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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	-637.706472
Energy at 298.15K	-637.711375
HF Energy	-637.026553
Nuclear repulsion energy	155.960092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	3007	15.50
2	A'	3097	2987	14.33
3	A'	1513	1459	1.48
4	A'	1493	1440	5.69
5	A'	1423	1373	3.90
6	A'	1285	1240	9.11
7	A'	1107	1068	31.15
8	A'	1060	1023	96.89
9	A'	794	766	40.61
10	A'	386	372	2.65
11	A'	246	238	11.68
12	A"	3190	3077	8.31
13	A"	3157	3045	9.41
14	A"	1300	1254	0.05
15	A"	1220	1177	1.49
16	A"	1066	1028	1.41
17	A"	794	766	0.30
18	A"	130	125	10.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.626	0.000
C2	0.988	-0.533	0.000
Cl3	-1.674	-0.044	0.000
F4	2.285	0.001	0.000
H5	0.114	1.245	0.901
H6	0.114	1.245	-0.901
H7	0.873	-1.155	0.902
H8	0.873	-1.155	-0.902

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5235	1.8035	2.3690	1.0984	1.0984	2.1793	2.1793
C2	1.5235		2.7068	1.4027	2.1765	2.1765	1.1012	1.1012
Cl3	1.8035	2.7068		3.9595	2.3810	2.3810	2.9221	2.9221
F4	2.3690	1.4027	3.9595		2.6594	2.6594	2.0350	2.0350
H5	1.0984	2.1765	2.3810	2.6594		1.8011	2.5173	3.0959
H6	1.0984	2.1765	2.3810	2.6594	1.8011		3.0959	2.5173
H7	2.1793	1.1012	2.9221	2.0350	2.5173	3.0959		1.8034
H8	2.1793	1.1012	2.9221	2.0350	3.0959	2.5173	1.8034

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

using model chemistry: CCD/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	108.041	C1	C2	H7	111.248
C1	C2	H8	111.248	C2	C1	Cl3	108.607
C2	C1	H5	111.189	C2	C1	H6	111.189
Cl3	C1	H5	107.788	Cl3	C1	H6	107.788
F4	C2	H7	108.124	F4	C2	H8	108.124
H5	C1	H6	110.145	H7	C2	H8	109.933

	hartrees
Energy at 0K	-637.705378
Energy at 298.15K	-637.710380
HF Energy	-637.025115
Nuclear repulsion energy	159.916537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3062	5.36
2	A	3142	3030	15.67
3	A	3105	2994	16.79
4	A	3074	2965	22.90
5	A	1497	1444	2.37
6	A	1463	1411	9.57
7	A	1428	1377	10.02
8	A	1338	1291	28.24
9	A	1277	1232	0.14
10	A	1221	1178	3.70
11	A	1129	1089	52.98
12	A	1065	1027	28.91
13	A	988	953	7.11
14	A	859	829	11.31
15	A	698	673	25.79
16	A	465	449	12.93
17	A	286	276	0.91
18	A	130	126	2.27

Atom	x (Å)	y (Å)	z (Å)
C1	-0.088	0.849	-0.302
C2	1.203	0.418	0.369
Cl3	-1.439	-0.287	0.065
F4	1.679	-0.763	-0.206
H5	-0.386	1.841	0.070
H6	0.029	0.877	-1.394
H7	1.972	1.196	0.220
H8	1.057	0.237	1.446

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5175	1.8030	2.3933	1.1004	1.0990	2.1538	2.1769
C2	1.5175		2.7517	1.3970	2.1536	2.1671	1.1043	1.1016
Cl3	1.8030	2.7517		3.1656	2.3745	2.3751	3.7235	2.9001
F4	2.3933	1.3970	3.1656		3.3342	2.6113	2.0260	2.0286
H5	1.1004	2.1536	2.3745	3.3342		1.8016	2.4495	2.5585
H6	1.0990	2.1671	2.3751	2.6113	1.8016		2.5460	3.0870
H7	2.1538	1.1043	3.7235	2.0260	2.4495	2.5460		1.8061
H8	2.1769	1.1016	2.9001	2.0286	2.5585	3.0870	1.8061

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.337	C1	C2	H7	109.462
C1	C2	H8	111.452	C2	C1	Cl3	111.644
C2	C1	H5	109.676	C2	C1	H6	110.828
Cl3	C1	H5	107.250	Cl3	C1	H6	107.359
F4	C2	H7	107.610	F4	C2	H8	107.978
H5	C1	H6	109.994	H7	C2	H8	109.916

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

using model chemistry: CCD/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-)