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	hartrees
Energy at 0K	-52.779279
Energy at 298.15K	-52.784067
Nuclear repulsion energy	68.508779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3056	30.18
2	A	3117	3037	7.95
3	A	3108	3029	10.31
4	A	3016	2939	7.87
5	A	1503	1465	5.27
6	A	1495	1457	8.73
7	A	1445	1408	23.36
8	A	1347	1312	13.16
9	A	1293	1260	56.68
10	A	1137	1108	27.38
11	A	1110	1082	76.92
12	A	1029	1002	34.14
13	A	864	842	77.87
14	A	633	617	78.25
15	A	449	438	13.96
16	A	343	334	1.88
17	A	305	297	3.04
18	A	239	233	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.095	0.076	0.400
C2	1.114	-0.932	-0.109
H3	0.056	0.205	1.483
F4	0.372	1.367	-0.169
Cl5	-1.657	-0.403	-0.110
H6	1.068	-1.001	-1.200
H7	2.119	-0.605	0.187
H8	0.918	-1.920	0.320

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5214	1.0918	1.4375	1.8860	2.1601	2.1466	2.1612
C2	1.5214		2.2241	2.4168	2.8210	1.0940	1.0971	1.0949
H3	1.0918	2.2241		2.0445	2.4173	3.1106	2.5677	2.5715
F4	1.4375	2.4168	2.0445		2.6927	2.6747	2.6589	3.3682
Cl5	1.8860	2.8210	2.4173	2.6927		2.9951	3.7928	3.0198
H6	2.1601	1.0940	3.1106	2.6747	2.9951		1.7836	1.7827
H7	2.1466	1.0971	2.5677	2.6589	3.7928	1.7836		1.7857
H8	2.1612	1.0949	2.5715	3.3682	3.0198	1.7827	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.295	C1	C2	H7	109.050
C1	C2	H8	110.329	C2	C1	H3	115.684
C2	C1	F4	109.495	C2	C1	Cl5	111.315
H3	C1	F4	107.070	H3	C1	Cl5	105.413
F4	C1	Cl5	107.459	H6	C2	H7	108.983
H6	C2	H8	109.059	H7	C2	H8	109.098

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

using model chemistry: B3LYP/CEP-121G

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	-0.100
2	C	-0.430
3	H	0.200
4	F	-0.216
5	Cl	0.002
6	H	0.192
7	H	0.178
8	H	0.174

	x	y	z	Total
	1.969	-1.769	1.322	2.958
CHELPG
AIM
ESP

	x	y	z
x	6.725	0.478	0.438
y	0.478	4.432	0.118
z	0.438	0.118	4.034

<r²>	78.525
(<r²>)^1/2	8.861

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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