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	hartrees
Energy at 0K	-638.656600
Energy at 298.15K	-638.661495
Nuclear repulsion energy	164.807861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3041	12.85
2	A	3146	3021	14.29
3	A	3125	3001	16.07
4	A	3070	2948	6.60
5	A	1516	1456	2.21
6	A	1511	1451	4.03
7	A	1446	1388	22.09
8	A	1400	1344	13.51
9	A	1328	1275	56.67
10	A	1163	1117	112.96
11	A	1139	1094	25.29
12	A	1050	1008	24.64
13	A	922	886	50.25
14	A	666	640	77.96
15	A	473	455	11.08
16	A	371	356	1.92
17	A	321	308	1.85
18	A	263	253	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.420	0.107	0.389
C2	1.264	-1.041	-0.112
H3	0.429	0.214	1.476
F4	0.850	1.281	-0.166
Cl5	-1.331	-0.128	-0.055
H6	1.189	-1.114	-1.200
H7	2.309	-0.856	0.162
H8	0.940	-1.985	0.334

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5101	1.0920	1.3682	1.8213	2.1463	2.1322	2.1559
C2	1.5101		2.1892	2.3589	2.7510	1.0932	1.0956	1.0928
H3	1.0920	2.1892		2.0030	2.3571	3.0823	2.5310	2.5297
F4	1.3682	2.3589	2.0030		2.5989	2.6300	2.6077	3.3048
Cl5	1.8213	2.7510	2.3571	2.5989		2.9380	3.7177	2.9588
H6	2.1463	1.0932	3.0823	2.6300	2.9380		1.7815	1.7815
H7	2.1322	1.0956	2.5310	2.6077	3.7177	1.7815		1.7822
H8	2.1559	1.0928	2.5297	3.3048	2.9588	1.7815	1.7822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.029	C1	C2	H7	108.782
C1	C2	H8	110.824	C2	C1	H3	113.584
C2	C1	F4	109.980	C2	C1	Cl5	110.995
H3	C1	F4	108.492	H3	C1	Cl5	105.253
F4	C1	Cl5	108.310	H6	C2	H7	108.954
H6	C2	H8	109.166	H7	C2	H8	109.054

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

using model chemistry: B3LYP/6-31G*

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	CHELPG	ESP
1	C	0.102	0.251	0.219
2	C	-0.464	-0.236	-0.283
3	H	0.182	0.083	0.097
4	F	-0.270	-0.182	-0.170
5	Cl	-0.083	-0.191	-0.183
6	H	0.187	0.102	0.118
7	H	0.173	0.095	0.110
8	H	0.173	0.077	0.093

	x	y	z	Total
	1.648	-1.295	0.931	2.294
CHELPG	1.707	-1.276	0.987	2.349
AIM
ESP	1.714	-1.275	0.985	2.352

	x	y	z
x	6.182	0.025	0.292
y	0.025	4.131	0.052
z	0.292	0.052	3.986

<r²>	106.623
(<r²>)^1/2	10.326

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

using model chemistry: B3LYP/6-31G*

States and conformations

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