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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	-637.662793
Energy at 298.15K	-637.667698
HF Energy	-636.991209
Nuclear repulsion energy	156.557310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3154	3154
2	A'	3132	3132
3	A'	1559	1559
4	A'	1531	1531
5	A'	1447	1447
6	A'	1325	1325
7	A'	1106	1106
8	A'	1044	1044
9	A'	795	795
10	A'	386	386
11	A'	246	246
12	A"	3229	3229
13	A"	3197	3197
14	A"	1320	1320
15	A"	1231	1231
16	A"	1095	1095
17	A"	809	809
18	A"	132	132

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.614	0.000
C2	0.980	-0.542	0.000
Cl3	-1.671	-0.035	0.000
F4	2.279	0.002	0.000
H5	0.128	1.226	0.890
H6	0.128	1.226	-0.890
H7	0.878	-1.157	0.894
H8	0.878	-1.157	-0.894

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5154	1.7923	2.3597	1.0873	1.0873	2.1694	2.1694
C2	1.5154		2.6987	1.4084	2.1544	2.1544	1.0894	1.0894
Cl3	1.7923	2.6987		3.9499	2.3700	2.3700	2.9250	2.9250
F4	2.3597	1.4084	3.9499		2.6295	2.6295	2.0256	2.0256
H5	1.0873	2.1544	2.3700	2.6295		1.7794	2.4979	3.0691
H6	1.0873	2.1544	2.3700	2.6295	1.7794		3.0691	2.4979
H7	2.1694	1.0894	2.9250	2.0256	2.4979	3.0691		1.7870
H8	2.1694	1.0894	2.9250	2.0256	3.0691	2.4979	1.7870

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

using model chemistry: QCISD(T)=FULL/6-31+G**

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	107.565	C1	C2	H7	111.738
C1	C2	H8	111.738	C2	C1	Cl3	109.064
C2	C1	H5	110.660	C2	C1	H6	110.660
Cl3	C1	H5	108.281	Cl3	C1	H6	108.281
F4	C2	H7	107.696	F4	C2	H8	107.696
H5	C1	H6	109.825	H7	C2	H8	110.204

	hartrees
Energy at 0K	-637.661782
Energy at 298.15K	-637.666800
HF Energy	-636.989630
Nuclear repulsion energy	160.785181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3208	3208
2	A	3181	3181
3	A	3136	3136
4	A	3110	3110
5	A	1543	1543
6	A	1504	1504
7	A	1447	1447
8	A	1380	1380
9	A	1289	1289
10	A	1237	1237
11	A	1123	1123
12	A	1078	1078
13	A	999	999
14	A	868	868
15	A	705	705
16	A	470	470
17	A	289	289
18	A	135	135

Atom	x (Å)	y (Å)	z (Å)
C1	-0.091	0.847	-0.300
C2	1.197	0.426	0.366
Cl3	-1.427	-0.287	0.066
F4	1.660	-0.769	-0.203
H5	-0.381	1.834	0.061
H6	0.037	0.876	-1.380
H7	1.965	1.185	0.197
H8	1.067	0.254	1.434

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5102	1.7898	2.3847	1.0897	1.0881	2.1421	2.1677
C2	1.5102		2.7361	1.4021	2.1369	2.1435	1.0924	1.0900
Cl3	1.7898	2.7361		3.1361	2.3643	2.3637	3.6998	2.8957
F4	2.3847	1.4021	3.1361		3.3180	2.5928	2.0178	2.0198
H5	1.0897	2.1369	2.3643	3.3180		1.7794	2.4378	2.5454
H6	1.0881	2.1435	2.3637	2.5928	1.7794		2.5093	3.0602
H7	2.1421	1.0924	3.6998	2.0178	2.4378	2.5093		1.7897
H8	2.1677	1.0900	2.8957	2.0198	2.5454	3.0602	1.7897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.885	C1	C2	H7	109.744
C1	C2	H8	111.945	C2	C1	Cl3	111.742
C2	C1	H5	109.495	C2	C1	H6	110.113
Cl3	C1	H5	107.904	Cl3	C1	H6	107.944
F4	C2	H7	107.328	F4	C2	H8	107.626
H5	C1	H6	109.590	H7	C2	H8	110.185

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

using model chemistry: QCISD(T)=FULL/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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