CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-234.957580
Energy at 298.15K	-234.969924
HF Energy	-234.178274
Nuclear repulsion energy	227.059394

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3199	3017	0.00
2	A_g	3191	3009	0.00
3	A_g	3176	2995	0.00
4	A_g	3140	2961	0.00
5	A_g	3104	2927	0.00
6	A_g	3088	2912	0.00
7	A_g	1756	1656	0.00
8	A_g	1569	1479	0.00
9	A_g	1563	1473	0.00
10	A_g	1548	1459	0.00
11	A_g	1466	1383	0.00
12	A_g	1389	1310	0.00
13	A_g	1360	1283	0.00
14	A_g	1324	1249	0.00
15	A_g	1225	1155	0.00
16	A_g	1120	1056	0.00
17	A_g	1054	994	0.00
18	A_g	934	881	0.00
19	A_g	838	790	0.00
20	A_g	770	726	0.00
21	A_g	481	454	0.00
22	A_g	329	311	0.00
23	A_g	250	236	0.00
24	A_g	126	119	0.00
25	A_u	3199	3017	61.06
26	A_u	3191	3009	74.02
27	A_u	3179	2998	30.15
28	A_u	3139	2960	20.74
29	A_u	3103	2926	54.10
30	A_u	3088	2912	51.06
31	A_u	1569	1480	8.32
32	A_u	1563	1473	12.39
33	A_u	1547	1458	5.15
34	A_u	1466	1383	4.55
35	A_u	1425	1343	2.99
36	A_u	1364	1286	8.89
37	A_u	1306	1231	0.38
38	A_u	1157	1091	2.42
39	A_u	1129	1064	3.58
40	A_u	1084	1022	6.02
41	A_u	1012	954	28.49
42	A_u	944	890	6.55
43	A_u	816	769	5.60
44	A_u	494	466	2.03
45	A_u	336	317	0.64
46	A_u	201	190	0.18
47	A_u	123	116	0.61
48	A_u	58	55	0.08

Unscaled Zero Point Vibrational Energy (zpe) 37243.9 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 35121.0 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 MP2/6-31G*

