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	hartrees
Energy at 0K	-636.554338
Energy at 298.15K	-636.559156
Nuclear repulsion energy	163.031370

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3127	3064	3.19
2	A	3107	3044	4.03
3	A	3078	3016	12.05
4	A	3011	2949	1.21
5	A	1462	1433	7.60
6	A	1458	1428	11.95
7	A	1409	1380	47.33
8	A	1337	1310	12.41
9	A	1265	1240	45.58
10	A	1158	1134	29.12
11	A	1133	1110	106.13
12	A	1028	1007	27.08
13	A	911	893	41.21
14	A	630	617	75.52
15	A	453	444	15.47
16	A	348	341	2.27
17	A	311	304	2.69
18	A	264	259	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.448	0.085	0.402
C2	1.223	-1.070	-0.117
H3	0.445	0.196	1.497
F4	0.916	1.271	-0.169
Cl5	-1.353	-0.097	-0.055
H6	1.131	-1.122	-1.213
H7	2.289	-0.944	0.144
H8	0.861	-2.015	0.315

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.4843	1.1006	1.3970	1.8672	2.1295	2.1242	2.1420
C2	1.4843		2.1941	2.3613	2.7545	1.1018	1.1038	1.1007
H3	1.1006	2.1941		2.0377	2.3934	3.0917	2.5556	2.5422
F4	1.3970	2.3613	2.0377		2.6515	2.6203	2.6245	3.3219
Cl5	1.8672	2.7545	2.3934	2.6515		2.9265	3.7439	2.9526
H6	2.1295	1.1018	3.0917	2.6203	2.9265		1.7926	1.7903
H7	2.1242	1.1038	2.5556	2.6245	3.7439	1.7926		1.7929
H8	2.1420	1.1007	2.5422	3.3219	2.9526	1.7903	1.7929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.982	C1	C2	H7	109.443
C1	C2	H8	111.049	C2	C1	H3	115.359
C2	C1	F4	110.036	C2	C1	Cl5	110.020
H3	C1	F4	108.769	H3	C1	Cl5	104.520
F4	C1	Cl5	107.774	H6	C2	H7	108.730
H6	C2	H8	108.749	H7	C2	H8	108.844

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

using model chemistry: LSDA/6-31G

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	-0.097
2	C	-0.507
3	H	0.229
4	F	-0.252
5	Cl	0.001
6	H	0.219
7	H	0.206
8	H	0.202

	x	y	z	Total
	1.854	-1.686	1.102	2.737
CHELPG
AIM
ESP

	x	y	z
x	6.353	0.045	0.338
y	0.045	3.952	0.018
z	0.338	0.018	3.719

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

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