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	hartrees
Energy at 0K	-638.326750
Energy at 298.15K	-638.331589
Nuclear repulsion energy	164.405829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3084	3052	12.63
2	A	3065	3033	13.55
3	A	3033	3001	18.52
4	A	2987	2956	6.99
5	A	1453	1438	4.58
6	A	1448	1433	4.74
7	A	1382	1368	31.50
8	A	1339	1325	6.95
9	A	1275	1262	50.04
10	A	1110	1098	47.90
11	A	1099	1087	94.74
12	A	1009	998	28.95
13	A	883	874	58.66
14	A	646	639	82.26
15	A	463	458	10.55
16	A	364	360	1.80
17	A	314	311	1.81
18	A	264	261	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.420	0.102	0.389
C2	1.254	-1.050	-0.111
H3	0.430	0.219	1.482
F4	0.863	1.283	-0.167
Cl5	-1.332	-0.122	-0.055
H6	1.178	-1.124	-1.205
H7	2.307	-0.877	0.161
H8	0.922	-1.998	0.335

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5075	1.0994	1.3783	1.8219	2.1493	2.1377	2.1594
C2	1.5075		2.1973	2.3665	2.7478	1.0989	1.1013	1.0986
H3	1.0994	2.1973		2.0097	2.3638	3.0959	2.5433	2.5438
F4	1.3783	2.3665	2.0097		2.6088	2.6404	2.6193	3.3194
Cl5	1.8219	2.7478	2.3638	2.6088		2.9370	3.7226	2.9577
H6	2.1493	1.0989	3.0959	2.6404	2.9370		1.7891	1.7892
H7	2.1377	1.1013	2.5433	2.6193	3.7226	1.7891		1.7897
H8	2.1594	1.0986	2.5438	3.3194	2.9577	1.7892	1.7897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.106	C1	C2	H7	109.060
C1	C2	H8	110.930	C2	C1	H3	113.972
C2	C1	F4	110.099	C2	C1	Cl5	110.884
H3	C1	F4	107.882	H3	C1	Cl5	105.338
F4	C1	Cl5	108.417	H6	C2	H7	108.808
H6	C2	H8	109.008	H7	C2	H8	108.889

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

using model chemistry: PBEPBE/6-311G*

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	-0.055
2	C	-0.650
3	H	0.249
4	F	-0.190
5	Cl	-0.083
6	H	0.250
7	H	0.238
8	H	0.240

	x	y	z	Total
	1.629	-1.395	0.950	2.346
CHELPG
AIM
ESP

	x	y	z
x	6.857	-0.048	0.314
y	-0.048	4.475	0.115
z	0.314	0.115	4.211

<r²>	107.367
(<r²>)^1/2	10.362

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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