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	hartrees
Energy at 0K	-638.668679
Energy at 298.15K	-638.673645
HF Energy	-638.668679
Nuclear repulsion energy	165.813467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3031	12.68
2	A	3154	3017	14.45
3	A	3137	3001	10.04
4	A	3068	2935	5.44
5	A	1490	1425	3.75
6	A	1485	1420	4.43
7	A	1435	1373	30.81
8	A	1392	1332	6.80
9	A	1315	1258	53.50
10	A	1154	1104	127.84
11	A	1142	1092	29.26
12	A	1048	1003	27.00
13	A	923	883	58.08
14	A	694	664	75.38
15	A	485	464	9.79
16	A	384	368	1.90
17	A	330	316	1.73
18	A	261	250	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.404	0.101	0.386
C2	1.266	-1.030	-0.111
H3	0.426	0.219	1.469
F4	0.833	1.281	-0.164
Cl5	-1.317	-0.133	-0.056
H6	1.191	-1.101	-1.197
H7	2.304	-0.831	0.164
H8	0.952	-1.975	0.333

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5056	1.0889	1.3713	1.7925	2.1379	2.1272	2.1473
C2	1.5056		2.1818	2.3512	2.7345	1.0908	1.0920	1.0904
H3	1.0889	2.1818		1.9898	2.3420	3.0716	2.5162	2.5262
F4	1.3713	2.3512	1.9898		2.5760	2.6208	2.5942	3.2957
Cl5	1.7925	2.7345	2.3420	2.5760		2.9210	3.6939	2.9484
H6	2.1379	1.0908	3.0716	2.6208	2.9210		1.7782	1.7780
H7	2.1272	1.0920	2.5162	2.5942	3.6939	1.7782		1.7786
H8	2.1473	1.0904	2.5262	3.2957	2.9484	1.7780	1.7786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.825	C1	C2	H7	108.910
C1	C2	H8	110.603	C2	C1	H3	113.508
C2	C1	F4	109.543	C2	C1	Cl5	111.719
H3	C1	F4	107.400	H3	C1	Cl5	106.155
F4	C1	Cl5	108.281	H6	C2	H7	109.103
H6	C2	H8	109.205	H7	C2	H8	109.170

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

using model chemistry: wB97X-D/6-311G**

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	0.044
2	C	-0.324
3	H	0.168
4	F	-0.224
5	Cl	-0.100
6	H	0.154
7	H	0.141
8	H	0.142

	x	y	z	Total
	1.627	-1.491	1.016	2.429
CHELPG
AIM
ESP

	x	y	z
x	6.506	-0.009	0.320
y	-0.009	4.283	0.105
z	0.320	0.105	4.086

<r²>	105.774
(<r²>)^1/2	10.285

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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