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	hartrees
Energy at 0K	-638.571869
Energy at 298.15K	-638.576773
Nuclear repulsion energy	165.322632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3062	6.15
2	A	3155	3045	7.60
3	A	3110	3001	17.63
4	A	3062	2954	5.45
5	A	1456	1405	2.29
6	A	1449	1398	5.15
7	A	1399	1351	32.91
8	A	1357	1309	5.44
9	A	1283	1238	45.28
10	A	1146	1105	123.92
11	A	1128	1089	35.07
12	A	1028	992	24.62
13	A	913	881	48.93
14	A	677	654	69.89
15	A	473	456	9.21
16	A	375	362	1.78
17	A	322	311	1.93
18	A	255	246	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.415	0.105	0.384
C2	1.257	-1.040	-0.111
H3	0.424	0.215	1.478
F4	0.846	1.281	-0.165
Cl5	-1.322	-0.128	-0.055
H6	1.183	-1.118	-1.205
H7	2.307	-0.859	0.166
H8	0.925	-1.985	0.341

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5043	1.0997	1.3669	1.8074	2.1467	2.1339	2.1516
C2	1.5043		2.1891	2.3573	2.7359	1.0991	1.1011	1.0985
H3	1.0997	2.1891		2.0035	2.3486	3.0903	2.5339	2.5264
F4	1.3669	2.3573	2.0035		2.5878	2.6362	2.6119	3.3055
Cl5	1.8074	2.7359	2.3486	2.5878		2.9287	3.7086	2.9421
H6	2.1467	1.0991	3.0903	2.6362	2.9287		1.7915	1.7905
H7	2.1339	1.1011	2.5339	2.6119	3.7086	1.7915		1.7909
H8	2.1516	1.0985	2.5264	3.3055	2.9421	1.7905	1.7909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.117	C1	C2	H7	108.995
C1	C2	H8	110.545	C2	C1	H3	113.510
C2	C1	F4	110.283	C2	C1	Cl5	111.075
H3	C1	F4	108.140	H3	C1	Cl5	105.162
F4	C1	Cl5	108.426	H6	C2	H7	109.019
H6	C2	H8	109.124	H7	C2	H8	109.013

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

using model chemistry: B3PW91/cc-pVDZ

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	0.095
2	C	-0.060
3	H	0.082
4	F	-0.196
5	Cl	-0.128
6	H	0.075
7	H	0.067
8	H	0.066

	x	y	z	Total
	1.534	-1.361	0.915	2.246
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>	105.903
(<r²>)^1/2	10.291

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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