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	hartrees
Energy at 0K	-629.760165
Energy at 298.15K	-629.765029
Nuclear repulsion energy	163.250576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3774	3081	1.12
2	A	3760	3070	1.12
3	A	3597	2937	1.61
4	A	3579	2922	0.49
5	A	1801	1471	0.95
6	A	1795	1466	2.21
7	A	1709	1395	4.11
8	A	1624	1326	25.94
9	A	1503	1227	80.19
10	A	1390	1135	32.26
11	A	1293	1055	16.87
12	A	1214	991	12.70
13	A	1093	893	16.51
14	A	825	673	42.53
15	A	512	418	7.29
16	A	402	328	4.30
17	A	337	275	2.60
18	A	219	179	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.428	0.128	0.385
C2	1.275	-1.068	-0.113
H3	0.447	0.198	1.485
F4	0.849	1.309	-0.168
Cl5	-1.338	-0.135	-0.054
H6	1.207	-1.152	-1.193
H7	2.312	-0.908	0.169
H8	0.917	-1.986	0.342

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5478	1.1024	1.3697	1.8387	2.1762	2.1611	2.1703
C2	1.5478		2.2005	2.4153	2.7748	1.0855	1.0870	1.0851
H3	1.1024	2.2005		2.0318	2.3797	3.0940	2.5370	2.5091
F4	1.3697	2.4153	2.0318		2.6225	2.6897	2.6777	3.3346
Cl5	1.8387	2.7748	2.3797	2.6225		2.9679	3.7377	2.9443
H6	2.1762	1.0855	3.0940	2.6897	2.9679		1.7708	1.7713
H7	2.1611	1.0870	2.5370	2.6777	3.7377	1.7708		1.7712
H8	2.1703	1.0851	2.5091	3.3346	2.9443	1.7713	1.7712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.230	C1	C2	H7	108.956
C1	C2	H8	109.792	C2	C1	H3	111.148
C2	C1	F4	111.619	C2	C1	Cl5	109.745
H3	C1	F4	110.081	H3	C1	Cl5	105.259
F4	C1	Cl5	108.769	H6	C2	H7	109.200
H6	C2	H8	109.379	H7	C2	H8	109.265

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

using model chemistry: HF/STO-3G

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	0.162
2	C	-0.188
3	H	0.094
4	F	-0.122
5	Cl	-0.202
6	H	0.088
7	H	0.081
8	H	0.087

	x	y	z	Total
	2.283	-0.826	0.918	2.595
CHELPG
AIM
ESP

	x	y	z
x	3.345	0.200	0.276
y	0.200	1.833	-0.020
z	0.276	-0.020	1.723

<r²>	107.397
(<r²>)^1/2	10.363

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

using model chemistry: HF/STO-3G

States and conformations

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