CCCBDB calculation results Page

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

Energy calculated at QCISD/6-311G**

	hartrees
Energy at 0K	-235.208965
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 QCISD/6-311G**

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/6-311G**

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.670
C2	0.000	0.000	0.670
C3	1.237	0.000	-1.533
C4	-1.237	0.000	1.533
C5	1.336	-1.261	-2.407
C6	-1.336	1.261	2.407
H7	-0.957	-0.020	-1.198
H8	0.957	0.020	1.198
H9	1.227	0.887	-2.183
H10	2.126	0.081	-0.894
H11	-1.227	-0.887	2.183
H12	-2.126	-0.081	0.894
H13	2.230	-1.234	-3.041
H14	1.385	-2.159	-1.780
H15	0.459	-1.352	-3.059
H16	-2.230	1.234	3.041
H17	-1.385	2.159	1.780
H18	-0.459	1.352	3.059

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3404	1.5086	2.5271	2.5280	3.5837	1.0934	2.0995	2.1404	2.1395	3.2299	2.6410	3.4808	2.7944	2.7829	4.5022	3.5468	3.9931
C2	1.3404		2.5271	1.5086	3.5837	2.5280	2.0995	1.0934	3.2299	2.6410	2.1404	2.1395	4.5022	3.5468	3.9931	3.4808	2.7944	2.7829
C3	1.5086	2.5271		3.9405	1.5372	4.8720	2.2201	2.7460	1.0995	1.0977	4.5464	4.1489	2.1866	2.1778	2.1823	5.8711	4.7446	5.0787
C4	2.5271	1.5086	3.9405		4.8720	1.5372	2.7460	2.2201	4.5464	4.1489	1.0995	1.0977	5.8711	4.7446	5.0787	2.1866	2.1778	2.1823
C5	2.5280	3.5837	1.5372	4.8720		6.0557	2.8741	3.8446	2.1628	2.1711	5.2700	4.9271	1.0964	1.0962	1.0970	6.9729	6.0518	6.3185
C6	3.5837	2.5280	4.8720	1.5372	6.0557		3.8446	2.8741	5.2700	4.9271	2.1628	2.1711	6.9729	6.0518	6.3185	1.0964	1.0962	1.0970
H7	1.0934	2.0995	2.2201	2.7460	2.8741	3.8446		3.0677	2.5622	3.1000	3.5008	2.3978	3.8765	3.2245	2.6910	4.6006	3.7146	4.5006
H8	2.0995	1.0934	2.7460	2.2201	3.8446	2.8741	3.0677		3.5008	2.3978	2.5622	3.1000	4.6006	3.7146	4.5006	3.8765	3.2245	2.6910
H9	2.1404	3.2299	1.0995	4.5464	2.1628	5.2700	2.5622	3.5008		1.7655	5.3132	4.6532	2.4982	3.0767	2.5248	6.2739	4.9132	5.5256
H10	2.1395	2.6410	1.0977	4.1489	2.1711	4.9271	3.1000	2.3978	1.7655		4.6532	4.6161	2.5198	2.5203	3.0856	5.9826	4.8777	4.8913
H11	3.2299	2.1404	4.5464	1.0995	5.2700	2.1628	3.5008	2.5622	5.3132	4.6532		1.7655	6.2739	4.9132	5.5256	2.4982	3.0767	2.5248
H12	2.6410	2.1395	4.1489	1.0977	4.9271	2.1711	2.3978	3.1000	4.6532	4.6161	1.7655		5.9826	4.8777	4.8913	2.5198	2.5203	3.0856
H13	3.4808	4.5022	2.1866	5.8711	1.0964	6.9729	3.8765	4.6006	2.4982	2.5198	6.2739	5.9826		1.7782	1.7751	7.9357	6.9149	7.1504
H14	2.7944	3.5468	2.1778	4.7446	1.0962	6.0518	3.2245	3.7146	3.0767	2.5203	4.9132	4.8777	1.7782		1.7732	6.9149	6.2434	6.2560
H15	2.7829	3.9931	2.1823	5.0787	1.0970	6.3185	2.6910	4.5006	2.5248	3.0856	5.5256	4.8913	1.7751	1.7732		7.1504	6.2560	6.7515
H16	4.5022	3.4808	5.8711	2.1866	6.9729	1.0964	4.6006	3.8765	6.2739	5.9826	2.4982	2.5198	7.9357	6.9149	7.1504		1.7782	1.7751
H17	3.5468	2.7944	4.7446	2.1778	6.0518	1.0962	3.7146	3.2245	4.9132	4.8777	3.0767	2.5203	6.9149	6.2434	6.2560	1.7782		1.7732
H18	3.9931	2.7829	5.0787	2.1823	6.3185	1.0970	4.5006	2.6910	5.5256	4.8913	2.5248	3.0856	7.1504	6.2560	6.7515	1.7751	1.7732

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	124.898	C1	C2	H8	118.877
C1	C3	C5	112.197	C1	C3	H9	109.297
C1	C3	H10	109.337	C2	C1	C3	124.898
C2	C1	H7	118.877	C2	C4	C6	112.197
C2	C4	H11	109.297	C2	C4	H12	109.337
C3	C1	H7	116.215	C3	C5	H13	111.149
C3	C5	H14	110.468	C3	C5	H15	110.768
C4	C2	H8	116.215	C4	C6	H16	111.149
C4	C6	H17	110.468	C4	C6	H18	110.768
C5	C3	H9	109.091	C5	C3	H10	109.846
C6	C4	H11	109.091	C6	C4	H12	109.846
H9	C3	H10	106.931	H11	C4	H12	106.931
H13	C5	H14	108.390	H13	C5	H15	108.055
H14	C5	H15	107.899	H16	C6	H17	108.390
H16	C6	H18	108.055	H17	C6	H18	107.899

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/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: QCISD/6-311G**

States and conformations

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