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	hartrees
Energy at 0K	-638.351064
Energy at 298.15K	-638.355993
HF Energy	-638.351064
Nuclear repulsion energy	165.920869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	3043	7.47
2	A	3172	3028	7.59
3	A	3144	3002	10.14
4	A	3081	2941	4.96
5	A	1486	1419	4.35
6	A	1483	1416	5.20
7	A	1424	1360	32.92
8	A	1368	1307	7.53
9	A	1319	1259	48.28
10	A	1142	1091	19.10
11	A	1140	1089	139.14
12	A	1044	996	28.28
13	A	916	875	61.01
14	A	697	666	70.29
15	A	480	458	8.88
16	A	380	363	2.09
17	A	327	312	1.89
18	A	256	245	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.406	0.099	0.386
C2	1.260	-1.032	-0.112
H3	0.426	0.217	1.472
F4	0.832	1.284	-0.164
Cl5	-1.314	-0.133	-0.055
H6	1.187	-1.109	-1.199
H7	2.301	-0.841	0.166
H8	0.940	-1.975	0.335

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5026	1.0921	1.3739	1.7904	2.1410	2.1274	2.1429
C2	1.5026		2.1827	2.3555	2.7274	1.0923	1.0940	1.0922
H3	1.0921	2.1827		1.9947	2.3410	3.0776	2.5185	2.5223
F4	1.3739	2.3555	1.9947		2.5735	2.6312	2.6043	3.2989
Cl5	1.7904	2.7274	2.3410	2.5735		2.9186	3.6905	2.9374
H6	2.1410	1.0923	3.0776	2.6312	2.9186		1.7819	1.7793
H7	2.1274	1.0940	2.5185	2.6043	3.6905	1.7819		1.7799
H8	2.1429	1.0922	2.5223	3.2989	2.9374	1.7793	1.7799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.191	C1	C2	H7	109.013
C1	C2	H8	110.343	C2	C1	H3	113.594
C2	C1	F4	109.859	C2	C1	Cl5	111.536
H3	C1	F4	107.423	H3	C1	Cl5	106.061
F4	C1	Cl5	108.113	H6	C2	H7	109.182
H6	C2	H8	109.078	H7	C2	H8	109.010

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

using model chemistry: HSEh1PBE/6-31+G**

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	-0.008
2	C	-0.534
3	H	0.201
4	F	-0.238
5	Cl	-0.006
6	H	0.204
7	H	0.191
8	H	0.192

	x	y	z	Total
	1.472	-1.610	1.015	2.406
CHELPG
AIM
ESP

	x	y	z
x	6.729	0.031	0.223
y	0.031	5.001	0.041
z	0.223	0.041	4.747

<r²>	105.640
(<r²>)^1/2	10.278

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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