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	hartrees
Energy at 0K	-633.455839
Energy at 298.15K	-633.460625
Nuclear repulsion energy	162.517010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3121	3069	0.85
2	A	3090	3039	2.18
3	A	3053	3003	14.31
4	A	3005	2956	0.92
5	A	1484	1460	5.40
6	A	1475	1451	9.34
7	A	1410	1387	50.15
8	A	1368	1346	20.74
9	A	1252	1232	37.45
10	A	1188	1168	112.16
11	A	1133	1115	39.62
12	A	1027	1010	19.55
13	A	932	917	31.87
14	A	605	595	73.98
15	A	435	428	17.61
16	A	332	327	3.38
17	A	306	301	2.27
18	A	266	262	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	-0.483	-0.104	0.401
C2	-1.182	1.103	-0.116
H3	-0.453	-0.182	1.499
F4	-0.960	-1.253	-0.173
Cl5	1.363	0.074	-0.053
H6	-1.072	1.150	-1.212
H7	-2.257	1.043	0.133
H8	-0.756	2.014	0.329

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.4873	1.1011	1.3709	1.9092	2.1259	2.1292	2.1367
C2	1.4873		2.1890	2.3674	2.7459	1.1021	1.1050	1.1000
H3	1.1011	2.1890		2.0495	2.4026	3.0831	2.5731	2.5070
F4	1.3709	2.3674	2.0495		2.6783	2.6204	2.6547	3.3122
Cl5	1.9092	2.7459	2.4026	2.6783		2.9033	3.7519	2.8985
H6	2.1259	1.1021	3.0831	2.6204	2.9033		1.7955	1.7945
H7	2.1292	1.1050	2.5731	2.6547	3.7519	1.7955		1.7984
H8	2.1367	1.1000	2.5070	3.3122	2.8985	1.7945	1.7984

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.470	C1	C2	H7	109.555
C1	C2	H8	110.448	C2	C1	H3	114.668
C2	C1	F4	111.778	C2	C1	Cl5	107.235
H3	C1	F4	111.548	H3	C1	Cl5	102.567
F4	C1	Cl5	108.359	H6	C2	H7	108.884
H6	C2	H8	109.159	H7	C2	H8	109.299

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

using model chemistry: LSDA/3-21G

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	-0.115
2	C	-0.664
3	H	0.271
4	F	-0.209
5	Cl	-0.051
6	H	0.267
7	H	0.251
8	H	0.252

	x	y	z	Total
	-2.260	1.352	1.016	2.823
CHELPG
AIM
ESP

	x	y	z
x	6.224	0.004	-0.338
y	0.004	3.653	-0.026
z	-0.338	-0.026	3.465

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G

States and conformations

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