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	hartrees
Energy at 0K	-634.173333
Energy at 298.15K	-634.178167
HF Energy	-633.824362
Nuclear repulsion energy	160.518423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	3072	12.77
2	A	3203	3057	8.76
3	A	3185	3040	1.23
4	A	3108	2967	2.56
5	A	1589	1517	4.87
6	A	1581	1509	4.90
7	A	1507	1438	18.39
8	A	1442	1377	17.11
9	A	1342	1281	66.65
10	A	1203	1148	81.48
11	A	1155	1103	23.82
12	A	1076	1027	19.53
13	A	934	891	46.25
14	A	619	591	69.72
15	A	439	419	16.11
16	A	334	319	2.29
17	A	309	295	1.94
18	A	266	254	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.476	0.098	0.408
C2	1.240	-1.097	-0.120
H3	0.462	0.184	1.491
F4	0.943	1.283	-0.172
Cl5	-1.385	-0.094	-0.054
H6	1.142	-1.143	-1.206
H7	2.298	-0.983	0.140
H8	0.853	-2.017	0.320

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5134	1.0863	1.3995	1.9273	2.1420	2.1351	2.1497
C2	1.5134		2.2006	2.3996	2.8114	1.0919	1.0950	1.0909
H3	1.0863	2.2006		2.0500	2.4235	3.0819	2.5612	2.5234
F4	1.3995	2.3996	2.0500		2.7067	2.6448	2.6591	3.3379
Cl5	1.9273	2.8114	2.4235	2.7067		2.9689	3.7938	2.9743
H6	2.1420	1.0919	3.0819	2.6448	2.9689		1.7816	1.7831
H7	2.1351	1.0950	2.5612	2.6591	3.7938	1.7816		1.7862
H8	2.1497	1.0909	2.5234	3.3379	2.9743	1.7831	1.7862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.538	C1	C2	H7	108.819
C1	C2	H8	110.210	C2	C1	H3	114.669
C2	C1	F4	110.867	C2	C1	Cl5	108.998
H3	C1	F4	110.482	H3	C1	Cl5	103.522
F4	C1	Cl5	107.846	H6	C2	H7	109.104
H6	C2	H8	109.550	H7	C2	H8	109.598

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

using model chemistry: MP2/3-21G

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	ESP
1	C	0.033	0.400
2	C	-0.588	-0.362
3	H	0.243	0.071
4	F	-0.288	-0.225
5	Cl	-0.075	-0.255
6	H	0.236	0.139
7	H	0.221	0.122
8	H	0.218	0.110

	x	y	z	Total
	2.098	-1.555	1.159	2.857
CHELPG
AIM
ESP	2.152	-1.519	1.193	2.892

	x	y	z
x	6.168	0.111	0.430
y	0.111	3.431	-0.003
z	0.430	-0.003	3.311

<r²>	112.260
(<r²>)^1/2	10.595

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

using model chemistry: MP2/3-21G

States and conformations

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