CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G*

	hartrees
Energy at 0K	-235.794214
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 mPW1PW91/6-31G*

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-31G*

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	1.221	0.000	-1.535
C4	-1.221	0.000	1.535
C5	1.300	-1.230	-2.442
C6	-1.300	1.230	2.442
H7	-0.958	-0.016	-1.191
H8	0.958	0.016	1.191
H9	1.222	0.902	-2.163
H10	2.118	0.058	-0.908
H11	-1.222	-0.902	2.163
H12	-2.118	-0.058	0.908
H13	2.183	-1.191	-3.087
H14	1.351	-2.149	-1.849
H15	0.419	-1.302	-3.088
H16	-2.183	1.191	3.087
H17	-1.351	2.149	1.849
H18	-0.419	1.302	3.088

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3332	1.4988	2.5179	2.5210	3.5869	1.0918	2.0899	2.1324	2.1329	3.2117	2.6403	3.4702	2.8000	2.7806	4.5025	3.5736	3.9957
C2	1.3332		2.5179	1.4988	3.5869	2.5210	2.0899	1.0918	3.2117	2.6403	2.1324	2.1329	4.5025	3.5736	3.9957	3.4702	2.8000	2.7806
C3	1.4988	2.5179		3.9237	1.5303	4.8671	2.2060	2.7390	1.0988	1.0960	4.5237	4.1386	2.1797	2.1752	2.1791	5.8629	4.7632	5.0752
C4	2.5179	1.4988	3.9237		4.8671	1.5303	2.7390	2.2060	4.5237	4.1386	1.0988	1.0960	5.8629	4.7632	5.0752	2.1797	2.1752	2.1791
C5	2.5210	3.5869	1.5303	4.8671		6.0552	2.8523	3.8559	2.1517	2.1638	5.2608	4.9277	1.0944	1.0940	1.0950	6.9686	6.0710	6.3200
C6	3.5869	2.5210	4.8671	1.5303	6.0552		3.8559	2.8523	5.2608	4.9277	2.1517	2.1638	6.9686	6.0710	6.3200	1.0944	1.0940	1.0950
H7	1.0918	2.0899	2.2060	2.7390	2.8523	3.8559		3.0565	2.5573	3.0898	3.4792	2.3992	3.8522	3.2108	2.6729	4.6107	3.7528	4.5095
H8	2.0899	1.0918	2.7390	2.2060	3.8559	2.8523	3.0565		3.4792	2.3992	2.5573	3.0898	4.6107	3.7528	4.5095	3.8522	3.2108	2.6729
H9	2.1324	3.2117	1.0988	4.5237	2.1517	5.2608	2.5573	3.4792		1.7577	5.2865	4.6385	2.4812	3.0691	2.5209	6.2645	4.9270	5.5161
H10	2.1329	2.6403	1.0960	4.1386	2.1638	4.9277	3.0898	2.3992	1.7577		4.6385	4.6112	2.5121	2.5187	3.0803	5.9789	4.8999	4.8941
H11	3.2117	2.1324	4.5237	1.0988	5.2608	2.1517	3.4792	2.5573	5.2865	4.6385		1.7577	6.2645	4.9270	5.5161	2.4812	3.0691	2.5209
H12	2.6403	2.1329	4.1386	1.0960	4.9277	2.1638	2.3992	3.0898	4.6385	4.6112	1.7577		5.9789	4.8999	4.8941	2.5121	2.5187	3.0803
H13	3.4702	4.5025	2.1797	5.8629	1.0944	6.9686	3.8522	4.6107	2.4812	2.5121	6.2645	5.9789		1.7723	1.7680	7.9280	6.9287	7.1491
H14	2.8000	3.5736	2.1752	4.7632	1.0940	6.0710	3.2108	3.7528	3.0691	2.5187	4.9270	4.8999	1.7723		1.7667	6.9287	6.2804	6.2776
H15	2.7806	3.9957	2.1791	5.0752	1.0950	6.3200	2.6729	4.5095	2.5209	3.0803	5.5161	4.8941	1.7680	1.7667		7.1491	6.2776	6.7540
H16	4.5025	3.4702	5.8629	2.1797	6.9686	1.0944	4.6107	3.8522	6.2645	5.9789	2.4812	2.5121	7.9280	6.9287	7.1491		1.7723	1.7680
H17	3.5736	2.8000	4.7632	2.1752	6.0710	1.0940	3.7528	3.2108	4.9270	4.8999	3.0691	2.5187	6.9287	6.2804	6.2776	1.7723		1.7667
H18	3.9957	2.7806	5.0752	2.1791	6.3200	1.0950	4.5095	2.6729	5.5161	4.8941	2.5209	3.0803	7.1491	6.2776	6.7540	1.7680	1.7667

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	125.419	C1	C2	H8	118.704
C1	C3	C5	112.656	C1	C3	H9	109.384
C1	C3	H10	109.595	C2	C1	C3	125.419
C2	C1	H7	118.704	C2	C4	C6	112.656
C2	C4	H11	109.384	C2	C4	H12	109.595
C3	C1	H7	115.870	C3	C5	H13	111.203
C3	C5	H14	110.872	C3	C5	H15	111.119
C4	C2	H8	115.870	C4	C6	H16	111.203
C4	C6	H17	110.872	C4	C6	H18	111.119
C5	C3	H9	108.739	C5	C3	H10	109.847
C6	C4	H11	108.739	C6	C4	H12	109.847
H9	C3	H10	106.421	H11	C4	H12	106.421
H13	C5	H14	108.167	H13	C5	H15	107.709
H14	C5	H15	107.618	H16	C6	H17	108.167
H16	C6	H18	107.709	H17	C6	H18	107.618

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: mPW1PW91/6-31G*

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: mPW1PW91/6-31G*

States and conformations

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