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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	-634.358868
Energy at 298.15K	-634.363757
HF Energy	-633.927762
Nuclear repulsion energy	155.025211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3009	9.16
2	A'	3124	2972	15.72
3	A'	1628	1549	0.54
4	A'	1586	1508	5.76
5	A'	1485	1412	3.75
6	A'	1349	1284	13.69
7	A'	1075	1023	46.52
8	A'	1047	996	5.48
9	A'	762	725	39.11
10	A'	369	351	1.14
11	A'	238	226	14.55
12	A"	3229	3072	6.50
13	A"	3177	3022	20.71
14	A"	1375	1308	0.41
15	A"	1261	1200	0.56
16	A"	1115	1061	2.53
17	A"	843	802	1.17
18	A"	137	130	11.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.617	0.000
C2	0.993	-0.550	0.000
Cl3	-1.687	-0.041	0.000
F4	2.306	0.020	0.000
H5	0.126	1.228	0.892
H6	0.126	1.228	-0.892
H7	0.857	-1.165	0.892
H8	0.857	-1.165	-0.892

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5323	1.8107	2.3818	1.0889	1.0889	2.1689	2.1689
C2	1.5323		2.7281	1.4308	2.1704	2.1704	1.0919	1.0919
Cl3	1.8107	2.7281		3.9932	2.3861	2.3861	2.9207	2.9207
F4	2.3818	1.4308	3.9932		2.6475	2.6475	2.0729	2.0729
H5	1.0889	2.1704	2.3861	2.6475		1.7846	2.5020	3.0732
H6	1.0889	2.1704	2.3861	2.6475	1.7846		3.0732	2.5020
H7	2.1689	1.0919	2.9207	2.0729	2.5020	3.0732		1.7845
H8	2.1689	1.0919	2.9207	2.0729	3.0732	2.5020	1.7845

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

using model chemistry: MP2/3-21G*

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	106.945	C1	C2	H7	110.348
C1	C2	H8	110.348	C2	C1	Cl3	109.099
C2	C1	H5	110.650	C2	C1	H6	110.650
Cl3	C1	H5	108.158	Cl3	C1	H6	108.158
F4	C2	H7	109.784	F4	C2	H8	109.784
H5	C1	H6	110.051	H7	C2	H8	109.597

	hartrees
Energy at 0K	-634.357744
Energy at 298.15K	-634.362726
HF Energy	-633.926252
Nuclear repulsion energy	159.661346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	3061	3.47
2	A	3162	3008	26.48
3	A	3150	2996	4.42
4	A	3097	2947	23.81
5	A	1611	1533	1.19
6	A	1564	1488	8.25
7	A	1492	1420	12.54
8	A	1409	1340	19.42
9	A	1316	1252	1.80
10	A	1274	1212	0.37
11	A	1122	1068	5.70
12	A	1098	1044	37.15
13	A	991	943	3.46
14	A	879	836	3.15
15	A	674	641	25.90
16	A	462	439	13.26
17	A	283	270	1.17
18	A	124	118	2.47

Atom	x (Å)	y (Å)	z (Å)
C1	-0.089	0.877	-0.303
C2	1.214	0.440	0.360
Cl3	-1.422	-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	1.201	0.171
H8	1.072	0.325	1.436

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5260	1.8116	2.4098	1.0902	1.0895	2.1464	2.1632
C2	1.5260		2.7511	1.4255	2.1638	2.1602	1.0956	1.0922
Cl3	1.8116	2.7511		3.1118	2.3815	2.3732	3.7158	2.9106
F4	2.4098	1.4255	3.1118		3.3560	2.6244	2.0652	2.0647
H5	1.0902	2.1638	2.3815	3.3560		1.7904	2.4653	2.5251
H6	1.0895	2.1602	2.3732	2.6244	1.7904		2.5152	3.0639
H7	2.1464	1.0956	3.7158	2.0652	2.4653	2.5152		1.7868
H8	2.1632	1.0922	2.9106	2.0647	2.5251	3.0639	1.7868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.415	C1	C2	H7	108.809
C1	C2	H8	110.321	C2	C1	Cl3	110.738
C2	C1	H5	110.492	C2	C1	H6	110.248
Cl3	C1	H5	107.698	Cl3	C1	H6	107.135
F4	C2	H7	109.298	F4	C2	H8	109.471
H5	C1	H6	110.447	H7	C2	H8	109.507

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

using model chemistry: MP2/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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