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	hartrees
Energy at 0K	-635.485951
Energy at 298.15K	-635.490726
Nuclear repulsion energy	160.831428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3067	9.87
2	A	3159	3048	12.33
3	A	3140	3030	1.35
4	A	3070	2962	3.65
5	A	1552	1497	4.24
6	A	1543	1489	6.28
7	A	1473	1421	22.80
8	A	1410	1361	18.43
9	A	1296	1250	56.67
10	A	1184	1143	106.85
11	A	1138	1098	24.17
12	A	1056	1019	19.93
13	A	922	890	44.73
14	A	596	575	82.72
15	A	436	421	18.68
16	A	328	316	3.80
17	A	304	293	2.21
18	A	257	248	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	-0.487	-0.103	0.405
C2	-1.225	1.102	-0.118
H3	-0.458	-0.187	1.489
F4	-0.951	-1.274	-0.173
Cl5	1.384	0.088	-0.054
H6	-1.124	1.153	-1.205
H7	-2.287	1.007	0.136
H8	-0.825	2.014	0.328

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5068	1.0876	1.3860	1.9355	2.1390	2.1319	2.1451
C2	1.5068		2.1982	2.3925	2.7995	1.0922	1.0962	1.0908
H3	1.0876	2.1982		2.0461	2.4183	3.0814	2.5692	2.5150
F4	1.3860	2.3925	2.0461		2.7059	2.6435	2.6615	3.3282
Cl5	1.9355	2.7995	2.4183	2.7059		2.9580	3.7888	2.9557
H6	2.1390	1.0922	3.0814	2.6435	2.9580		1.7806	1.7829
H7	2.1319	1.0962	2.5692	2.6615	3.7888	1.7806		1.7848
H8	2.1451	1.0908	2.5150	3.3282	2.9557	1.7829	1.7848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.748	C1	C2	H7	108.952
C1	C2	H8	110.311	C2	C1	H3	114.880
C2	C1	F4	111.528	C2	C1	Cl5	108.188
H3	C1	F4	111.041	H3	C1	Cl5	102.610
F4	C1	Cl5	107.964	H6	C2	H7	108.905
H6	C2	H8	109.515	H7	C2	H8	109.385

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

using model chemistry: B3LYP/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	ESP
1	C	-0.017	0.340
2	C	-0.593	-0.387
3	H	0.253	0.089
4	F	-0.257	-0.187
5	Cl	-0.083	-0.263
6	H	0.243	0.151
7	H	0.226	0.133
8	H	0.227	0.125

	x	y	z	Total
	-2.321	1.450	1.112	2.954
CHELPG
AIM
ESP	-2.375	1.419	1.147	2.995

	x	y	z
x	6.283	0.049	-0.387
y	0.049	3.548	-0.016
z	-0.387	-0.016	3.362

<r²>	111.480
(<r²>)^1/2	10.558

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

using model chemistry: B3LYP/3-21G

States and conformations

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