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	hartrees
Energy at 0K	-635.164586
Energy at 298.15K	-635.169418
HF Energy	-635.164586
Nuclear repulsion energy	161.999411

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3203	3085	5.27
2	A	3179	3062	12.33
3	A	3166	3049	1.90
4	A	3089	2976	2.27
5	A	1548	1491	5.63
6	A	1539	1482	7.03
7	A	1473	1419	32.18
8	A	1412	1360	18.07
9	A	1308	1260	53.38
10	A	1196	1152	113.27
11	A	1154	1112	24.45
12	A	1064	1025	20.70
13	A	939	905	42.78
14	A	619	596	81.70
15	A	442	426	17.49
16	A	337	324	3.15
17	A	312	301	2.13
18	A	264	254	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.476	0.102	0.404
C2	1.212	-1.097	-0.118
H3	0.454	0.185	1.489
F4	0.942	1.269	-0.172
Cl5	-1.368	-0.087	-0.054
H6	1.109	-1.148	-1.204
H7	2.274	-1.002	0.134
H8	0.814	-2.010	0.328

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.4999	1.0886	1.3825	1.9087	2.1322	2.1275	2.1397
C2	1.4999		2.1905	2.3820	2.7706	1.0927	1.0961	1.0912
H3	1.0886	2.1905		2.0423	2.4023	3.0753	2.5612	2.5089
F4	1.3825	2.3820	2.0423		2.6809	2.6335	2.6514	3.3195
Cl5	1.9087	2.7706	2.4023	2.6809		2.9291	3.7599	2.9326
H6	2.1322	1.0927	3.0753	2.6335	2.9291		1.7808	1.7828
H7	2.1275	1.0961	2.5612	2.6514	3.7599	1.7808		1.7850
H8	2.1397	1.0912	2.5089	3.3195	2.9326	1.7828	1.7850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.663	C1	C2	H7	109.085
C1	C2	H8	110.345	C2	C1	H3	114.685
C2	C1	F4	111.401	C2	C1	Cl5	108.148
H3	C1	F4	110.916	H3	C1	Cl5	103.112
F4	C1	Cl5	108.018	H6	C2	H7	108.900
H6	C2	H8	109.439	H7	C2	H8	109.386

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

using model chemistry: HSEh1PBE/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
1	C	-0.063
2	C	-0.665
3	H	0.278
4	F	-0.263
5	Cl	-0.057
6	H	0.268
7	H	0.252
8	H	0.250

	x	y	z	Total
	2.237	-1.506	1.127	2.922
CHELPG
AIM
ESP

	x	y	z
x	6.134	0.044	0.376
y	0.044	3.531	0.021
z	0.376	0.021	3.356

<r²>	109.942
(<r²>)^1/2	10.485

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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