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	hartrees
Energy at 0K	-638.701257
Energy at 298.15K	-638.706210
Nuclear repulsion energy	166.142682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3037	11.00
2	A	3158	3021	11.71
3	A	3137	3001	12.37
4	A	3074	2941	5.00
5	A	1487	1423	3.77
6	A	1480	1416	4.24
7	A	1427	1365	32.47
8	A	1384	1324	7.02
9	A	1319	1262	50.69
10	A	1154	1104	138.96
11	A	1143	1094	19.84
12	A	1045	1000	27.56
13	A	923	883	54.51
14	A	689	660	75.48
15	A	480	459	9.55
16	A	383	367	1.97
17	A	325	311	1.71
18	A	262	251	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.411	0.104	0.385
C2	1.256	-1.032	-0.111
H3	0.423	0.216	1.468
F4	0.837	1.276	-0.165
Cl5	-1.316	-0.130	-0.055
H6	1.178	-1.109	-1.195
H7	2.296	-0.844	0.160
H8	0.936	-1.973	0.337

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5004	1.0888	1.3627	1.7970	2.1348	2.1227	2.1427
C2	1.5004		2.1780	2.3466	2.7255	1.0899	1.0918	1.0895
H3	1.0888	2.1780		1.9905	2.3370	3.0688	2.5190	2.5161
F4	1.3627	2.3466	1.9905		2.5735	2.6204	2.5945	3.2887
Cl5	1.7970	2.7255	2.3370	2.5735		2.9115	3.6883	2.9356
H6	2.1348	1.0899	3.0688	2.6204	2.9115		1.7767	1.7754
H7	2.1227	1.0918	2.5190	2.5945	3.6883	1.7767		1.7765
H8	2.1427	1.0895	2.5161	3.2887	2.9356	1.7754	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.002	C1	C2	H7	108.932
C1	C2	H8	110.654	C2	C1	H3	113.581
C2	C1	F4	110.001	C2	C1	Cl5	111.175
H3	C1	F4	108.054	H3	C1	Cl5	105.512
F4	C1	Cl5	108.283	H6	C2	H7	109.059
H6	C2	H8	109.106	H7	C2	H8	109.060

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

using model chemistry: mPW1PW91/6-311G**

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	0.035
2	C	-0.332
3	H	0.173
4	F	-0.225
5	Cl	-0.098
6	H	0.158
7	H	0.144
8	H	0.146

	x	y	z	Total
	1.592	-1.478	0.995	2.390
CHELPG
AIM
ESP

	x	y	z
x	6.511	-0.026	0.311
y	-0.026	4.294	0.109
z	0.311	0.109	4.077

<r²>	105.378
(<r²>)^1/2	10.265

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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