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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	-637.687670
Energy at 298.15K	-637.692565
HF Energy	-637.026526
Nuclear repulsion energy	156.259925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3039	15.49
2	A'	3118	3022	12.11
3	A'	1509	1462	1.71
4	A'	1488	1442	5.43
5	A'	1407	1363	3.39
6	A'	1272	1232	7.43
7	A'	1111	1077	17.70
8	A'	1031	1000	110.20
9	A'	791	767	39.18
10	A'	385	373	2.61
11	A'	244	236	11.68
12	A"	3218	3119	6.17
13	A"	3189	3091	7.27
14	A"	1296	1256	0.01
15	A"	1211	1174	1.06
16	A"	1061	1029	1.46
17	A"	795	771	0.50
18	A"	133	129	10.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.629	0.000
C2	0.977	-0.532	0.000
Cl3	-1.668	-0.044	0.000
F4	2.283	-0.003	0.000
H5	0.114	1.245	0.900
H6	0.114	1.245	-0.900
H7	0.860	-1.150	0.901
H8	0.860	-1.150	-0.901

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5173	1.7986	2.3690	1.0963	1.0963	2.1719	2.1719
C2	1.5173		2.6893	1.4097	2.1707	2.1707	1.0986	1.0986
Cl3	1.7986	2.6893		3.9514	2.3759	2.3759	2.9029	2.9029
F4	2.3690	1.4097	3.9514		2.6595	2.6595	2.0379	2.0379
H5	1.0963	2.1707	2.3759	2.6595		1.7997	2.5088	3.0880
H6	1.0963	2.1707	2.3759	2.6595	1.7997		3.0880	2.5088
H7	2.1719	1.0986	2.9029	2.0379	2.5088	3.0880		1.8012
H8	2.1719	1.0986	2.9029	2.0379	3.0880	2.5088	1.8012

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

using model chemistry: MP2=FULL/aug-cc-pVDZ

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	108.017	C1	C2	H7	111.246
C1	C2	H8	111.246	C2	C1	Cl3	108.100
C2	C1	H5	111.290	C2	C1	H6	111.290
Cl3	C1	H5	107.843	Cl3	C1	H6	107.843
F4	C2	H7	108.036	F4	C2	H8	108.036
H5	C1	H6	110.325	H7	C2	H8	110.128

	hartrees
Energy at 0K	-637.686599
Energy at 298.15K	-637.691594
HF Energy	-637.025087
Nuclear repulsion energy	160.258515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3100	3.78
2	A	3174	3076	12.05
3	A	3120	3024	16.54
4	A	3096	3001	21.81
5	A	1491	1445	2.91
6	A	1455	1410	9.64
7	A	1413	1369	8.65
8	A	1325	1284	26.67
9	A	1269	1230	0.30
10	A	1214	1176	2.27
11	A	1116	1082	38.73
12	A	1052	1019	40.15
13	A	983	952	10.82
14	A	850	824	12.39
15	A	699	678	25.70
16	A	463	449	12.58
17	A	287	278	0.98
18	A	132	128	2.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.089	0.849	-0.303
C2	1.195	0.424	0.369
Cl3	-1.432	-0.288	0.066
F4	1.672	-0.765	-0.205
H5	-0.389	1.840	0.065
H6	0.030	0.873	-1.393
H7	1.966	1.196	0.218
H8	1.047	0.242	1.443

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5110	1.7976	2.3913	1.0986	1.0971	2.1481	2.1701
C2	1.5110		2.7386	1.4040	2.1467	2.1601	1.1016	1.0990
Cl3	1.7976	2.7386		3.1518	2.3699	2.3692	3.7106	2.8850
F4	2.3913	1.4040	3.1518		3.3330	2.6060	2.0280	2.0300
H5	1.0986	2.1467	2.3699	3.3330		1.7993	2.4459	2.5528
H6	1.0971	2.1601	2.3692	2.6060	1.7993		2.5388	3.0785
H7	2.1481	1.1016	3.7106	2.0280	2.4459	2.5388		1.8047
H8	2.1701	1.0990	2.8850	2.0300	2.5528	3.0785	1.8047

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.187	C1	C2	H7	109.622
C1	C2	H8	111.521	C2	C1	Cl3	111.437
C2	C1	H5	109.686	C2	C1	H6	110.837
Cl3	C1	H5	107.354	Cl3	C1	H6	107.379
F4	C2	H7	107.458	F4	C2	H8	107.767
H5	C1	H6	110.063	H7	C2	H8	110.186

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

using model chemistry: MP2=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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