4.6044	3.7276	4.5055
H8	2.1028	1.0934	2.7488	2.2109	3.8508	2.8537	3.0714		3.4950	2.4006	2.5548	3.0916	4.6044	3.7276	4.5055	3.8541	3.2052	2.6712
H9	2.1332	3.2211	1.0973	4.5330	2.1583	5.2557	2.5548	3.4950		1.7613	5.2963	4.6397	2.4916	3.0701	2.5217	6.2574	4.9042	5.5122
H10	2.1328	2.6373	1.0955	4.1389	2.1667	4.9158	3.0916	2.4006	1.7613		4.6397	4.6052	2.5145	2.5152	3.0800	5.9682	4.8712	4.8822
H11	3.2211	2.1332	4.5330	1.0973	5.2557	2.1583	3.4950	2.5548	5.2963	4.6397		1.7613	6.2574	4.9042	5.5122	2.4916	3.0701	2.5217
H12	2.6373	2.1328	4.1389	1.0955	4.9158	2.1667	2.4006	3.0916	4.6397	4.6052	1.7613		5.9682	4.8712	4.8822	2.5145	2.5152	3.0800
H13	3.4672	4.4963	2.1799	5.8577	1.0935	6.9568	3.8541	4.6044	2.4916	2.5145	6.2574	5.9682		1.7723	1.7683	7.9168	6.9028	7.1364
H14	2.7850	3.5490	2.1727	4.7389	1.0929	6.0425	3.2052	3.7276	3.0701	2.5152	4.9042	4.8712	1.7723		1.7679	6.9028	6.2372	6.2485
H15	2.7737	3.9906	2.1783	5.0695	1.0938	6.3069	2.6712	4.5055	2.5217	3.0800	5.5122	4.8822	1.7683	1.7679		7.1364	6.2485	6.7406
H16	4.4963	3.4672	5.8577	2.1799	6.9568	1.0935	4.6044	3.8541	6.2574	5.9682	2.4916	2.5145	7.9168	6.9028	7.1364		1.7723	1.7683
H17	3.5490	2.7850	4.7389	2.1727	6.0425	1.0929	3.7276	3.2052	4.9042	4.8712	3.0701	2.5152	6.9028	6.2372	6.2485	1.7723		1.7679
H18	3.9906	2.7737	5.0695	2.1783	6.3069	1.0938	4.5055	2.6712	5.5122	4.8822	2.5217	3.0800	7.1364	6.2485	6.7406	1.7683	1.7679

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	125.012	C1	C2	H8	119.062
C1	C3	C5	112.041	C1	C3	H9	109.306
C1	C3	H10	109.376	C2	C1	C3	125.012
C2	C1	H7	119.062	C2	C4	C6	112.041
C2	C4	H11	109.306	C2	C4	H12	109.376
C3	C1	H7	115.919	C3	C5	H13	111.098
C3	C5	H14	110.565	C3	C5	H15	110.960
C4	C2	H8	115.919	C4	C6	H16	111.098
C4	C6	H17	110.565	C4	C6	H18	110.960
C5	C3	H9	109.172	C5	C3	H10	109.933
C6	C4	H11	109.172	C6	C4	H12	109.933
H9	C3	H10	106.873	H11	C4	H12	106.873
H13	C5	H14	108.307	H13	C5	H15	107.887
H14	C5	H15	107.901	H16	C6	H17	108.307
H16	C6	H18	107.887	H17	C6	H18	107.901

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-311G*

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 ((E)-hex-3-ene)

using model chemistry: MP2/6-311G*

States and conformations

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