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=FULL/6-31G(2df,p)

States and conformations

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CCSD=FULL/6-31G(2df,p)

	hartrees
Energy at 0K	-615.954706
Energy at 298.15K
HF Energy	-615.035691
Nuclear repulsion energy	202.065862

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=FULL/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at CCSD=FULL/6-31G(2df,p)

A	B	C
0.48979	0.04959	0.04776

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

Geometric Data calculated at CCSD=FULL/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.784	0.827	0.109
C2	0.512	0.179	0.452
C3	1.589	0.241	-0.327
C4	2.911	-0.384	-0.009
Cl5	-2.080	-0.402	-0.103
H6	-1.130	1.490	0.898
H7	-0.720	1.384	-0.822
H8	0.544	-0.362	1.391
H9	1.524	0.779	-1.268
H10	2.884	-0.905	0.948
H11	3.196	-1.101	-0.781
H12	3.699	0.370	0.033

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4892	2.4828	3.8905	1.7978	1.0876	1.0868	2.1957	2.6885	4.1425	4.5111	4.5072
C2	1.4892		1.3301	2.5069	2.7137	2.1481	2.1432	1.0846	2.0839	2.6548	3.2191	3.2198
C3	2.4828	1.3301		1.4967	3.7310	3.2333	2.6238	2.0993	1.0864	2.1484	2.1423	2.1448
C4	3.8905	2.5069	1.4967		4.9917	4.5460	4.1201	2.7504	2.2052	1.0895	1.0917	1.0918
Cl5	1.7978	2.7137	3.7310	4.9917		2.3416	2.3569	3.0193	3.9677	5.0987	5.3648	5.8318
H6	1.0876	2.1481	3.2333	4.5460	2.3416		1.7715	2.5445	3.4992	4.6748	5.3150	5.0322
H7	1.0868	2.1432	2.6238	4.1201	2.3569	1.7715		3.0895	2.3671	4.6222	4.6383	4.6142
H8	2.1957	1.0846	2.0993	2.7504	3.0193	2.5445	3.0895		3.0555	2.4432	3.5072	3.5122
H9	2.6885	2.0839	1.0864	2.2052	3.9677	3.4992	2.3671	3.0555		3.0978	2.5625	2.5673
H10	4.1425	2.6548	2.1484	1.0895	5.0987	4.6748	4.6222	2.4432	3.0978		1.7680	1.7682
H11	4.5111	3.2191	2.1423	1.0917	5.3648	5.3150	4.6383	3.5072	2.5625	1.7680		1.7556
H12	4.5072	3.2198	2.1448	1.0918	5.8318	5.0322	4.6142	3.5122	2.5673	1.7682	1.7556

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	123.347		C1	C2	H8	116.218
C2	C1	Cl5	110.947		C2	C1	H6	112.000
C2	C1	H7	111.654		C2	C3	C4	124.845
C2	C3	H9	118.824		C3	C2	H8	120.435
C3	C4	H10	111.369		C3	C4	H11	110.739
C3	C4	H12	110.942		C4	C3	H9	116.330
Cl5	C1	H6	105.849		Cl5	C1	H7	106.990
H6	C1	H7	109.116		H10	C4	H11	108.293
H10	C4	H12	108.316		H11	C4	H12	107.028

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability