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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

	hartrees
Energy at 0K	-634.398903
Energy at 298.15K	-634.403791
HF Energy	-633.927863
Nuclear repulsion energy	155.055185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3153	9.11
2	A'	3109	3109	15.68
3	A'	1619	1619	0.78
4	A'	1580	1580	5.84
5	A'	1481	1481	3.54
6	A'	1345	1345	12.74
7	A'	1092	1092	47.08
8	A'	1045	1045	5.38
9	A'	762	762	37.96
10	A'	370	370	1.31
11	A'	240	240	14.49
12	A"	3214	3214	6.83
13	A"	3154	3154	20.78
14	A"	1368	1368	0.36
15	A"	1258	1258	0.76
16	A"	1108	1108	2.55
17	A"	838	838	1.04
18	A"	134	134	11.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.619	0.000
C2	0.997	-0.547	0.000
Cl3	-1.687	-0.044	0.000
F4	2.303	0.020	0.000
H5	0.125	1.231	0.893
H6	0.125	1.231	-0.893
H7	0.861	-1.164	0.893
H8	0.861	-1.164	-0.893

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5339	1.8125	2.3797	1.0895	1.0895	2.1715	2.1715
C2	1.5339		2.7306	1.4247	2.1723	2.1723	1.0933	1.0933
Cl3	1.8125	2.7306		3.9909	2.3882	2.3882	2.9235	2.9235
F4	2.3797	1.4247	3.9909		2.6473	2.6473	2.0682	2.0682
H5	1.0895	2.1723	2.3882	2.6473		1.7854	2.5050	3.0763
H6	1.0895	2.1723	2.3882	2.6473	1.7854		3.0763	2.5050
H7	2.1715	1.0933	2.9235	2.0682	2.5050	3.0763		1.7860
H8	2.1715	1.0933	2.9235	2.0682	3.0763	2.5050	1.7860

All results from a given calculation for CH₂FCH₂Cl (Ethane, 1-chloro-2-fluoro-)

using model chemistry: MP3=FULL/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	107.034	C1	C2	H7	110.369
C1	C2	H8	110.369	C2	C1	Cl3	109.085
C2	C1	H5	110.652	C2	C1	H6	110.652
Cl3	C1	H5	108.167	Cl3	C1	H6	108.167
F4	C2	H7	109.748	F4	C2	H8	109.748
H5	C1	H6	110.040	H7	C2	H8	109.539

	hartrees
Energy at 0K	-634.397813
Energy at 298.15K	-634.402791
HF Energy	-633.926363
Nuclear repulsion energy	159.675939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3205	3205	4.00
2	A	3147	3147	20.87
3	A	3136	3136	9.88
4	A	3083	3083	23.28
5	A	1603	1603	1.21
6	A	1559	1559	8.21
7	A	1487	1487	11.58
8	A	1404	1404	18.62
9	A	1313	1313	1.47
10	A	1271	1271	0.59
11	A	1122	1122	18.24
12	A	1104	1104	24.41
13	A	989	989	3.11
14	A	879	879	2.93
15	A	672	672	24.60
16	A	462	462	13.60
17	A	283	283	1.21
18	A	123	123	2.61

Atom	x (Å)	y (Å)	z (Å)
C1	-0.086	0.877	-0.303
C2	1.216	0.435	0.361
Cl3	-1.423	-0.291	0.069
F4	1.635	-0.800	-0.201
H5	-0.390	1.857	0.065
H6	0.031	0.897	-1.387
H7	1.985	1.195	0.178
H8	1.073	0.314	1.439

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5276	1.8139	2.4052	1.0905	1.0900	2.1504	2.1663
C2	1.5276		2.7535	1.4200	2.1661	2.1617	1.0967	1.0935
Cl3	1.8139	2.7535		3.1126	2.3833	2.3757	3.7203	2.9108
F4	2.4052	1.4200	3.1126		3.3517	2.6184	2.0605	2.0605
H5	1.0905	2.1661	2.3833	3.3517		1.7913	2.4690	2.5312
H6	1.0900	2.1617	2.3757	2.6184	1.7913		2.5211	3.0668
H7	2.1504	1.0967	3.7203	2.0605	2.4690	2.5211		1.7885
H8	2.1663	1.0935	2.9108	2.0605	2.5312	3.0668	1.7885

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.312	C1	C2	H7	108.949
C1	C2	H8	110.384	C2	C1	Cl3	110.694
C2	C1	H5	110.547	C2	C1	H6	110.232
Cl3	C1	H5	107.669	Cl3	C1	H6	107.144
F4	C2	H7	109.244	F4	C2	H8	109.441
H5	C1	H6	110.470	H7	C2	H8	109.492

All results from a given calculation for CH2FCH2Cl (Ethane, 1-chloro-2-fluoro-)

using model chemistry: MP3=FULL/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₂FCH₂Cl (Ethane, 1-chloro-2-fluoro-)