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	hartrees
Energy at 0K	-633.581239
Energy at 298.15K	-633.586075
Nuclear repulsion energy	164.881743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3115	3059	1.37
2	A	3093	3037	2.93
3	A	3021	2967	18.15
4	A	3009	2955	0.95
5	A	1486	1459	7.49
6	A	1478	1452	8.17
7	A	1408	1382	42.52
8	A	1358	1334	15.44
9	A	1285	1262	38.16
10	A	1165	1144	97.11
11	A	1129	1109	23.95
12	A	1040	1022	27.16
13	A	925	908	33.07
14	A	638	627	74.07
15	A	443	436	14.74
16	A	345	339	2.52
17	A	321	315	1.05
18	A	267	262	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.426	0.098	0.396
C2	1.196	-1.077	-0.115
H3	0.428	0.168	1.497
F4	0.908	1.267	-0.166
Cl5	-1.324	-0.094	-0.056
H6	1.107	-1.122	-1.212
H7	2.261	-0.963	0.153
H8	0.810	-2.012	0.318

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.4955	1.1036	1.3830	1.8175	2.1307	2.1336	2.1468
C2	1.4955		2.1775	2.3624	2.7059	1.1022	1.1040	1.1004
H3	1.1036	2.1775		2.0500	2.3558	3.0773	2.5391	2.5085
F4	1.3830	2.3624	2.0500		2.6158	2.6158	2.6276	3.3161
Cl5	1.8175	2.7059	2.3558	2.6158		2.8813	3.6946	2.8938
H6	2.1307	1.1022	3.0773	2.6158	2.8813		1.7954	1.7952
H7	2.1336	1.1040	2.5391	2.6276	3.6946	1.7954		1.7984
H8	2.1468	1.1004	2.5085	3.3161	2.8938	1.7952	1.7984

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.286	C1	C2	H7	109.404
C1	C2	H8	110.662	C2	C1	H3	112.956
C2	C1	F4	110.249	C2	C1	Cl5	109.136
H3	C1	F4	110.563	H3	C1	Cl5	104.855
F4	C1	Cl5	108.876	H6	C2	H7	108.940
H6	C2	H8	109.183	H7	C2	H8	109.340

All results from a given calculation for CH₃CHFCl (Ethane, 1-chloro-1-fluoro-)

using model chemistry: LSDA/3-21G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.076
2	C	-0.669
3	H	0.260
4	F	-0.225
5	Cl	-0.042
6	H	0.260
7	H	0.248
8	H	0.244

	x	y	z	Total
	1.637	-1.367	0.930	2.327
CHELPG
AIM
ESP

	x	y	z
x	5.947	0.001	0.273
y	0.001	3.918	0.016
z	0.273	0.016	3.757

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH3CHFCl (Ethane, 1-chloro-1-fluoro-)

using model chemistry: LSDA/3-21G*

States and conformations

All results from a given calculation for CH₃CHFCl (Ethane, 1-chloro-1-fluoro-)