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 CH₂ClCHCHCH₃ (2-Butene, 1-chloro-)

using model chemistry: CCSD(T)=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Jump to S1C2

Energy calculated at CCSD(T)=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-615.879852
Energy at 298.15K
HF Energy	-615.049932
Nuclear repulsion energy	203.834394

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 CCSD(T)=FULL/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at CCSD(T)=FULL/aug-cc-pVDZ

A	B	C
0.33991	0.05977	0.05183

See section I.F.4 to change rotational constant units

Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.332	0.317	0.000
C2	0.000	1.030	0.000
C3	1.227	0.463	0.000
C4	2.517	1.251	0.000
Cl5	-1.202	-1.492	0.000
H6	-1.918	0.579	0.895
H7	-1.918	0.579	-0.895
H8	-0.090	2.127	0.000
H9	1.305	-0.631	0.000
H10	2.323	2.338	0.000
H11	3.126	1.006	0.890
H12	3.126	1.006	-0.890

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5106	2.5630	3.9609	1.8138	1.1020	1.1020	2.1955	2.8022	4.1768	4.5975	4.5975
C2	1.5106		1.3516	2.5271	2.7942	2.1644	2.1644	1.1012	2.1126	2.6664	3.2502	3.2502
C3	2.5630	1.3516		1.5118	3.1186	3.2723	3.2723	2.1223	1.0973	2.1717	2.1659	2.1659
C4	3.9609	2.5271	1.5118		4.6218	4.5747	4.5747	2.7509	2.2387	1.1041	1.1055	1.1055
Cl5	1.8138	2.7942	3.1186	4.6218		2.3676	2.3676	3.7868	2.6511	5.2059	5.0757	5.0757
H6	1.1020	2.1644	3.2723	4.5747	2.3676		1.7908	2.5576	3.5576	4.6785	5.0622	5.3677
H7	1.1020	2.1644	3.2723	4.5747	2.3676	1.7908		2.5576	3.5576	4.6785	5.3677	5.0622
H8	2.1955	1.1012	2.1223	2.7509	3.7868	2.5576	2.5576		3.0914	2.4228	3.5205	3.5205
H9	2.8022	2.1126	1.0973	2.2387	2.6511	3.5576	3.5576	3.0914		3.1389	2.6048	2.6048
H10	4.1768	2.6664	2.1717	1.1041	5.2059	4.6785	4.6785	2.4228	3.1389		1.7919	1.7919
H11	4.5975	3.2502	2.1659	1.1055	5.0757	5.0622	5.3677	3.5205	2.6048	1.7919		1.7793
H12	4.5975	3.2502	2.1659	1.1055	5.0757	5.3677	5.0622	3.5205	2.6048	1.7919	1.7793

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	127.045		C1	C2	H8	113.477
C2	C1	Cl5	114.073		C2	C1	H6	110.906
C2	C1	H7	110.906		C2	C3	C4	123.814
C2	C3	H9	118.870		C3	C2	H8	119.478
C3	C4	H10	111.287		C3	C4	H11	110.738
C3	C4	H12	110.738		C4	C3	H9	117.316
Cl5	C1	H6	105.983		Cl5	C1	H7	105.983
H6	C1	H7	108.682		H10	C4	H11	108.384
H10	C4	H12	108.384		H11	C4	H12	107.173

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability