CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-235.711861
Energy at 298.15K
Nuclear repulsion energy

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 BLYP/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.671
C2	0.000	0.000	0.671
C3	1.227	0.000	-1.554
C4	-1.227	0.000	1.554
C5	1.310	-1.247	-2.471
C6	-1.310	1.247	2.471
H7	-0.963	-0.019	-1.199
H8	0.963	0.019	1.199
H9	1.221	0.904	-2.192
H10	2.134	0.065	-0.929
H11	-1.221	-0.904	2.192
H12	-2.134	-0.065	0.929
H13	2.193	-1.198	-3.128
H14	1.375	-2.170	-1.875
H15	0.418	-1.327	-3.113
H16	-2.193	1.198	3.128
H17	-1.375	2.170	1.875
H18	-0.418	1.327	3.113

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	1.5114	2.5405	2.5514	3.6250	1.0986	2.1038	2.1499	2.1509	3.2411	2.6685	3.5042	2.8375	2.8108	4.5467	3.6171	4.0319
C2	1.3419		2.5405	1.5114	3.6250	2.5514	2.1038	1.0986	3.2411	2.6685	2.1499	2.1509	4.5467	3.6171	4.0319	3.5042	2.8375	2.8108
C3	1.5114	2.5405		3.9593	1.5500	4.9179	2.2184	2.7658	1.1068	1.1033	4.5650	4.1795	2.2013	2.1991	2.2019	5.9198	4.8204	5.1231
C4	2.5405	1.5114	3.9593		4.9179	1.5500	2.7658	2.2184	4.5650	4.1795	1.1068	1.1033	5.9198	4.8204	5.1231	2.2013	2.1991	2.2019
C5	2.5514	3.6250	1.5500	4.9179		6.1238	2.8793	3.8978	2.1706	2.1855	5.3165	4.9820	1.1016	1.1013	1.1023	7.0419	6.1458	6.3868
C6	3.6250	2.5514	4.9179	1.5500	6.1238		3.8978	2.8793	5.3165	4.9820	2.1706	2.1855	7.0419	6.1458	6.3868	1.1016	1.1013	1.1023
H7	1.0986	2.1038	2.2184	2.7658	2.8793	3.8978		3.0766	2.5703	3.1102	3.5146	2.4303	3.8818	3.2486	2.6983	4.6600	3.7965	4.5506
H8	2.1038	1.0986	2.7658	2.2184	3.8978	2.8793	3.0766		3.5146	2.4303	2.5703	3.1102	4.6600	3.7965	4.5506	3.8818	3.2486	2.6983
H9	2.1499	3.2411	1.1068	4.5650	2.1706	5.3165	2.5703	3.5146		1.7697	5.3341	4.6841	2.4978	3.0948	2.5440	6.3276	4.9883	5.5687
H10	2.1509	2.6685	1.1033	4.1795	2.1855	4.9820	3.1102	2.4303	1.7697		4.6841	4.6577	2.5359	2.5433	3.1071	6.0389	4.9611	4.9446
H11	3.2411	2.1499	4.5650	1.1068	5.3165	2.1706	3.5146	2.5703	5.3341	4.6841		1.7697	6.3276	4.9883	5.5687	2.4978	3.0948	2.5440
H12	2.6685	2.1509	4.1795	1.1033	4.9820	2.1855	2.4303	3.1102	4.6841	4.6577	1.7697		6.0389	4.9611	4.9446	2.5359	2.5433	3.1071
H13	3.5042	4.5467	2.2013	5.9198	1.1016	7.0419	3.8818	4.6600	2.4978	2.5359	6.3276	6.0389		1.7843	1.7800	8.0065	7.0073	7.2208
H14	2.8375	3.6171	2.1991	4.8204	1.1013	6.1458	3.2486	3.7965	3.0948	2.5433	4.9883	4.9611	1.7843		1.7782	7.0073	6.3615	6.3505
H15	2.8108	4.0319	2.2019	5.1231	1.1023	6.3868	2.6983	4.5506	2.5440	3.1071	5.5687	4.9446	1.7800	1.7782		7.2208	6.3505	6.8200
H16	4.5467	3.5042	5.9198	2.2013	7.0419	1.1016	4.6600	3.8818	6.3276	6.0389	2.4978	2.5359	8.0065	7.0073	7.2208		1.7843	1.7800
H17	3.6171	2.8375	4.8204	2.1991	6.1458	1.1013	3.7965	3.2486	4.9883	4.9611	3.0948	2.5433	7.0073	6.3615	6.3505	1.7843		1.7782
H18	4.0319	2.8108	5.1231	2.2019	6.3868	1.1023	4.5506	2.6983	5.5687	4.9446	2.5440	3.1071	7.2208	6.3505	6.8200	1.7800	1.7782

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	125.733	C1	C2	H8	118.753
C1	C3	C5	112.895	C1	C3	H9	109.420
C1	C3	H10	109.709	C2	C1	C3	125.733
C2	C1	H7	118.753	C2	C4	C6	112.895
C2	C4	H11	109.420	C2	C4	H12	109.709
C3	C1	H7	115.505	C3	C5	H13	111.108
C3	C5	H14	110.951	C3	C5	H15	111.112
C4	C2	H8	115.505	C4	C6	H16	111.108
C4	C6	H17	110.951	C4	C6	H18	111.112
C5	C3	H9	108.422	C5	C3	H10	109.773
C6	C4	H11	108.422	C6	C4	H12	109.773
H9	C3	H10	106.405	H11	C4	H12	106.405
H13	C5	H14	108.187	H13	C5	H15	107.736
H14	C5	H15	107.596	H16	C6	H17	108.187
H16	C6	H18	107.736	H17	C6	H18	107.596

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: BLYP/6-31G(2df,p)

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: BLYP/6-31G(2df,p)

States and conformations

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