CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-235.701584
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 B1B95/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/6-31G*

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.666
C2	0.000	0.000	0.666
C3	1.220	0.000	-1.532
C4	-1.220	0.000	1.532
C5	1.298	-1.228	-2.437
C6	-1.298	1.228	2.437
H7	-0.957	-0.017	-1.189
H8	0.957	0.017	1.189
H9	1.222	0.901	-2.159
H10	2.115	0.058	-0.905
H11	-1.222	-0.901	2.159
H12	-2.115	-0.058	0.905
H13	2.179	-1.190	-3.082
H14	1.349	-2.145	-1.845
H15	0.417	-1.299	-3.081
H16	-2.179	1.190	3.082
H17	-1.349	2.145	1.845
H18	-0.417	1.299	3.081

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3313	1.4964	2.5138	2.5161	3.5805	1.0909	2.0871	2.1295	2.1293	3.2070	2.6350	3.4647	2.7951	2.7743	4.4956	3.5672	3.9876
C2	1.3313		2.5138	1.4964	3.5805	2.5161	2.0871	1.0909	3.2070	2.6350	2.1295	2.1293	4.4956	3.5672	3.9876	3.4647	2.7951	2.7743
C3	1.4964	2.5138		3.9173	1.5276	4.8584	2.2037	2.7343	1.0975	1.0947	4.5168	4.1310	2.1766	2.1718	2.1754	5.8535	4.7546	5.0648
C4	2.5138	1.4964	3.9173		4.8584	1.5276	2.7343	2.2037	4.5168	4.1310	1.0975	1.0947	5.8535	4.7546	5.0648	2.1766	2.1718	2.1754
C5	2.5161	3.5805	1.5276	4.8584		6.0440	2.8473	3.8493	2.1485	2.1609	5.2519	4.9180	1.0931	1.0927	1.0938	6.9569	6.0598	6.3072
C6	3.5805	2.5161	4.8584	1.5276	6.0440		3.8493	2.8473	5.2519	4.9180	2.1485	2.1609	6.9569	6.0598	6.3072	1.0931	1.0927	1.0938
H7	1.0909	2.0871	2.2037	2.7343	2.8473	3.8493		3.0529	2.5554	3.0860	3.4732	2.3933	3.8462	3.2054	2.6665	4.6038	3.7465	4.5013
H8	2.0871	1.0909	2.7343	2.2037	3.8493	2.8473	3.0529		3.4732	2.3933	2.5554	3.0860	4.6038	3.7465	4.5013	3.8462	3.2054	2.6665
H9	2.1295	3.2070	1.0975	4.5168	2.1485	5.2519	2.5554	3.4732		1.7557	5.2789	4.6305	2.4776	3.0649	2.5175	6.2549	4.9184	5.5052
H10	2.1293	2.6350	1.0947	4.1310	2.1609	4.9180	3.0860	2.3933	1.7557		4.6305	4.6024	2.5101	2.5148	3.0761	5.9682	4.8906	4.8827
H11	3.2070	2.1295	4.5168	1.0975	5.2519	2.1485	3.4732	2.5554	5.2789	4.6305		1.7557	6.2549	4.9184	5.5052	2.4776	3.0649	2.5175
H12	2.6350	2.1293	4.1310	1.0947	4.9180	2.1609	2.3933	3.0860	4.6305	4.6024	1.7557		5.9682	4.8906	4.8827	2.5101	2.5148	3.0761
H13	3.4647	4.4956	2.1766	5.8535	1.0931	6.9569	3.8462	4.6038	2.4776	2.5101	6.2549	5.9682		1.7702	1.7660	7.9157	6.9171	7.1360
H14	2.7951	3.5672	2.1718	4.7546	1.0927	6.0598	3.2054	3.7465	3.0649	2.5148	4.9184	4.8906	1.7702		1.7645	6.9171	6.2691	6.2649
H15	2.7743	3.9876	2.1754	5.0648	1.0938	6.3072	2.6665	4.5013	2.5175	3.0761	5.5052	4.8827	1.7660	1.7645		7.1360	6.2649	6.7397
H16	4.4956	3.4647	5.8535	2.1766	6.9569	1.0931	4.6038	3.8462	6.2549	5.9682	2.4776	2.5101	7.9157	6.9171	7.1360		1.7702	1.7660
H17	3.5672	2.7951	4.7546	2.1718	6.0598	1.0927	3.7465	3.2054	4.9184	4.8906	3.0649	2.5148	6.9171	6.2691	6.2649	1.7702		1.7645
H18	3.9876	2.7743	5.0648	2.1754	6.3072	1.0938	4.5013	2.6665	5.5052	4.8827	2.5175	3.0761	7.1360	6.2649	6.7397	1.7660	1.7645

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	125.399	C1	C2	H8	118.676
C1	C3	C5	112.619	C1	C3	H9	109.406
C1	C3	H10	109.547	C2	C1	C3	125.399
C2	C1	H7	118.676	C2	C4	C6	112.619
C2	C4	H11	109.406	C2	C4	H12	109.547
C3	C1	H7	115.918	C3	C5	H13	111.235
C3	C5	H14	110.870	C3	C5	H15	111.089
C4	C2	H8	115.918	C4	C6	H16	111.235
C4	C6	H17	110.870	C4	C6	H18	111.089
C5	C3	H9	108.757	C5	C3	H10	109.886
C6	C4	H11	108.757	C6	C4	H12	109.886
H9	C3	H10	106.432	H11	C4	H12	106.432
H13	C5	H14	108.168	H13	C5	H15	107.718
H14	C5	H15	107.608	H16	C6	H17	108.168
H16	C6	H18	107.718	H17	C6	H18	107.608

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B1B95/6-31G*

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: B1B95/6-31G*

States and conformations

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