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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	-634.375878
Energy at 298.15K	-634.380769
HF Energy	-633.927785
Nuclear repulsion energy	155.051552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	2999	9.10
2	A'	3124	2962	15.67
3	A'	1628	1543	0.55
4	A'	1585	1503	5.78
5	A'	1485	1408	3.78
6	A'	1349	1279	13.60
7	A'	1076	1020	46.56
8	A'	1047	993	5.47
9	A'	762	723	38.95
10	A'	369	350	1.14
11	A'	238	226	14.53
12	A"	3230	3062	6.41
13	A"	3177	3012	20.68
14	A"	1375	1304	0.41
15	A"	1261	1196	0.56
16	A"	1114	1056	2.53
17	A"	843	799	1.18
18	A"	137	130	11.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.617	0.000
C2	0.993	-0.550	0.000
Cl3	-1.687	-0.042	0.000
F4	2.305	0.019	0.000
H5	0.125	1.228	0.892
H6	0.125	1.228	-0.892
H7	0.857	-1.164	0.892
H8	0.857	-1.164	-0.892

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5320	1.8106	2.3817	1.0888	1.0888	2.1684	2.1684
C2	1.5320		2.7272	1.4305	2.1702	2.1702	1.0918	1.0918
Cl3	1.8106	2.7272		3.9925	2.3859	2.3859	2.9193	2.9193
F4	2.3817	1.4305	3.9925		2.6476	2.6476	2.0727	2.0727
H5	1.0888	2.1702	2.3859	2.6476		1.7844	2.5016	3.0728
H6	1.0888	2.1702	2.3859	2.6476	1.7844		3.0728	2.5016
H7	2.1684	1.0918	2.9193	2.0727	2.5016	3.0728		1.7842
H8	2.1684	1.0918	2.9193	2.0727	3.0728	2.5016	1.7842

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

using model chemistry: MP2=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	106.966	C1	C2	H7	110.340
C1	C2	H8	110.340	C2	C1	Cl3	109.068
C2	C1	H5	110.662	C2	C1	H6	110.662
Cl3	C1	H5	108.155	Cl3	C1	H6	108.155
F4	C2	H7	109.787	F4	C2	H8	109.787
H5	C1	H6	110.060	H7	C2	H8	109.586

	hartrees
Energy at 0K	-634.374761
Energy at 298.15K	-634.379744
HF Energy	-633.926276
Nuclear repulsion energy	159.696238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3219	3052	3.41
2	A	3162	2998	26.39
3	A	3150	2987	4.38
4	A	3098	2937	23.76
5	A	1611	1527	1.21
6	A	1564	1483	8.27
7	A	1493	1415	12.50
8	A	1408	1335	19.37
9	A	1316	1248	1.79
10	A	1274	1208	0.37
11	A	1122	1064	6.03
12	A	1098	1041	36.79
13	A	991	940	3.47
14	A	879	833	3.11
15	A	674	639	25.79
16	A	462	438	13.24
17	A	284	269	1.17
18	A	124	118	2.47

Atom	x (Å)	y (Å)	z (Å)
C1	-0.089	0.878	-0.303
C2	1.214	0.440	0.360
Cl3	-1.421	-0.292	0.069
F4	1.636	-0.802	-0.199
H5	-0.394	1.857	0.066
H6	0.027	0.898	-1.386
H7	1.980	1.200	0.171
H8	1.072	0.324	1.436

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5256	1.8115	2.4092	1.0900	1.0894	2.1463	2.1627
C2	1.5256		2.7502	1.4253	2.1635	2.1599	1.0955	1.0921
Cl3	1.8115	2.7502		3.1105	2.3812	2.3730	3.7151	2.9093
F4	2.4092	1.4253	3.1105		3.3555	2.6239	2.0649	2.0644
H5	1.0900	2.1635	2.3812	3.3555		1.7902	2.4654	2.5247
H6	1.0894	2.1599	2.3730	2.6239	1.7902		2.5153	3.0634
H7	2.1463	1.0955	3.7151	2.0649	2.4654	2.5153		1.7865
H8	2.1627	1.0921	2.9093	2.0644	2.5247	3.0634	1.7865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.411	C1	C2	H7	108.829
C1	C2	H8	110.313	C2	C1	Cl3	110.706
C2	C1	H5	110.508	C2	C1	H6	110.258
Cl3	C1	H5	107.696	Cl3	C1	H6	107.132
F4	C2	H7	109.299	F4	C2	H8	109.468
H5	C1	H6	110.456	H7	C2	H8	109.502

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

using model chemistry: MP2=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-)