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	hartrees
Energy at 0K	-638.662829
Energy at 298.15K	-638.667724
Nuclear repulsion energy	165.896343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3063	5.83
2	A	3167	3045	7.40
3	A	3120	2999	17.92
4	A	3073	2954	5.22
5	A	1453	1397	1.94
6	A	1445	1389	5.22
7	A	1398	1344	35.24
8	A	1356	1303	5.09
9	A	1280	1231	45.06
10	A	1154	1109	123.69
11	A	1130	1086	37.78
12	A	1025	986	23.87
13	A	917	881	45.16
14	A	679	653	69.12
15	A	469	451	8.99
16	A	375	360	1.92
17	A	318	306	1.81
18	A	253	243	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.414	0.105	0.385
C2	1.250	-1.037	-0.111
H3	0.423	0.215	1.477
F4	0.843	1.276	-0.165
Cl5	-1.317	-0.127	-0.055
H6	1.173	-1.110	-1.203
H7	2.299	-0.857	0.163
H8	0.919	-1.980	0.338

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5001	1.0975	1.3630	1.8006	2.1389	2.1284	2.1460
C2	1.5001		2.1850	2.3489	2.7243	1.0970	1.0988	1.0961
H3	1.0975	2.1850		1.9998	2.3431	3.0823	2.5292	2.5224
F4	1.3630	2.3489	1.9998		2.5776	2.6224	2.6036	3.2955
Cl5	1.8006	2.7243	2.3431	2.5776		2.9128	3.6954	2.9301
H6	2.1389	1.0970	3.0823	2.6224	2.9128		1.7882	1.7878
H7	2.1284	1.0988	2.5292	2.6036	3.6954	1.7882		1.7881
H8	2.1460	1.0961	2.5224	3.2955	2.9301	1.7878	1.7881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.916	C1	C2	H7	108.990
C1	C2	H8	110.534	C2	C1	H3	113.627
C2	C1	F4	110.158	C2	C1	Cl5	110.926
H3	C1	F4	108.246	H3	C1	Cl5	105.309
F4	C1	Cl5	108.337	H6	C2	H7	109.057
H6	C2	H8	109.210	H7	C2	H8	109.109

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

using model chemistry: B1B95/cc-pVDZ

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	-0.024
3	H	0.071
4	F	-0.195
5	Cl	-0.123
6	H	0.064
7	H	0.056
8	H	0.054

	x	y	z	Total
	1.497	-1.358	0.913	2.218
CHELPG
AIM
ESP

	x	y	z
x	6.205	-0.033	0.264
y	-0.033	4.228	0.100
z	0.264	0.100	4.038

<r²>	105.223
(<r²>)^1/2	10.258

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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