CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G**

	hartrees
Energy at 0K	-235.575838
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 B2PLYP/6-31G**

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-31G**

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.668
C2	0.000	0.000	0.668
C3	1.227	0.000	-1.535
C4	-1.227	0.000	1.535
C5	1.316	-1.242	-2.430
C6	-1.316	1.242	2.430
H7	-0.956	-0.018	-1.192
H8	0.956	0.018	1.192
H9	1.226	0.894	-2.170
H10	2.119	0.067	-0.904
H11	-1.226	-0.894	2.170
H12	-2.119	-0.067	0.904
H13	2.200	-1.206	-3.070
H14	1.368	-2.151	-1.827
H15	0.439	-1.322	-3.077
H16	-2.200	1.206	3.070
H17	-1.368	2.151	1.827
H18	-0.439	1.322	3.077

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3370	1.5020	2.5219	2.5255	3.5883	1.0897	2.0915	2.1344	2.1326	3.2182	2.6393	3.4728	2.7996	2.7822	4.5020	3.5670	3.9960
C2	1.3370		2.5219	1.5020	3.5883	2.5255	2.0915	1.0897	3.2182	2.6393	2.1344	2.1326	4.5020	3.5670	3.9960	3.4728	2.7996	2.7822
C3	1.5020	2.5219		3.9299	1.5339	4.8713	2.2095	2.7401	1.0964	1.0940	4.5320	4.1407	2.1810	2.1750	2.1788	5.8652	4.7602	5.0783
C4	2.5219	1.5020	3.9299		4.8713	1.5339	2.7401	2.2095	4.5320	4.1407	1.0964	1.0940	5.8652	4.7602	5.0783	2.1810	2.1750	2.1788
C5	2.5255	3.5883	1.5339	4.8713		6.0597	2.8623	3.8517	2.1538	2.1649	5.2669	4.9288	1.0920	1.0916	1.0926	6.9716	6.0693	6.3230
C6	3.5883	2.5255	4.8713	1.5339	6.0597		3.8517	2.8623	5.2669	4.9288	2.1538	2.1649	6.9716	6.0693	6.3230	1.0920	1.0916	1.0926
H7	1.0897	2.0915	2.2095	2.7401	2.8623	3.8517		3.0555	2.5586	3.0887	3.4843	2.3975	3.8597	3.2172	2.6831	4.6050	3.7397	4.5037
H8	2.0915	1.0897	2.7401	2.2095	3.8517	2.8623	3.0555		3.4843	2.3975	2.5586	3.0887	4.6050	3.7397	4.5037	3.8597	3.2172	2.6831
H9	2.1344	3.2182	1.0964	4.5320	2.1538	5.2669	2.5586	3.4843		1.7556	5.2950	4.6429	2.4835	3.0670	2.5205	6.2678	4.9274	5.5209
H10	2.1326	2.6393	1.0940	4.1407	2.1649	4.9288	3.0887	2.3975	1.7556		4.6429	4.6087	2.5131	2.5166	3.0775	5.9782	4.8943	4.8953
H11	3.2182	2.1344	4.5320	1.0964	5.2669	2.1538	3.4843	2.5586	5.2950	4.6429		1.7556	6.2678	4.9274	5.5209	2.4835	3.0670	2.5205
H12	2.6393	2.1326	4.1407	1.0940	4.9288	2.1649	2.3975	3.0887	4.6429	4.6087	1.7556		5.9782	4.8943	4.8953	2.5131	2.5166	3.0775
H13	3.4728	4.5020	2.1810	5.8652	1.0920	6.9716	3.8597	4.6050	2.4835	2.5131	6.2678	5.9782		1.7691	1.7652	7.9290	6.9262	7.1508
H14	2.7996	3.5670	2.1750	4.7602	1.0916	6.0693	3.2172	3.7397	3.0670	2.5166	4.9274	4.8943	1.7691		1.7638	6.9262	6.2717	6.2746
H15	2.7822	3.9960	2.1788	5.0783	1.0926	6.3230	2.6831	4.5037	2.5205	3.0775	5.5209	4.8953	1.7652	1.7638		7.1508	6.2746	6.7549
H16	4.5020	3.4728	5.8652	2.1810	6.9716	1.0920	4.6050	3.8597	6.2678	5.9782	2.4835	2.5131	7.9290	6.9262	7.1508		1.7691	1.7652
H17	3.5670	2.7996	4.7602	2.1750	6.0693	1.0916	3.7397	3.2172	4.9274	4.8943	3.0670	2.5166	6.9262	6.2717	6.2746	1.7691		1.7638
H18	3.9960	2.7822	5.0783	2.1788	6.3230	1.0926	4.5037	2.6831	5.5209	4.8953	2.5205	3.0775	7.1508	6.2746	6.7549	1.7652	1.7638

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	125.220	C1	C2	H8	118.704
C1	C3	C5	112.578	C1	C3	H9	109.459
C1	C3	H10	109.467	C2	C1	C3	125.220
C2	C1	H7	118.704	C2	C4	C6	112.578
C2	C4	H11	109.459	C2	C4	H12	109.467
C3	C1	H7	116.069	C3	C5	H13	111.207
C3	C5	H14	110.745	C3	C5	H15	110.993
C4	C2	H8	116.069	C4	C6	H16	111.207
C4	C6	H17	110.745	C4	C6	H18	110.993
C5	C3	H9	108.802	C5	C3	H10	109.808
C6	C4	H11	108.802	C6	C4	H12	109.808
H9	C3	H10	106.543	H11	C4	H12	106.543
H13	C5	H14	108.232	H13	C5	H15	107.814
H14	C5	H15	107.710	H16	C6	H17	108.232
H16	C6	H18	107.814	H17	C6	H18	107.710

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP/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: B2PLYP/6-31G**

States and conformations

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