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	hartrees
Energy at 0K	-638.300236
Energy at 298.15K	-638.305180
HF Energy	-638.300236
Nuclear repulsion energy	166.091899

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	3040	7.93
2	A	3180	3022	9.25
3	A	3145	2988	18.80
4	A	3094	2940	4.84
5	A	1513	1438	2.89
6	A	1508	1433	4.55
7	A	1446	1374	32.76
8	A	1400	1331	11.98
9	A	1338	1272	52.66
10	A	1184	1125	131.35
11	A	1153	1096	17.82
12	A	1057	1004	24.98
13	A	940	893	44.04
14	A	696	661	70.20
15	A	480	456	9.47
16	A	381	363	2.09
17	A	325	309	1.66
18	A	267	254	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.410	0.108	0.386
C2	1.255	-1.033	-0.111
H3	0.424	0.214	1.474
F4	0.838	1.275	-0.165
Cl5	-1.316	-0.130	-0.055
H6	1.181	-1.105	-1.199
H7	2.298	-0.846	0.164
H8	0.932	-1.978	0.333

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5042	1.0928	1.3600	1.7967	2.1395	2.1275	2.1506
C2	1.5042		2.1805	2.3458	2.7252	1.0931	1.0950	1.0924
H3	1.0928	2.1805		1.9959	2.3417	3.0747	2.5201	2.5221
F4	1.3600	2.3458	1.9959		2.5736	2.6168	2.5961	3.2918
Cl5	1.7967	2.7252	2.3417	2.5736		2.9141	3.6908	2.9360
H6	2.1395	1.0931	3.0747	2.6168	2.9141		1.7810	1.7808
H7	2.1275	1.0950	2.5201	2.5961	3.6908	1.7810		1.7816
H8	2.1506	1.0924	2.5221	3.2918	2.9360	1.7808	1.7816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.916	C1	C2	H7	108.859
C1	C2	H8	110.840	C2	C1	H3	113.249
C2	C1	F4	109.870	C2	C1	Cl5	110.986
H3	C1	F4	108.433	H3	C1	Cl5	105.676
F4	C1	Cl5	108.435	H6	C2	H7	108.976
H6	C2	H8	109.146	H7	C2	H8	109.073

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

using model chemistry: PBE1PBE/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	0.053
2	C	-0.548
3	H	0.209
4	F	-0.269
5	Cl	-0.060
6	H	0.214
7	H	0.202
8	H	0.200

	x	y	z	Total
	1.602	-1.295	0.926	2.258
CHELPG
AIM
ESP

	x	y	z
x	6.070	0.020	0.287
y	0.020	4.108	0.058
z	0.287	0.058	3.980

<r²>	105.115
(<r²>)^1/2	10.253

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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