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	hartrees
Energy at 0K	-638.698654
Energy at 298.15K	-638.703603
HF Energy	-638.698654
Nuclear repulsion energy	166.124995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3031	9.33
2	A	3155	3016	11.58
3	A	3129	2992	9.39
4	A	3072	2936	5.56
5	A	1493	1427	1.74
6	A	1489	1424	6.49
7	A	1433	1370	26.23
8	A	1393	1331	4.04
9	A	1302	1244	41.88
10	A	1155	1104	126.61
11	A	1139	1089	24.54
12	A	1046	1000	24.58
13	A	923	883	53.10
14	A	694	663	65.67
15	A	486	464	8.35
16	A	382	365	1.57
17	A	328	314	1.88
18	A	249	238	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.404	0.101	0.384
C2	1.263	-1.029	-0.111
H3	0.425	0.221	1.465
F4	0.830	1.281	-0.164
Cl5	-1.314	-0.134	-0.055
H6	1.187	-1.104	-1.194
H7	2.300	-0.833	0.163
H8	0.946	-1.969	0.336

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5036	1.0870	1.3688	1.7885	2.1346	2.1249	2.1401
C2	1.5036		2.1788	2.3505	2.7288	1.0882	1.0896	1.0876
H3	1.0870	2.1788		1.9844	2.3364	3.0665	2.5137	2.5180
F4	1.3688	2.3505	1.9844		2.5707	2.6220	2.5951	3.2895
Cl5	1.7885	2.7288	2.3364	2.5707		2.9144	3.6870	2.9375
H6	2.1346	1.0882	3.0665	2.6220	2.9144		1.7754	1.7736
H7	2.1249	1.0896	2.5137	2.5951	3.6870	1.7754		1.7748
H8	2.1401	1.0876	2.5180	3.2895	2.9375	1.7736	1.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.854	C1	C2	H7	109.009
C1	C2	H8	110.334	C2	C1	H3	113.527
C2	C1	F4	109.741	C2	C1	Cl5	111.678
H3	C1	F4	107.255	H3	C1	Cl5	106.108
F4	C1	Cl5	108.285	H6	C2	H7	109.215
H6	C2	H8	109.204	H7	C2	H8	109.206

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

using model chemistry: wB97X-D/cc-pVTZ

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	0.203
2	C	-0.243
3	H	0.089
4	F	-0.192
5	Cl	-0.157
6	H	0.106
7	H	0.098
8	H	0.097

	x	y	z	Total
	1.513	-1.392	0.934	2.258
CHELPG
AIM
ESP

	x	y	z
x	6.805	-0.050	0.226
y	-0.050	4.969	0.082
z	0.226	0.082	4.688

<r²>	105.238
(<r²>)^1/2	10.259

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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