CCCBDB calculation results Page

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

Energy calculated at QCISD/cc-pVTZ

	hartrees
Energy at 0K	-235.360544
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/cc-pVTZ

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

Geometric Data calculated at QCISD/cc-pVTZ

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.667
C2	0.000	0.000	0.667
C3	1.230	0.000	-1.529
C4	-1.230	0.000	1.529
C5	1.317	-1.247	-2.413
C6	-1.317	1.247	2.413
H7	-0.954	-0.019	-1.189
H8	0.954	0.019	1.189
H9	1.226	0.889	-2.166
H10	2.116	0.070	-0.894
H11	-1.226	-0.889	2.166
H12	-2.116	-0.070	0.894
H13	2.199	-1.215	-3.054
H14	1.370	-2.149	-1.803
H15	0.439	-1.330	-3.055
H16	-2.199	1.215	3.054
H17	-1.370	2.149	1.803
H18	-0.439	1.330	3.055

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3333	1.5019	2.5164	2.5176	3.5739	1.0876	2.0864	2.1314	2.1295	3.2124	2.6305	3.4657	2.7902	2.7688	4.4894	3.5486	3.9767
C2	1.3333		2.5164	1.5019	3.5739	2.5176	2.0864	1.0876	3.2124	2.6305	2.1314	2.1295	4.4894	3.5486	3.9767	3.4657	2.7902	2.7688
C3	1.5019	2.5164		3.9241	1.5308	4.8557	2.2101	2.7316	1.0940	1.0920	4.5250	4.1318	2.1776	2.1710	2.1737	5.8510	4.7408	5.0562
C4	2.5164	1.5019	3.9241		4.8557	1.5308	2.7316	2.2101	4.5250	4.1318	1.0940	1.0920	5.8510	4.7408	5.0562	2.1776	2.1710	2.1737
C5	2.5176	3.5739	1.5308	4.8557		6.0369	2.8569	3.8350	2.1517	2.1628	5.2503	4.9102	1.0907	1.0907	1.0916	6.9505	6.0433	6.2946
C6	3.5739	2.5176	4.8557	1.5308	6.0369		3.8350	2.8569	5.2503	4.9102	2.1517	2.1628	6.9505	6.0433	6.2946	1.0907	1.0907	1.0916
H7	1.0876	2.0864	2.2101	2.7316	2.8569	3.8350		3.0486	2.5560	3.0853	3.4766	2.3861	3.8535	3.2112	2.6721	4.5908	3.7181	4.4831
H8	2.0864	1.0876	2.7316	2.2101	3.8350	2.8569	3.0486		3.4766	2.3861	2.5560	3.0853	4.5908	3.7181	4.4831	3.8535	3.2112	2.6721
H9	2.1314	3.2124	1.0940	4.5250	2.1517	5.2503	2.5560	3.4766		1.7549	5.2865	4.6324	2.4823	3.0631	2.5168	6.2521	4.9071	5.4982
H10	2.1295	2.6305	1.0920	4.1318	2.1628	4.9102	3.0853	2.3861	1.7549		4.6324	4.5968	2.5144	2.5114	3.0730	5.9599	4.8731	4.8696
H11	3.2124	2.1314	4.5250	1.0940	5.2503	2.1517	3.4766	2.5560	5.2865	4.6324		1.7549	6.2521	4.9071	5.4982	2.4823	3.0631	2.5168
H12	2.6305	2.1295	4.1318	1.0920	4.9102	2.1628	2.3861	3.0853	4.6324	4.5968	1.7549		5.9599	4.8731	4.8696	2.5144	2.5114	3.0730
H13	3.4657	4.4894	2.1776	5.8510	1.0907	6.9505	3.8535	4.5908	2.4823	2.5144	6.2521	5.9599		1.7679	1.7642	7.9092	6.9022	7.1243
H14	2.7902	3.5486	2.1710	4.7408	1.0907	6.0433	3.2112	3.7181	3.0631	2.5114	4.9071	4.8731	1.7679		1.7627	6.9022	6.2433	6.2429
H15	2.7688	3.9767	2.1737	5.0562	1.0916	6.2946	2.6721	4.4831	2.5168	3.0730	5.4982	4.8696	1.7642	1.7627		7.1243	6.2429	6.7218
H16	4.4894	3.4657	5.8510	2.1776	6.9505	1.0907	4.5908	3.8535	6.2521	5.9599	2.4823	2.5144	7.9092	6.9022	7.1243		1.7679	1.7642
H17	3.5486	2.7902	4.7408	2.1710	6.0433	1.0907	3.7181	3.2112	4.9071	4.8731	3.0631	2.5114	6.9022	6.2433	6.2429	1.7679		1.7627
H18	3.9767	2.7688	5.0562	2.1737	6.2946	1.0916	4.4831	2.6721	5.4982	4.8696	2.5168	3.0730	7.1243	6.2429	6.7218	1.7642	1.7627

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	125.026	C1	C2	H8	118.694
C1	C3	C5	112.223	C1	C3	H9	109.379
C1	C3	H10	109.339	C2	C1	C3	125.026
C2	C1	H7	118.694	C2	C4	C6	112.223
C2	C4	H11	109.379	C2	C4	H12	109.339
C3	C1	H7	116.270	C3	C5	H13	111.229
C3	C5	H14	110.698	C3	C5	H15	110.862
C4	C2	H8	116.270	C4	C6	H16	111.229
C4	C6	H17	110.698	C4	C6	H18	110.862
C5	C3	H9	108.986	C5	C3	H10	109.969
C6	C4	H11	108.986	C6	C4	H12	109.969
H9	C3	H10	106.793	H11	C4	H12	106.793
H13	C5	H14	108.282	H13	C5	H15	107.889
H14	C5	H15	107.750	H16	C6	H17	108.282
H16	C6	H18	107.889	H17	C6	H18	107.750

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/cc-pVTZ

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/cc-pVTZ

States and conformations

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