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	hartrees
Energy at 0K	-631.247787
Energy at 298.15K	-631.252354
Nuclear repulsion energy	160.064620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3502	3125	0.39
2	A	3483	3108	0.30
3	A	3316	2959	0.55
4	A	3272	2920	7.18
5	A	1656	1478	1.26
6	A	1651	1474	3.76
7	A	1544	1378	5.75
8	A	1470	1312	30.22
9	A	1335	1192	53.61
10	A	1266	1129	57.60
11	A	1162	1037	17.75
12	A	1093	976	9.59
13	A	970	865	18.59
14	A	703	628	42.29
15	A	469	418	4.72
16	A	361	322	2.75
17	A	301	268	2.62
18	A	196	175	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.459	0.135	0.388
C2	1.259	-1.114	-0.114
H3	0.457	0.199	1.507
F4	0.915	1.312	-0.173
Cl5	-1.374	-0.112	-0.054
H6	1.187	-1.199	-1.208
H7	2.318	-1.004	0.174
H8	0.850	-2.023	0.351

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5657	1.1212	1.3817	1.9012	2.2035	2.1908	2.1935
C2	1.5657		2.2348	2.4511	2.8180	1.1002	1.1025	1.0999
H3	1.1212	2.2348		2.0668	2.4260	3.1400	2.5864	2.5358
F4	1.3817	2.4511	2.0668		2.6986	2.7296	2.7299	3.3768
Cl5	1.9012	2.8180	2.4260	2.6986		3.0116	3.8050	2.9603
H6	2.2035	1.1002	3.1400	2.7296	3.0116		1.7964	1.7952
H7	2.1908	1.1025	2.5864	2.7299	3.8050	1.7964		1.7957
H8	2.1935	1.0999	2.5358	3.3768	2.9603	1.7952	1.7957

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.267	C1	C2	H7	109.152
C1	C2	H8	109.510	C2	C1	H3	111.486
C2	C1	F4	112.379	C2	C1	Cl5	108.359
H3	C1	F4	110.903	H3	C1	Cl5	103.757
F4	C1	Cl5	109.560	H6	C2	H7	109.285
H6	C2	H8	109.365	H7	C2	H8	109.244

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

using model chemistry: B3LYP/STO-3G

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	-0.226
3	H	0.102
4	F	-0.056
5	Cl	-0.204
6	H	0.098
7	H	0.091
8	H	0.099

	x	y	z	Total
	2.426	-0.533	0.768	2.600
CHELPG
AIM
ESP

	x	y	z
x	3.687	0.238	0.254
y	0.238	2.023	-0.031
z	0.254	-0.031	1.781

<r²>	110.794
(<r²>)^1/2	10.526

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

using model chemistry: B3LYP/STO-3G

States and conformations

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