CCCBDB calculation results Page

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

Energy calculated at M06-2X/aug-cc-pVTZ

	hartrees
Energy at 0K	-235.810579
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 M06-2X/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at M06-2X/aug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/aug-cc-pVTZ

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.663
C2	0.000	0.000	0.663
C3	1.222	0.000	-1.529
C4	-1.222	0.000	1.529
C5	1.273	-1.221	-2.447
C6	-1.273	1.221	2.447
H7	-0.955	-0.018	-1.185
H8	0.955	0.018	1.185
H9	1.232	0.905	-2.142
H10	2.113	0.033	-0.899
H11	-1.232	-0.905	2.142
H12	-2.113	-0.033	0.899
H13	2.153	-1.198	-3.089
H14	1.298	-2.140	-1.862
H15	0.391	-1.259	-3.087
H16	-2.153	1.198	3.089
H17	-1.298	2.140	1.862
H18	-0.391	1.259	3.087

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3258	1.4977	2.5093	2.5088	3.5753	1.0888	2.0805	2.1271	2.1260	3.1944	2.6275	3.4575	2.7754	2.7596	4.4883	3.5553	3.9752
C2	1.3258		2.5093	1.4977	3.5753	2.5088	2.0805	1.0888	3.1944	2.6275	2.1271	2.1260	4.4883	3.5553	3.9752	3.4575	2.7754	2.7596
C3	1.4977	2.5093		3.9143	1.5286	4.8500	2.2042	2.7272	1.0934	1.0912	4.5072	4.1249	2.1760	2.1671	2.1691	5.8435	4.7358	5.0492
C4	2.5093	1.4977	3.9143		4.8500	1.5286	2.7272	2.2042	4.5072	4.1249	1.0934	1.0912	5.8435	4.7358	5.0492	2.1760	2.1671	2.1691
C5	2.5088	3.5753	1.5286	4.8500		6.0329	2.8288	3.8511	2.1485	2.1623	5.2375	4.9058	1.0895	1.0898	1.0908	6.9449	6.0394	6.2886
C6	3.5753	2.5088	4.8500	1.5286	6.0329		3.8511	2.8288	5.2375	4.9058	2.1485	2.1623	6.9449	6.0394	6.2886	1.0895	1.0898	1.0908
H7	1.0888	2.0805	2.2042	2.7272	2.8288	3.8511		3.0447	2.5598	3.0815	3.4543	2.3841	3.8308	3.1681	2.6396	4.6023	3.7500	4.4951
H8	2.0805	1.0888	2.7272	2.2042	3.8511	2.8288	3.0447		3.4543	2.3841	2.5598	3.0815	4.6023	3.7500	4.4951	3.8308	3.1681	2.6396
H9	2.1271	3.1944	1.0934	4.5072	2.1485	5.2375	2.5598	3.4543		1.7550	5.2630	4.6167	2.4835	3.0589	2.5071	6.2372	4.8945	5.4866
H10	2.1260	2.6275	1.0912	4.1249	2.1623	4.9058	3.0815	2.3841	1.7550		4.6167	4.5923	2.5124	2.5128	3.0699	5.9542	4.8677	4.8640
H11	3.1944	2.1271	4.5072	1.0934	5.2375	2.1485	3.4543	2.5598	5.2630	4.6167		1.7550	6.2372	4.8945	5.4866	2.4835	3.0589	2.5071
H12	2.6275	2.1260	4.1249	1.0912	4.9058	2.1623	2.3841	3.0815	4.6167	4.5923	1.7550		5.9542	4.8677	4.8640	2.5124	2.5128	3.0699
H13	3.4575	4.4883	2.1760	5.8435	1.0895	6.9449	3.8308	4.6023	2.4835	2.5124	6.2372	5.9542		1.7674	1.7635	7.9020	6.8964	7.1168
H14	2.7754	3.5553	2.1671	4.7358	1.0898	6.0394	3.1681	3.7500	3.0589	2.5128	4.8945	4.8677	1.7674		1.7614	6.8964	6.2392	6.2370
H15	2.7596	3.9752	2.1691	5.0492	1.0908	6.2886	2.6396	4.4951	2.5071	3.0699	5.4866	4.8640	1.7635	1.7614		7.1168	6.2370	6.7140
H16	4.4883	3.4575	5.8435	2.1760	6.9449	1.0895	4.6023	3.8308	6.2372	5.9542	2.4835	2.5124	7.9020	6.8964	7.1168		1.7674	1.7635
H17	3.5553	2.7754	4.7358	2.1671	6.0394	1.0898	3.7500	3.1681	4.8945	4.8677	3.0589	2.5128	6.8964	6.2392	6.2370	1.7674		1.7614
H18	3.9752	2.7596	5.0492	2.1691	6.2886	1.0908	4.4951	2.6396	5.4866	4.8640	2.5071	3.0699	7.1168	6.2370	6.7140	1.7635	1.7614

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	125.319	C1	C2	H8	118.667
C1	C3	C5	111.988	C1	C3	H9	109.368
C1	C3	H10	109.405	C2	C1	C3	125.319
C2	C1	H7	118.667	C2	C4	C6	111.988
C2	C4	H11	109.368	C2	C4	H12	109.405
C3	C1	H7	116.005	C3	C5	H13	111.321
C3	C5	H14	110.596	C3	C5	H15	110.700
C4	C2	H8	116.005	C4	C6	H16	111.321
C4	C6	H17	110.596	C4	C6	H18	110.700
C5	C3	H9	108.918	C5	C3	H10	110.125
C6	C4	H11	108.918	C6	C4	H12	110.125
H9	C3	H10	106.899	H11	C4	H12	106.899
H13	C5	H14	108.379	H13	C5	H15	107.965
H14	C5	H15	107.754	H16	C6	H17	108.379
H16	C6	H18	107.965	H17	C6	H18	107.754

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: M06-2X/aug-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: M06-2X/aug-cc-pVTZ

States and conformations

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