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	hartrees
Energy at 0K	-637.056644
Energy at 298.15K	-637.061780
Nuclear repulsion energy	167.017444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3313	3010	33.14
2	A	3275	2975	9.69
3	A	3260	2961	13.81
4	A	3187	2895	10.36
5	A	1605	1458	2.46
6	A	1597	1451	3.26
7	A	1557	1414	26.57
8	A	1507	1369	12.49
9	A	1440	1308	66.98
10	A	1255	1140	155.42
11	A	1222	1110	20.59
12	A	1132	1028	27.74
13	A	990	900	67.22
14	A	741	673	88.88
15	A	513	466	11.46
16	A	413	375	2.40
17	A	348	316	1.57
18	A	276	251	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.407	0.112	0.383
C2	1.274	-1.014	-0.110
H3	0.424	0.224	1.454
F4	0.809	1.273	-0.165
Cl5	-1.310	-0.142	-0.054
H6	1.202	-1.093	-1.187
H7	2.303	-0.806	0.164
H8	0.968	-1.951	0.339

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5049	1.0768	1.3452	1.7896	2.1337	2.1182	2.1392
C2	1.5049		2.1683	2.3347	2.7273	1.0828	1.0849	1.0827
H3	1.0768	2.1683		1.9671	2.3272	3.0524	2.5010	2.5046
F4	1.3452	2.3347	1.9671		2.5508	2.6072	2.5807	3.2672
Cl5	1.7896	2.7273	2.3272	2.5508		2.9151	3.6794	2.9353
H6	2.1337	1.0828	3.0524	2.6072	2.9151		1.7660	1.7663
H7	2.1182	1.0849	2.5010	2.5807	3.6794	1.7660		1.7673
H8	2.1392	1.0827	2.5046	3.2672	2.9353	1.7663	1.7673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.021	C1	C2	H7	108.662
C1	C2	H8	110.469	C2	C1	H3	113.212
C2	C1	F4	109.879	C2	C1	Cl5	111.465
H3	C1	F4	108.111	H3	C1	Cl5	105.871
F4	C1	Cl5	108.080	H6	C2	H7	109.115
H6	C2	H8	109.311	H7	C2	H8	109.239

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

using model chemistry: HF/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	0.199
2	C	-0.241
3	H	0.134
4	F	-0.302
5	Cl	-0.143
6	H	0.127
7	H	0.112
8	H	0.114

	x	y	z	Total
	1.708	-1.587	1.128	2.590
CHELPG
AIM
ESP

	x	y	z
x	6.131	0.031	0.337
y	0.031	3.984	0.093
z	0.337	0.093	3.870

<r²>	104.877
(<r²>)^1/2	10.241

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

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

States and conformations

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