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	hartrees
Energy at 0K	-638.599353
Energy at 298.15K	-638.604168
Nuclear repulsion energy	161.337233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3063	19.86
2	A	3166	3046	4.69
3	A	3149	3030	4.86
4	A	3069	2953	4.62
5	A	1530	1472	5.44
6	A	1524	1466	7.90
7	A	1470	1415	20.38
8	A	1384	1331	14.15
9	A	1309	1260	58.28
10	A	1161	1117	43.98
11	A	1143	1100	64.71
12	A	1053	1013	28.83
13	A	905	871	58.56
14	A	619	595	83.71
15	A	455	437	16.98
16	A	345	331	2.20
17	A	311	299	2.63
18	A	256	246	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.454	0.084	0.405
C2	1.258	-1.073	-0.119
H3	0.449	0.200	1.487
F4	0.912	1.291	-0.169
Cl5	-1.372	-0.107	-0.056
H6	1.177	-1.130	-1.207
H7	2.310	-0.926	0.149
H8	0.911	-2.014	0.314

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5034	1.0882	1.4125	1.8933	2.1436	2.1291	2.1493
C2	1.5034		2.2029	2.3901	2.8029	1.0926	1.0957	1.0923
H3	1.0882	2.2029		2.0363	2.4068	3.0911	2.5540	2.5475
F4	1.4125	2.3901	2.0363		2.6802	2.6477	2.6409	3.3402
Cl5	1.8933	2.8029	2.4068	2.6802		2.9783	3.7783	2.9976
H6	2.1436	1.0926	3.0911	2.6477	2.9783		1.7787	1.7791
H7	2.1291	1.0957	2.5540	2.6409	3.7783	1.7787		1.7804
H8	2.1493	1.0923	2.5475	3.3402	2.9976	1.7791	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.326	C1	C2	H7	108.990
C1	C2	H8	110.795	C2	C1	H3	115.495
C2	C1	F4	110.064	C2	C1	Cl5	110.692
H3	C1	F4	108.338	H3	C1	Cl5	104.389
F4	C1	Cl5	107.452	H6	C2	H7	108.743
H6	C2	H8	109.032	H7	C2	H8	108.916

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

using model chemistry: B3LYP/6-31G

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	0.018
2	C	-0.415
3	H	0.201
4	F	-0.302
5	Cl	-0.035
6	H	0.189
7	H	0.174
8	H	0.170

	x	y	z	Total
	1.926	-1.788	1.192	2.886
CHELPG
AIM
ESP

	x	y	z
x	6.331	0.090	0.373
y	0.090	3.835	0.001
z	0.373	0.001	3.590

<r²>	110.779
(<r²>)^1/2	10.525

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

using model chemistry: B3LYP/6-31G

States and conformations

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