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	hartrees
Energy at 0K	-638.263505
Energy at 298.15K	-638.268300
Nuclear repulsion energy	164.796246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3100	3068	5.88
2	A	3079	3048	7.76
3	A	3013	2982	18.30
4	A	2993	2962	5.40
5	A	1434	1420	1.66
6	A	1429	1414	4.03
7	A	1359	1345	26.93
8	A	1332	1318	4.13
9	A	1247	1234	42.27
10	A	1122	1111	118.79
11	A	1095	1084	21.21
12	A	997	987	21.69
13	A	889	880	39.06
14	A	647	640	67.95
15	A	458	453	8.32
16	A	361	357	1.71
17	A	310	306	1.78
18	A	241	239	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.423	0.113	0.386
C2	1.259	-1.046	-0.111
H3	0.423	0.217	1.483
F4	0.849	1.283	-0.167
Cl5	-1.327	-0.128	-0.055
H6	1.180	-1.125	-1.205
H7	2.312	-0.871	0.163
H8	0.920	-1.987	0.344

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5126	1.1022	1.3629	1.8212	2.1536	2.1415	2.1580
C2	1.5126		2.1989	2.3652	2.7450	1.0996	1.1021	1.0990
H3	1.1022	2.1989		2.0105	2.3561	3.0988	2.5484	2.5300
F4	1.3629	2.3652	2.0105		2.5962	2.6433	2.6249	3.3103
Cl5	1.8212	2.7450	2.3561	2.5962		2.9333	3.7210	2.9441
H6	2.1536	1.0996	3.0988	2.6433	2.9333		1.7940	1.7917
H7	2.1415	1.1021	2.5484	2.6249	3.7210	1.7940		1.7928
H8	2.1580	1.0990	2.5300	3.3103	2.9441	1.7917	1.7928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.051	C1	C2	H7	108.963
C1	C2	H8	110.435	C2	C1	H3	113.555
C2	C1	F4	110.569	C2	C1	Cl5	110.509
H3	C1	F4	108.836	H3	C1	Cl5	104.717
F4	C1	Cl5	108.391	H6	C2	H7	109.137
H6	C2	H8	109.158	H7	C2	H8	109.071

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

using model chemistry: PBEPBE/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	0.077
2	C	-0.431
3	H	0.141
4	F	-0.082
5	Cl	-0.174
6	H	0.163
7	H	0.150
8	H	0.156

	x	y	z	Total
	1.652	-1.130	0.812	2.160
CHELPG
AIM
ESP

	x	y	z
x	6.761	-0.061	0.216
y	-0.061	4.872	0.065
z	0.216	0.065	4.612

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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