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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	-637.718957
Energy at 298.15K	-637.723863
HF Energy	-637.026838
Nuclear repulsion energy	156.171709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3142	14.05
2	A'	3117	3117	14.65
3	A'	1516	1516	1.62
4	A'	1496	1496	5.80
5	A'	1427	1427	4.16
6	A'	1284	1284	8.06
7	A'	1111	1111	37.19
8	A'	1069	1069	92.15
9	A'	792	792	40.31
10	A'	387	387	2.67
11	A'	246	246	11.63
12	A"	3214	3214	7.02
13	A"	3178	3178	10.15
14	A"	1304	1304	0.06
15	A"	1223	1223	1.52
16	A"	1065	1065	1.42
17	A"	795	795	0.34
18	A"	130	130	10.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.629	0.000
C2	0.987	-0.529	0.000
Cl3	-1.672	-0.048	0.000
F4	2.282	0.002	0.000
H5	0.111	1.245	0.899
H6	0.111	1.245	-0.899
H7	0.871	-1.150	0.900
H8	0.871	-1.150	-0.900

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5218	1.8034	2.3660	1.0960	1.0960	2.1750	2.1750
C2	1.5218		2.7024	1.3994	2.1739	2.1739	1.0992	1.0992
Cl3	1.8034	2.7024		3.9538	2.3786	2.3786	2.9135	2.9135
F4	2.3660	1.3994	3.9538		2.6581	2.6581	2.0319	2.0319
H5	1.0960	2.1739	2.3786	2.6581		1.7987	2.5127	3.0904
H6	1.0960	2.1739	2.3786	2.6581	1.7987		3.0904	2.5127
H7	2.1750	1.0992	2.9135	2.0319	2.5127	3.0904		1.7995
H8	2.1750	1.0992	2.9135	2.0319	3.0904	2.5127	1.7995

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

using model chemistry: MP3=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	108.113	C1	C2	H7	111.146
C1	C2	H8	111.146	C2	C1	Cl3	108.425
C2	C1	H5	111.251	C2	C1	H6	111.251
Cl3	C1	H5	107.739	Cl3	C1	H6	107.739
F4	C2	H7	108.222	F4	C2	H8	108.222
H5	C1	H6	110.286	H7	C2	H8	109.882

	hartrees
Energy at 0K	-637.717888
Energy at 298.15K	-637.722892
HF Energy	-637.025408
Nuclear repulsion energy	160.111536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	3199	4.52
2	A	3162	3162	16.05
3	A	3129	3129	14.68
4	A	3094	3094	23.10
5	A	1500	1500	2.73
6	A	1466	1466	10.10
7	A	1432	1432	9.62
8	A	1337	1337	28.05
9	A	1281	1281	0.10
10	A	1223	1223	4.28
11	A	1135	1135	56.21
12	A	1067	1067	26.44
13	A	989	989	6.67
14	A	861	861	10.56
15	A	695	695	26.33
16	A	466	466	12.99
17	A	287	287	0.93
18	A	130	130	2.26

Atom	x (Å)	y (Å)	z (Å)
C1	-0.086	0.849	-0.302
C2	1.201	0.416	0.370
Cl3	-1.438	-0.287	0.065
F4	1.677	-0.761	-0.207
H5	-0.384	1.838	0.071
H6	0.031	0.876	-1.392
H7	1.969	1.193	0.225
H8	1.051	0.232	1.443

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5156	1.8033	2.3896	1.0979	1.0966	2.1498	2.1725
C2	1.5156		2.7483	1.3937	2.1510	2.1642	1.1022	1.0996
Cl3	1.8033	2.7483		3.1623	2.3723	2.3728	3.7183	2.8926
F4	2.3896	1.3937	3.1623		3.3286	2.6060	2.0226	2.0251
H5	1.0979	2.1510	2.3723	3.3286		1.7991	2.4448	2.5540
H6	1.0966	2.1642	2.3728	2.6060	1.7991		2.5442	3.0809
H7	2.1498	1.1022	3.7183	2.0226	2.4448	2.5442		1.8025
H8	2.1725	1.0996	2.8926	2.0251	2.5540	3.0809	1.8025

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.375	C1	C2	H7	109.398
C1	C2	H8	111.352	C2	C1	Cl3	111.511
C2	C1	H5	109.746	C2	C1	H6	110.875
Cl3	C1	H5	107.192	Cl3	C1	H6	107.292
F4	C2	H7	107.690	F4	C2	H8	108.048
H5	C1	H6	110.133	H7	C2	H8	109.900

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

using model chemistry: MP3=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-)