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	hartrees
Energy at 0K	-638.625083
Energy at 298.15K	-638.630028
Nuclear repulsion energy	166.028299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3200	3045	7.88
2	A	3182	3028	8.84
3	A	3141	2988	18.66
4	A	3092	2942	4.99
5	A	1503	1430	2.48
6	A	1497	1424	4.42
7	A	1437	1368	31.70
8	A	1394	1326	9.85
9	A	1328	1264	50.65
10	A	1179	1122	132.64
11	A	1147	1091	18.44
12	A	1051	1000	25.05
13	A	935	890	44.07
14	A	692	658	70.63
15	A	479	456	9.65
16	A	381	362	2.06
17	A	325	309	1.76
18	A	265	252	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.411	0.107	0.386
C2	1.256	-1.033	-0.111
H3	0.423	0.211	1.472
F4	0.838	1.275	-0.165
Cl5	-1.317	-0.130	-0.055
H6	1.182	-1.107	-1.197
H7	2.297	-0.846	0.163
H8	0.935	-1.975	0.334

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5037	1.0914	1.3608	1.7991	2.1380	2.1250	2.1475
C2	1.5037		2.1794	2.3467	2.7278	1.0906	1.0926	1.0901
H3	1.0914	2.1794		1.9964	2.3402	3.0717	2.5192	2.5175
F4	1.3608	2.3467	1.9964		2.5754	2.6184	2.5952	3.2899
Cl5	1.7991	2.7278	2.3402	2.5754		2.9156	3.6910	2.9375
H6	2.1380	1.0906	3.0717	2.6184	2.9156		1.7776	1.7770
H7	2.1250	1.0926	2.5192	2.5952	3.6910	1.7776		1.7776
H8	2.1475	1.0901	2.5175	3.2899	2.9375	1.7770	1.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.973	C1	C2	H7	108.839
C1	C2	H8	110.767	C2	C1	H3	113.287
C2	C1	F4	109.915	C2	C1	Cl5	111.049
H3	C1	F4	108.506	H3	C1	Cl5	105.494
F4	C1	Cl5	108.387	H6	C2	H7	109.020
H6	C2	H8	109.151	H7	C2	H8	109.062

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

using model chemistry: mPW1PW91/6-31G**

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	0.091
2	C	-0.417
3	H	0.172
4	F	-0.275
5	Cl	-0.064
6	H	0.174
7	H	0.161
8	H	0.159

	x	y	z	Total
	1.616	-1.320	0.929	2.284
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	105.158
(<r²>)^1/2	10.255

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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