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	hartrees
Energy at 0K	-638.332279
Energy at 298.15K	-638.337110
Nuclear repulsion energy	164.386340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3085	3057	9.23
2	A	3067	3039	9.98
3	A	3032	3005	16.57
4	A	2988	2961	5.03
5	A	1434	1421	3.85
6	A	1428	1415	4.44
7	A	1368	1356	30.38
8	A	1327	1315	5.93
9	A	1257	1246	47.93
10	A	1101	1091	36.01
11	A	1094	1084	108.10
12	A	1001	992	27.91
13	A	879	871	56.76
14	A	644	638	81.47
15	A	462	458	10.49
16	A	363	360	1.84
17	A	314	311	1.89
18	A	257	255	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.421	0.101	0.390
C2	1.256	-1.049	-0.112
H3	0.426	0.214	1.483
F4	0.861	1.284	-0.166
Cl5	-1.332	-0.123	-0.056
H6	1.176	-1.124	-1.205
H7	2.308	-0.871	0.159
H8	0.925	-1.995	0.337

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5077	1.0988	1.3793	1.8224	2.1484	2.1355	2.1568
C2	1.5077		2.1977	2.3668	2.7494	1.0985	1.1007	1.0983
H3	1.0988	2.1977		2.0133	2.3602	3.0950	2.5441	2.5382
F4	1.3793	2.3668	2.0133		2.6083	2.6410	2.6159	3.3181
Cl5	1.8224	2.7494	2.3602	2.6083		2.9349	3.7223	2.9591
H6	2.1484	1.0985	3.0950	2.6410	2.9349		1.7908	1.7896
H7	2.1355	1.1007	2.5441	2.6159	3.7223	1.7908		1.7902
H8	2.1568	1.0983	2.5382	3.3181	2.9591	1.7896	1.7902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.045	C1	C2	H7	108.905
C1	C2	H8	110.732	C2	C1	H3	114.033
C2	C1	F4	110.054	C2	C1	Cl5	110.953
H3	C1	F4	108.141	H3	C1	Cl5	105.085
F4	C1	Cl5	108.316	H6	C2	H7	109.028
H6	C2	H8	109.105	H7	C2	H8	108.997

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	-0.005
2	C	-0.329
3	H	0.175
4	F	-0.193
5	Cl	-0.094
6	H	0.157
7	H	0.143
8	H	0.145

	x	y	z	Total
	1.634	-1.400	0.948	2.351
CHELPG
AIM
ESP

	x	y	z
x	6.916	-0.059	0.309
y	-0.059	4.538	0.119
z	0.309	0.119	4.258

<r²>	107.347
(<r²>)^1/2	10.361

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-)