A	B	C
0.43715	0.04224	0.04108

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

Geometric Data calculated at MP2/6-31G*

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.002	0.005	-0.671
C2	0.002	-0.005	0.671
C3	1.224	0.008	-1.536
C4	-1.224	-0.008	1.536
C5	1.298	-1.229	-2.434
C6	-1.298	1.229	2.434
H7	-0.959	-0.004	-1.200
H8	0.959	0.004	1.200
H9	1.227	0.909	-2.164
H10	2.116	0.061	-0.901
H11	-1.227	-0.909	2.164
H12	-2.116	-0.061	0.901
H13	2.187	-1.199	-3.072
H14	1.338	-2.140	-1.830
H15	0.419	-1.293	-3.083
H16	-2.187	1.199	3.072
H17	-1.338	2.140	1.830
H18	-0.419	1.293	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		1.3416	1.5006	2.5220	2.5149	3.5801	1.0932	2.1037	2.1347	2.1317	3.2202	2.6347	3.4655	2.7826	2.7719	4.4948	3.5489	3.9905
C2	1.3416		2.5220	1.5006	3.5801	2.5149	2.1037	1.0932	3.2202	2.6347	2.1347	2.1317	4.4948	3.5489	3.9905	3.4655	2.7826	2.7719
C3	1.5006	2.5220		3.9274	1.5310	4.8590	2.2081	2.7490	1.0981	1.0965	4.5313	4.1347	2.1783	2.1714	2.1763	5.8549	4.7365	5.0679
C4	2.5220	1.5006	3.9274		4.8590	1.5310	2.7490	2.2081	4.5313	4.1347	1.0981	1.0965	5.8549	4.7365	5.0679	2.1783	2.1714	2.1763
C5	2.5149	3.5801	1.5310	4.8590		6.0401	2.8491	3.8529	2.1564	2.1645	5.2553	4.9135	1.0945	1.0937	1.0946	6.9539	6.0401	6.3049
C6	3.5801	2.5149	4.8590	1.5310	6.0401		3.8529	2.8491	5.2553	4.9135	2.1564	2.1645	6.9539	6.0401	6.3049	1.0945	1.0937	1.0946
H7	1.0932	2.1037	2.2081	2.7490	2.8491	3.8529		3.0727	2.5568	3.0901	3.4943	2.3996	3.8507	3.1993	2.6657	4.6050	3.7313	4.5080
H8	2.1037	1.0932	2.7490	2.2081	3.8529	2.8491	3.0727		3.4943	2.3996	2.5568	3.0901	4.6050	3.7313	4.5080	3.8507	3.1993	2.6657
H9	2.1347	3.2202	1.0981	4.5313	2.1564	5.2553	2.5568	3.4943		1.7620	5.2965	4.6377	2.4882	3.0693	2.5196	6.2569	4.9034	5.5123
H10	2.1317	2.6347	1.0965	4.1347	2.1645	4.9135	3.0901	2.3996	1.7620		4.6377	4.6013	2.5111	2.5128	3.0785	5.9660	4.8692	4.8802
H11	3.2202	2.1347	4.5313	1.0981	5.2553	2.1564	3.4943	2.5568	5.2965	4.6377		1.7620	6.2569	4.9034	5.5123	2.4882	3.0693	2.5196
H12	2.6347	2.1317	4.1347	1.0965	4.9135	2.1645	2.3996	3.0901	4.6377	4.6013	1.7620		5.9660	4.8692	4.8802	2.5111	2.5128	3.0785
H13	3.4655	4.4948	2.1783	5.8549	1.0945	6.9539	3.8507	4.6050	2.4882	2.5111	6.2569	5.9660		1.7743	1.7708	7.9137	6.8995	7.1334
H14	2.7826	3.5489	2.1714	4.7365	1.0937	6.0401	3.1993	3.7313	3.0693	2.5128	4.9034	4.8692	1.7743		1.7696	6.8995	6.2350	6.2461
H15	2.7719	3.9905	2.1763	5.0679	1.0946	6.3049	2.6657	4.5080	2.5196	3.0785	5.5123	4.8802	1.7708	1.7696		7.1334	6.2461	6.7391
H16	4.4948	3.4655	5.8549	2.1783	6.9539	1.0945	4.6050	3.8507	6.2569	5.9660	2.4882	2.5111	7.9137	6.8995	7.1334		1.7743	1.7708
H17	3.5489	2.7826	4.7365	2.1714	6.0401	1.0937	3.7313	3.1993	4.9034	4.8692	3.0693	2.5128	6.8995	6.2350	6.2461	1.7743		1.7696
H18	3.9905	2.7719	5.0679	2.1763	6.3049	1.0946	4.5080	2.6657	5.5123	4.8802	2.5196	3.0785	7.1334	6.2461	6.7391	1.7708	1.7696

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	124.989	C1	C2	H8	119.188
C1	C3	C5	112.105	C1	C3	H9	109.489
C1	C3	H10	109.350	C2	C1	C3	124.989
C2	C1	H7	119.188	C2	C4	C6	112.105
C2	C4	H11	109.489	C2	C4	H12	109.350
C3	C1	H7	115.817	C3	C5	H13	111.044
C3	C5	H14	110.535	C3	C5	H15	110.875
C4	C2	H8	115.817	C4	C6	H16	111.044
C4	C6	H17	110.535	C4	C6	H18	110.875
C5	C3	H9	109.101	C5	C3	H10	109.832
C6	C4	H11	109.101	C6	C4	H12	109.832
H9	C3	H10	106.819	H11	C4	H12	106.819
H13	C5	H14	108.355	H13	C5	H15	107.984
H14	C5	H15	107.934	H16	C6	H17	108.355
H16	C6	H18	107.984	H17	C6	H18	107.934

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

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