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	hartrees
Energy at 0K	-638.638146
Energy at 298.15K	-638.643066
Nuclear repulsion energy	166.439886

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3043	6.30
2	A	3168	3025	8.27
3	A	3119	2977	15.71
4	A	3078	2939	5.28
5	A	1487	1420	2.05
6	A	1481	1414	4.16
7	A	1419	1355	29.55
8	A	1387	1324	4.66
9	A	1309	1249	44.50
10	A	1177	1124	127.02
11	A	1137	1086	19.72
12	A	1041	993	23.05
13	A	928	886	39.78
14	A	689	658	64.90
15	A	477	455	7.78
16	A	380	363	1.74
17	A	322	307	1.64
18	A	251	240	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.413	0.113	0.383
C2	1.257	-1.030	-0.110
H3	0.422	0.217	1.469
F4	0.828	1.275	-0.165
Cl5	-1.312	-0.133	-0.054
H6	1.183	-1.108	-1.195
H7	2.299	-0.846	0.165
H8	0.929	-1.967	0.340

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5046	1.0919	1.3502	1.7964	2.1391	2.1273	2.1440
C2	1.5046		2.1794	2.3458	2.7220	1.0909	1.0930	1.0902
H3	1.0919	2.1794		1.9893	2.3348	3.0722	2.5212	2.5109
F4	1.3502	2.3458	1.9893		2.5648	2.6207	2.6025	3.2832
Cl5	1.7964	2.7220	2.3348	2.5648		2.9114	3.6872	2.9222
H6	2.1391	1.0909	3.0722	2.6207	2.9114		1.7794	1.7777
H7	2.1273	1.0930	2.5212	2.6025	3.6872	1.7794		1.7790
H8	2.1440	1.0902	2.5109	3.2832	2.9222	1.7777	1.7790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.986	C1	C2	H7	108.935
C1	C2	H8	110.418	C2	C1	H3	113.188
C2	C1	F4	110.397	C2	C1	Cl5	110.784
H3	C1	F4	108.637	H3	C1	Cl5	105.251
F4	C1	Cl5	108.358	H6	C2	H7	109.134
H6	C2	H8	109.195	H7	C2	H8	109.150

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.100
2	C	-0.477
3	H	0.160
4	F	-0.131
5	Cl	-0.168
6	H	0.179
7	H	0.166
8	H	0.171

	x	y	z	Total
	1.600	-1.214	0.869	2.188
CHELPG
AIM
ESP

	x	y	z
x	6.458	-0.041	0.221
y	-0.041	4.684	0.061
z	0.221	0.061	4.482

<r²>	104.666
(<r²>)^1/2	10.231

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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