CCCBDB calculation results Page

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

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-235.327431
Energy at 298.15K	-235.318398
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 CBS-Q

Rotational Constants (cm^-1) from geometry optimized at CBS-Q
See section I.F.4 to change rotational constant units

Geometric Data calculated at CBS-Q

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.000	-0.661
C2	0.000	-0.000	0.661
C3	1.228	-0.001	-1.535
C4	-1.228	0.001	1.535
C5	1.305	-1.234	-2.444
C6	-1.305	1.234	2.444
H7	-0.949	-0.009	-1.185
H8	0.949	0.009	1.185
H9	1.227	0.896	-2.156
H10	2.120	0.053	-0.913
H11	-1.227	-0.896	2.156
H12	-2.120	-0.053	0.913
H13	2.186	-1.195	-3.081
H14	1.351	-2.148	-1.855
H15	0.431	-1.300	-3.091
H16	-2.186	1.195	3.081
H17	-1.351	2.148	1.855
H18	-0.431	1.300	3.091

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3219	1.5072	2.5156	2.5307	3.5864	1.0836	2.0752	2.1322	2.1353	3.2012	2.6402	3.4737	2.8050	2.7894	4.4953	3.5734	3.9937
C2	1.3219		2.5156	1.5072	3.5864	2.5307	2.0752	1.0836	3.2012	2.6402	2.1322	2.1353	4.4953	3.5734	3.9937	3.4737	2.8050	2.7894
C3	1.5072	2.5156		3.9310	1.5340	4.8751	2.2048	2.7335	1.0912	1.0886	4.5228	4.1470	2.1763	2.1746	2.1783	5.8643	4.7709	5.0831
C4	2.5156	1.5072	3.9310		4.8751	1.5340	2.7335	2.2048	4.5228	4.1470	1.0912	1.0886	5.8643	4.7709	5.0831	2.1763	2.1746	2.1783
C5	2.5307	3.5864	1.5340	4.8751		6.0652	2.8573	3.8517	2.1506	2.1599	5.2620	4.9381	1.0884	1.0880	1.0890	6.9720	6.0806	6.3296
C6	3.5864	2.5307	4.8751	1.5340	6.0652		3.8517	2.8573	5.2620	4.9381	2.1506	2.1599	6.9720	6.0806	6.3296	1.0884	1.0880	1.0890
H7	1.0836	2.0752	2.2048	2.7335	2.8573	3.8517		3.0354	2.5496	3.0811	3.4680	2.4022	3.8513	3.2118	2.6842	4.6016	3.7490	4.5010
H8	2.0752	1.0836	2.7335	2.2048	3.8517	2.8573	3.0354		3.4680	2.4022	2.5496	3.0811	4.6016	3.7490	4.5010	3.8513	3.2118	2.6842
H9	2.1322	3.2012	1.0912	4.5228	2.1506	5.2620	2.5496	3.4680		1.7474	5.2764	4.6393	2.4795	3.0613	2.5161	6.2588	4.9308	5.5178
H10	2.1353	2.6402	1.0886	4.1470	2.1599	4.9381	3.0811	2.4022	1.7474		4.6393	4.6166	2.5029	2.5148	3.0703	5.9827	4.9088	4.9078
H11	3.2012	2.1322	4.5228	1.0912	5.2620	2.1506	3.4680	2.5496	5.2764	4.6393		1.7474	6.2588	4.9308	5.5178	2.4795	3.0613	2.5161
H12	2.6402	2.1353	4.1470	1.0886	4.9381	2.1599	2.4022	3.0811	4.6393	4.6166	1.7474		5.9827	4.9088	4.9078	2.5029	2.5148	3.0703
H13	3.4737	4.4953	2.1763	5.8643	1.0884	6.9720	3.8513	4.6016	2.4795	2.5029	6.2588	5.9827		1.7624	1.7584	7.9247	6.9324	7.1530
H14	2.8050	3.5734	2.1746	4.7709	1.0880	6.0806	3.2118	3.7490	3.0613	2.5148	4.9308	4.9088	1.7624		1.7581	6.9324	6.2871	6.2873
H15	2.7894	3.9937	2.1783	5.0831	1.0890	6.3296	2.6842	4.5010	2.5161	3.0703	5.5178	4.9078	1.7584	1.7581		7.1530	6.2873	6.7612
H16	4.4953	3.4737	5.8643	2.1763	6.9720	1.0884	4.6016	3.8513	6.2588	5.9827	2.4795	2.5029	7.9247	6.9324	7.1530		1.7624	1.7584
H17	3.5734	2.8050	4.7709	2.1746	6.0806	1.0880	3.7490	3.2118	4.9308	4.9088	3.0613	2.5148	6.9324	6.2871	6.2873	1.7624		1.7581
H18	3.9937	2.7894	5.0831	2.1783	6.3296	1.0890	4.5010	2.6842	5.5178	4.9078	2.5161	3.0703	7.1530	6.2873	6.7612	1.7584	1.7581

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	125.415	C1	C2	H8	118.909
C1	C3	C5	112.631	C1	C3	H9	109.239
C1	C3	H10	109.639	C2	C1	C3	125.415
C2	C1	H7	118.909	C2	C4	C6	112.631
C2	C4	H11	109.239	C2	C4	H12	109.639
C3	C1	H7	115.673	C3	C5	H13	111.034
C3	C5	H14	110.918	C3	C5	H15	111.158
C4	C2	H8	115.673	C4	C6	H16	111.034
C4	C6	H17	110.918	C4	C6	H18	111.158
C5	C3	H9	108.840	C5	C3	H10	109.726
C6	C4	H11	108.840	C6	C4	H12	109.726
H9	C3	H10	106.579	H11	C4	H12	106.579
H13	C5	H14	108.145	H13	C5	H15	107.721
H14	C5	H15	107.718	H16	C6	H17	108.145
H16	C6	H18	107.721	H17	C6	H18	107.718

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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