CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31G

	hartrees
Energy at 0K	-235.667320
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/6-31G

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/6-31G

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.668
C2	0.000	0.000	0.668
C3	1.231	0.000	-1.532
C4	-1.231	0.000	1.532
C5	1.298	-1.241	-2.437
C6	-1.298	1.241	2.437
H7	-0.954	-0.020	-1.198
H8	0.954	0.020	1.198
H9	1.242	0.901	-2.160
H10	2.124	0.047	-0.898
H11	-1.242	-0.901	2.160
H12	-2.124	-0.047	0.898
H13	2.184	-1.217	-3.078
H14	1.332	-2.152	-1.834
H15	0.416	-1.298	-3.082
H16	-2.184	1.217	3.078
H17	-1.332	2.152	1.834
H18	-0.416	1.298	3.082

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3355	1.5045	2.5212	2.5212	3.5870	1.0918	2.0958	2.1406	2.1367	3.2174	2.6388	3.4729	2.7871	2.7726	4.5036	3.5591	3.9900
C2	1.3355		2.5212	1.5045	3.5870	2.5212	2.0958	1.0918	3.2174	2.6388	2.1406	2.1367	4.5036	3.5591	3.9900	3.4729	2.7871	2.7726
C3	1.5045	2.5212		3.9315	1.5369	4.8680	2.2108	2.7448	1.0981	1.0963	4.5348	4.1429	2.1858	2.1757	2.1799	5.8654	4.7474	5.0688
C4	2.5212	1.5045	3.9315		4.8680	1.5369	2.7448	2.2108	4.5348	4.1429	1.0981	1.0963	5.8654	4.7474	5.0688	2.1858	2.1757	2.1799
C5	2.5212	3.5870	1.5369	4.8680		6.0549	2.8459	3.8632	2.1600	2.1700	5.2638	4.9253	1.0935	1.0936	1.0949	6.9705	6.0562	6.3125
C6	3.5870	2.5212	4.8680	1.5369	6.0549		3.8632	2.8459	5.2638	4.9253	2.1600	2.1700	6.9705	6.0562	6.3125	1.0935	1.0936	1.0949
H7	1.0918	2.0958	2.2108	2.7448	2.8459	3.8632		3.0636	2.5683	3.0932	3.4841	2.4004	3.8491	3.1904	2.6569	4.6183	3.7493	4.5110
H8	2.0958	1.0918	2.7448	2.2108	3.8632	2.8459	3.0636		3.4841	2.4004	2.5683	3.0932	4.6183	3.7493	4.5110	3.8491	3.1904	2.6569
H9	2.1406	3.2174	1.0981	4.5348	2.1600	5.2638	2.5683	3.4841		1.7609	5.2995	4.6452	2.4929	3.0718	2.5235	6.2673	4.9142	5.5127
H10	2.1367	2.6388	1.0963	4.1429	2.1700	4.9253	3.0932	2.4004	1.7609		4.6452	4.6124	2.5208	2.5179	3.0820	5.9779	4.8827	4.8841
H11	3.2174	2.1406	4.5348	1.0981	5.2638	2.1600	3.4841	2.5683	5.2995	4.6452		1.7609	6.2673	4.9142	5.5127	2.4929	3.0718	2.5235
H12	2.6388	2.1367	4.1429	1.0963	4.9253	2.1700	2.4004	3.0932	4.6452	4.6124	1.7609		5.9779	4.8827	4.8841	2.5208	2.5179	3.0820
H13	3.4729	4.5036	2.1858	5.8654	1.0935	6.9705	3.8491	4.6183	2.4929	2.5208	6.2673	5.9779		1.7742	1.7706	7.9312	6.9172	7.1437
H14	2.7871	3.5591	2.1757	4.7474	1.0936	6.0562	3.1904	3.7493	3.0718	2.5179	4.9142	4.8827	1.7742		1.7685	6.9172	6.2519	6.2555
H15	2.7726	3.9900	2.1799	5.0688	1.0949	6.3125	2.6569	4.5110	2.5235	3.0820	5.5127	4.8841	1.7706	1.7685		7.1437	6.2555	6.7403
H16	4.5036	3.4729	5.8654	2.1858	6.9705	1.0935	4.6183	3.8491	6.2673	5.9779	2.4929	2.5208	7.9312	6.9172	7.1437		1.7742	1.7706
H17	3.5591	2.7871	4.7474	2.1757	6.0562	1.0936	3.7493	3.1904	4.9142	4.8827	3.0718	2.5179	6.9172	6.2519	6.2555	1.7742		1.7685
H18	3.9900	2.7726	5.0688	2.1799	6.3125	1.0949	4.5110	2.6569	5.5127	4.8841	2.5235	3.0820	7.1437	6.2555	6.7403	1.7706	1.7685

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	125.081	C1	C2	H8	119.070
C1	C3	C5	111.974	C1	C3	H9	109.675
C1	C3	H10	109.482	C2	C1	C3	125.081
C2	C1	H7	119.070	C2	C4	C6	111.974
C2	C4	H11	109.675	C2	C4	H12	109.482
C3	C1	H7	115.839	C3	C5	H13	111.279
C3	C5	H14	110.463	C3	C5	H15	110.724
C4	C2	H8	115.839	C4	C6	H16	111.279
C4	C6	H17	110.463	C4	C6	H18	110.724
C5	C3	H9	108.972	C5	C3	H10	109.862
C6	C4	H11	108.972	C6	C4	H12	109.862
H9	C3	H10	106.735	H11	C4	H12	106.735
H13	C5	H14	108.429	H13	C5	H15	108.012
H14	C5	H15	107.817	H16	C6	H17	108.429
H16	C6	H18	108.012	H17	C6	H18	107.817

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/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: M06-2X/6-31G

States and conformations

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