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	-235.650529
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	-0.668
C2	0.000	0.000	0.668
C3	1.224	0.000	-1.534
C4	-1.224	0.000	1.534
C5	1.301	-1.231	-2.446
C6	-1.301	1.231	2.446
H7	-0.954	-0.016	-1.195
H8	0.954	0.016	1.195
H9	1.232	0.903	-2.159
H10	2.119	0.051	-0.905
H11	-1.232	-0.903	2.159
H12	-2.119	-0.051	0.905
H13	2.184	-1.191	-3.090
H14	1.351	-2.148	-1.854
H15	0.419	-1.297	-3.089
H16	-2.184	1.191	3.090
H17	-1.351	2.148	1.854
H18	-0.419	1.297	3.089

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3359	1.5000	2.5198	2.5236	3.5920	1.0904	2.0933	2.1345	2.1330	3.2132	2.6395	3.4715	2.8009	2.7788	4.5062	3.5774	3.9969
C2	1.3359		2.5198	1.5000	3.5920	2.5236	2.0933	1.0904	3.2132	2.6395	2.1345	2.1330	4.5062	3.5774	3.9969	3.4715	2.8009	2.7788
C3	1.5000	2.5198		3.9260	1.5333	4.8718	2.2051	2.7428	1.0980	1.0953	4.5265	4.1390	2.1812	2.1752	2.1793	5.8664	4.7672	5.0757
C4	2.5198	1.5000	3.9260		4.8718	1.5333	2.7428	2.2051	4.5265	4.1390	1.0980	1.0953	5.8664	4.7672	5.0757	2.1812	2.1752	2.1793
C5	2.5236	3.5920	1.5333	4.8718		6.0628	2.8511	3.8637	2.1538	2.1649	5.2657	4.9311	1.0930	1.0927	1.0939	6.9749	6.0774	6.3235
C6	3.5920	2.5236	4.8718	1.5333	6.0628		3.8637	2.8511	5.2657	4.9311	2.1538	2.1649	6.9749	6.0774	6.3235	1.0930	1.0927	1.0939
H7	1.0904	2.0933	2.2051	2.7428	2.8511	3.8637		3.0590	2.5597	3.0880	3.4807	2.4015	3.8494	3.2087	2.6680	4.6181	3.7594	4.5129
H8	2.0933	1.0904	2.7428	2.2051	3.8637	2.8511	3.0590		3.4807	2.4015	2.5597	3.0880	4.6181	3.7594	4.5129	3.8494	3.2087	2.6680
H9	2.1345	3.2132	1.0980	4.5265	2.1538	5.2657	2.5597	3.4807		1.7568	5.2893	4.6396	2.4811	3.0683	2.5231	6.2688	4.9320	5.5161
H10	2.1330	2.6395	1.0953	4.1390	2.1649	4.9311	3.0880	2.4015	1.7568		4.6396	4.6096	2.5143	2.5153	3.0790	5.9806	4.9039	4.8938
H11	3.2132	2.1345	4.5265	1.0980	5.2657	2.1538	3.4807	2.5597	5.2893	4.6396		1.7568	6.2688	4.9320	5.5161	2.4811	3.0683	2.5231
H12	2.6395	2.1330	4.1390	1.0953	4.9311	2.1649	2.4015	3.0880	4.6396	4.6096	1.7568		5.9806	4.9039	4.8938	2.5143	2.5153	3.0790
H13	3.4715	4.5062	2.1812	5.8664	1.0930	6.9749	3.8494	4.6181	2.4811	2.5143	6.2688	5.9806		1.7710	1.7674	7.9329	6.9339	7.1517
H14	2.8009	3.5774	2.1752	4.7672	1.0927	6.0774	3.2087	3.7594	3.0683	2.5153	4.9320	4.9039	1.7710		1.7658	6.9339	6.2850	6.2799
H15	2.7788	3.9969	2.1793	5.0757	1.0939	6.3235	2.6680	4.5129	2.5231	3.0790	5.5161	4.8938	1.7674	1.7658		7.1517	6.2799	6.7535
H16	4.5062	3.4715	5.8664	2.1812	6.9749	1.0930	4.6181	3.8494	6.2688	5.9806	2.4811	2.5143	7.9329	6.9339	7.1517		1.7710	1.7674
H17	3.5774	2.8009	4.7672	2.1752	6.0774	1.0927	3.7594	3.2087	4.9320	4.9039	3.0683	2.5153	6.9339	6.2850	6.2799	1.7710		1.7658
H18	3.9969	2.7788	5.0757	2.1793	6.3235	1.0939	4.5129	2.6680	5.5161	4.8938	2.5231	3.0790	7.1517	6.2799	6.7535	1.7674	1.7658

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	125.282	C1	C2	H8	118.913
C1	C3	C5	112.598	C1	C3	H9	109.518
C1	C3	H10	109.562	C2	C1	C3	125.282
C2	C1	H7	118.913	C2	C4	C6	112.598
C2	C4	H11	109.518	C2	C4	H12	109.562
C3	C1	H7	115.799	C3	C5	H13	111.193
C3	C5	H14	110.737	C3	C5	H15	110.986
C4	C2	H8	115.799	C4	C6	H16	111.193
C4	C6	H17	110.737	C4	C6	H18	110.986
C5	C3	H9	108.753	C5	C3	H10	109.768
C6	C4	H11	108.753	C6	C4	H12	109.768
H9	C3	H10	106.452	H11	C4	H12	106.452
H13	C5	H14	108.244	H13	C5	H15	107.832
H14	C5	H15	107.712	H16	C6	H17	108.244
H16	C6	H18	107.832	H17	C6	H18	107.712

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)