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	hartrees
Energy at 0K	-193.403556
Energy at 298.15K	-193.397841
Nuclear repulsion energy	107.872011

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3193	3069	34.92
2	A	3173	3049	3.65
3	A	3159	3036	11.44
4	A	3066	2947	6.50
5	A	1508	1449	8.38
6	A	1499	1441	10.53
7	A	1451	1395	29.29
8	A	1356	1304	11.69
9	A	1297	1247	46.00
10	A	1146	1102	26.62
11	A	1120	1076	93.51
12	A	1040	999	36.55
13	A	871	837	67.29
14	A	630	606	67.81
15	A	453	436	13.80
16	A	345	331	2.16
17	A	311	299	3.10
18	A	251	241	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.015	0.041	0.388
C2	1.173	-0.751	-0.113
H3	-0.085	0.138	1.473
F4	0.015	1.362	-0.159
Cl5	-1.630	-0.757	-0.141
H6	1.156	-0.818	-1.205
H7	2.099	-0.250	0.195
H8	1.160	-1.763	0.305

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5131	1.0908	1.4308	1.8779	2.1559	2.1424	2.1538
C2	1.5131		2.2110	2.4104	2.8037	1.0942	1.0970	1.0949
H3	1.0908	2.2110		2.0425	2.4064	3.1025	2.5599	2.5544
F4	1.4308	2.4104	2.0425		2.6826	2.6740	2.6588	3.3604
Cl5	1.8779	2.8037	2.4064	2.6826		2.9835	3.7786	2.9994
H6	2.1559	1.0942	3.1025	2.6740	2.9835		1.7812	1.7817
H7	2.1424	1.0970	2.5599	2.6588	3.7786	1.7812		1.7839
H8	2.1538	1.0949	2.5544	3.3604	2.9994	1.7817	1.7839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.528	C1	C2	H7	109.289
C1	C2	H8	110.318	C2	C1	H3	115.272
C2	C1	F4	109.895	C2	C1	Cl5	111.084
H3	C1	F4	107.428	H3	C1	Cl5	105.207
F4	C1	Cl5	107.577	H6	C2	H7	108.762
H6	C2	H8	108.956	H7	C2	H8	108.952

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

using model chemistry: B3LYP/LANL2DZ

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	-0.082
2	C	-0.567
3	H	0.251
4	F	-0.225
5	Cl	-0.066
6	H	0.245
7	H	0.223
8	H	0.221

	x	y	z	Total
	2.284	-1.387	1.308	2.975
CHELPG
AIM
ESP

	x	y	z
x	5.537	0.862	0.466
y	0.862	3.996	0.208
z	0.466	0.208	3.290

<r²>	86.090
(<r²>)^1/2	9.278

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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