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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	-637.949358
Energy at 298.15K	-637.943762
HF Energy	-636.973600
Nuclear repulsion energy	157.649544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	3280	22.29
2	A'	3254	3254	24.25
3	A'	1663	1663	0.45
4	A'	1634	1634	9.19
5	A'	1567	1567	5.63
6	A'	1409	1409	22.41
7	A'	1172	1172	142.85
8	A'	1144	1144	7.04
9	A'	834	834	73.61
10	A'	410	410	2.89
11	A'	265	265	14.15
12	A"	3352	3352	17.60
13	A"	3312	3312	23.56
14	A"	1420	1420	0.12
15	A"	1337	1337	2.90
16	A"	1164	1164	2.66
17	A"	852	852	0.18
18	A"	141	141	12.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.609	0.000
C2	1.002	-0.531	0.000
Cl3	-1.666	-0.047	0.000
F4	2.254	0.019	0.000
H5	0.112	1.223	0.883
H6	0.112	1.223	-0.883
H7	0.899	-1.147	0.885
H8	0.899	-1.147	-0.885

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5176	1.7900	2.3293	1.0817	1.0817	2.1625	2.1625
C2	1.5176		2.7117	1.3670	2.1562	2.1562	1.0838	1.0838
Cl3	1.7900	2.7117		3.9199	2.3563	2.3563	2.9285	2.9285
F4	2.3293	1.3670	3.9199		2.6106	2.6106	1.9947	1.9947
H5	1.0817	2.1562	2.3563	2.6106		1.7663	2.4977	3.0605
H6	1.0817	2.1562	2.3563	2.6106	1.7663		3.0605	2.4977
H7	2.1625	1.0838	2.9285	1.9947	2.4977	3.0605		1.7710
H8	2.1625	1.0838	2.9285	1.9947	3.0605	2.4977	1.7710

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

using model chemistry: CBS-Q

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	107.593	C1	C2	H7	111.368
C1	C2	H8	111.368	C2	C1	Cl3	109.862
C2	C1	H5	110.990	C2	C1	H6	110.990
Cl3	C1	H5	107.709	Cl3	C1	H6	107.709
F4	C2	H7	108.411	F4	C2	H8	108.411
H5	C1	H6	109.469	H7	C2	H8	109.581

	hartrees
Energy at 0K	-637.948851
Energy at 298.15K	-637.954212
HF Energy	-636.972435
Nuclear repulsion energy	161.759371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3339	3339	11.28
2	A	3298	3298	33.71
3	A	3270	3270	21.39
4	A	3229	3229	33.54
5	A	1650	1650	1.12
6	A	1609	1609	11.41
7	A	1570	1570	20.16
8	A	1467	1467	44.49
9	A	1396	1396	0.11
10	A	1333	1333	5.26
11	A	1212	1212	86.58
12	A	1164	1164	22.01
13	A	1052	1052	5.02
14	A	931	931	13.33
15	A	733	733	47.26
16	A	502	502	16.34
17	A	304	304	0.98
18	A	142	142	2.89

Atom	x (Å)	y (Å)	z (Å)
C1	-0.083	0.843	-0.289
C2	1.210	0.402	0.359
Cl3	-1.431	-0.281	0.064
F4	1.651	-0.755	-0.206
H5	-0.375	1.819	0.080
H6	0.026	0.881	-1.365
H7	1.967	1.165	0.197
H8	1.085	0.237	1.423

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5124	1.7899	2.3597	1.0830	1.0821	2.1314	2.1602
C2	1.5124		2.7431	1.3611	2.1437	2.1463	1.0871	1.0839
Cl3	1.7899	2.7431		3.1295	2.3503	2.3486	3.6947	2.9059
F4	2.3597	1.3611	3.1295		3.2875	2.5816	1.9869	1.9895
H5	1.0830	2.1437	2.3503	3.2875		1.7682	2.4338	2.5373
H6	1.0821	2.1463	2.3486	2.5816	1.7682		2.5078	3.0520
H7	2.1314	1.0871	3.6947	1.9869	2.4338	2.5078		1.7727
H8	2.1602	1.0839	2.9059	1.9895	2.5373	3.0520	1.7727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.301	C1	C2	H7	109.063
C1	C2	H8	111.549	C2	C1	Cl3	112.058
C2	C1	H5	110.270	C2	C1	H6	110.541
Cl3	C1	H5	107.209	Cl3	C1	H6	107.135
F4	C2	H7	107.980	F4	C2	H8	108.389
H5	C1	H6	109.510	H7	C2	H8	109.488

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

using model chemistry: CBS-Q

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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