CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-235.031251
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/6-31G*

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.670
C2	0.000	0.000	0.670
C3	1.233	0.000	-1.534
C4	-1.233	0.000	1.534
C5	1.317	-1.243	-2.429
C6	-1.317	1.243	2.429
H7	-0.958	-0.017	-1.200
H8	0.958	0.017	1.200
H9	1.238	0.901	-2.168
H10	2.126	0.062	-0.896
H11	-1.238	-0.901	2.168
H12	-2.126	-0.062	0.896
H13	2.211	-1.214	-3.066
H14	1.358	-2.155	-1.821
H15	0.439	-1.316	-3.084
H16	-2.211	1.214	3.066
H17	-1.358	2.155	1.821
H18	-0.439	1.316	3.084

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3398	1.5059	2.5258	2.5253	3.5899	1.0948	2.1010	2.1416	2.1389	3.2242	2.6413	3.4790	2.7954	2.7844	4.5076	3.5629	4.0022
C2	1.3398		2.5258	1.5059	3.5899	2.5253	2.1010	1.0948	3.2242	2.6413	2.1416	2.1389	4.5076	3.5629	4.0022	3.4790	2.7954	2.7844
C3	1.5059	2.5258		3.9370	1.5342	4.8747	2.2163	2.7483	1.1012	1.0993	4.5411	4.1467	2.1854	2.1777	2.1825	5.8735	4.7559	5.0853
C4	2.5258	1.5059	3.9370		4.8747	1.5342	2.7483	2.2163	4.5411	4.1467	1.1012	1.0993	5.8735	4.7559	5.0853	2.1854	2.1777	2.1825
C5	2.5253	3.5899	1.5342	4.8747		6.0608	2.8623	3.8587	2.1615	2.1697	5.2705	4.9308	1.0974	1.0970	1.0979	6.9776	6.0641	6.3272
C6	3.5899	2.5253	4.8747	1.5342	6.0608		3.8587	2.8623	5.2705	4.9308	2.1615	2.1697	6.9776	6.0641	6.3272	1.0974	1.0970	1.0979
H7	1.0948	2.1010	2.2163	2.7483	2.8623	3.8587		3.0709	2.5687	3.0997	3.4930	2.4002	3.8674	3.2129	2.6813	4.6134	3.7421	4.5165
H8	2.1010	1.0948	2.7483	2.2163	3.8587	2.8623	3.0709		3.4930	2.4002	2.5687	3.0997	4.6134	3.7421	4.5165	3.8674	3.2129	2.6813
H9	2.1416	3.2242	1.1012	4.5411	2.1615	5.2705	2.5687	3.4930		1.7635	5.3074	4.6506	2.4957	3.0780	2.5280	6.2754	4.9215	5.5287
H10	2.1389	2.6413	1.0993	4.1467	2.1697	4.9308	3.0997	2.4002	1.7635		4.6506	4.6160	2.5186	2.5218	3.0871	5.9862	4.8893	4.8986
H11	3.2242	2.1416	4.5411	1.1012	5.2705	2.1615	3.4930	2.5687	5.3074	4.6506		1.7635	6.2754	4.9215	5.5287	2.4957	3.0780	2.5280
H12	2.6413	2.1389	4.1467	1.0993	4.9308	2.1697	2.4002	3.0997	4.6506	4.6160	1.7635		5.9862	4.8893	4.8986	2.5186	2.5218	3.0871
H13	3.4790	4.5076	2.1854	5.8735	1.0974	6.9776	3.8674	4.6134	2.4957	2.5186	6.2754	5.9862		1.7781	1.7747	7.9404	6.9263	7.1588
H14	2.7954	3.5629	2.1777	4.7559	1.0970	6.0641	3.2129	3.7421	3.0780	2.5218	4.9215	4.8893	1.7781		1.7734	6.9263	6.2627	6.2721
H15	2.7844	4.0022	2.1825	5.0853	1.0979	6.3272	2.6813	4.5165	2.5280	3.0871	5.5287	4.8986	1.7747	1.7734		7.1588	6.2721	6.7636
H16	4.5076	3.4790	5.8735	2.1854	6.9776	1.0974	4.6134	3.8674	6.2754	5.9862	2.4957	2.5186	7.9404	6.9263	7.1588		1.7781	1.7747
H17	3.5629	2.7954	4.7559	2.1777	6.0641	1.0970	3.7421	3.2129	4.9215	4.8893	3.0780	2.5218	6.9263	6.2627	6.2721	1.7781		1.7734
H18	4.0022	2.7844	5.0853	2.1825	6.3272	1.0979	4.5165	2.6813	5.5287	4.8986	2.5280	3.0871	7.1588	6.2721	6.7636	1.7747	1.7734

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	125.037	C1	C2	H8	118.955
C1	C3	C5	112.328	C1	C3	H9	109.480
C1	C3	H10	109.377	C2	C1	C3	125.037
C2	C1	H7	118.955	C2	C4	C6	112.328
C2	C4	H11	109.480	C2	C4	H12	109.377
C3	C1	H7	116.001	C3	C5	H13	111.212
C3	C5	H14	110.620	C3	C5	H15	110.942
C4	C2	H8	116.001	C4	C6	H16	111.212
C4	C6	H17	110.620	C4	C6	H18	110.942
C5	C3	H9	109.105	C5	C3	H10	109.850
C6	C4	H11	109.105	C6	C4	H12	109.850
H9	C3	H10	106.531	H11	C4	H12	106.531
H13	C5	H14	108.253	H13	C5	H15	107.884
H14	C5	H15	107.800	H16	C6	H17	108.253
H16	C6	H18	107.884	H17	C6	H18	107.800

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/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: QCISD/6-31G*

States and conformations

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