CCCBDB calculation results Page

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

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-234.238958
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 HF/6-311G**

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

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

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.659
C2	0.000	0.000	0.659
C3	1.227	0.000	-1.531
C4	-1.227	0.000	1.531
C5	1.307	-1.232	-2.439
C6	-1.307	1.232	2.439
H7	-0.948	-0.010	-1.181
H8	0.948	0.010	1.181
H9	1.222	0.895	-2.152
H10	2.116	0.056	-0.909
H11	-1.222	-0.895	2.152
H12	-2.116	-0.056	0.909
H13	2.186	-1.189	-3.075
H14	1.357	-2.143	-1.850
H15	0.434	-1.300	-3.083
H16	-2.186	1.189	3.075
H17	-1.357	2.143	1.850
H18	-0.434	1.300	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		1.3190	1.5049	2.5107	2.5276	3.5807	1.0819	2.0703	2.1261	2.1311	3.1932	2.6344	3.4680	2.8016	2.7840	4.4875	3.5677	3.9853
C2	1.3190		2.5107	1.5049	3.5807	2.5276	2.0703	1.0819	3.1932	2.6344	2.1261	2.1311	4.4875	3.5677	3.9853	3.4680	2.8016	2.7840
C3	1.5049	2.5107		3.9240	1.5319	4.8675	2.2025	2.7266	1.0889	1.0864	4.5122	4.1389	2.1720	2.1701	2.1741	5.8546	4.7641	5.0730
C4	2.5107	1.5049	3.9240		4.8675	1.5319	2.7266	2.2025	4.5122	4.1389	1.0889	1.0864	5.8546	4.7641	5.0730	2.1720	2.1701	2.1741
C5	2.5276	3.5807	1.5319	4.8675		6.0565	2.8557	3.8435	2.1472	2.1569	5.2514	4.9295	1.0863	1.0859	1.0870	6.9610	6.0720	6.3184
C6	3.5807	2.5276	4.8675	1.5319	6.0565		3.8435	2.8557	5.2514	4.9295	2.1472	2.1569	6.9610	6.0720	6.3184	1.0863	1.0859	1.0870
H7	1.0819	2.0703	2.2025	2.7266	2.8557	3.8435		3.0288	2.5431	3.0762	3.4592	2.3950	3.8467	3.2105	2.6812	4.5918	3.7400	4.4902
H8	2.0703	1.0819	2.7266	2.2025	3.8435	2.8557	3.0288		3.4592	2.3950	2.5431	3.0762	4.5918	3.7400	4.4902	3.8467	3.2105	2.6812
H9	2.1261	3.1932	1.0889	4.5122	2.1472	5.2514	2.5431	3.4592		1.7453	5.2625	4.6274	2.4749	3.0553	2.5109	6.2463	4.9213	5.5051
H10	2.1311	2.6344	1.0864	4.1389	2.1569	4.9295	3.0762	2.3950	1.7453		4.6274	4.6070	2.4993	2.5090	3.0648	5.9716	4.9015	4.8972
H11	3.1932	2.1261	4.5122	1.0889	5.2514	2.1472	3.4592	2.5431	5.2625	4.6274		1.7453	6.2463	4.9213	5.5051	2.4749	3.0553	2.5109
H12	2.6344	2.1311	4.1389	1.0864	4.9295	2.1569	2.3950	3.0762	4.6274	4.6070	1.7453		5.9716	4.9015	4.8972	2.4993	2.5090	3.0648
H13	3.4680	4.4875	2.1720	5.8546	1.0863	6.9610	3.8467	4.5918	2.4749	2.4993	6.2463	5.9716		1.7596	1.7558	7.9113	6.9214	7.1397
H14	2.8016	3.5677	2.1701	4.7641	1.0859	6.0720	3.2105	3.7400	3.0553	2.5090	4.9213	4.9015	1.7596		1.7558	6.9214	6.2782	6.2760
H15	2.7840	3.9853	2.1741	5.0730	1.0870	6.3184	2.6812	4.4902	2.5109	3.0648	5.5051	4.8972	1.7558	1.7558		7.1397	6.2760	6.7474
H16	4.4875	3.4680	5.8546	2.1720	6.9610	1.0863	4.5918	3.8467	6.2463	5.9716	2.4749	2.4993	7.9113	6.9214	7.1397		1.7596	1.7558
H17	3.5677	2.8016	4.7641	2.1701	6.0720	1.0859	3.7400	3.2105	4.9213	4.9015	3.0553	2.5090	6.9214	6.2782	6.2760	1.7596		1.7558
H18	3.9853	2.7840	5.0730	2.1741	6.3184	1.0870	4.4902	2.6812	5.5051	4.8972	2.5109	3.0648	7.1397	6.2760	6.7474	1.7558	1.7558

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	125.395	C1	C2	H8	118.826
C1	C3	C5	112.677	C1	C3	H9	109.048
C1	C3	H10	109.600	C2	C1	C3	125.395
C2	C1	H7	118.826	C2	C4	C6	112.677
C2	C4	H11	109.048	C2	C4	H12	109.600
C3	C1	H7	115.775	C3	C5	H13	110.970
C3	C5	H14	110.838	C3	C5	H15	111.097
C4	C2	H8	115.775	C4	C6	H16	110.970
C4	C6	H17	110.838	C4	C6	H18	111.097
C5	C3	H9	108.857	C5	C3	H10	109.765
C6	C4	H11	108.857	C6	C4	H12	109.765
H9	C3	H10	106.711	H11	C4	H12	106.711
H13	C5	H14	108.206	H13	C5	H15	107.782
H14	C5	H15	107.812	H16	C6	H17	108.206
H16	C6	H18	107.782	H17	C6	H18	107.812

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

States and conformations

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