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	hartrees
Energy at 0K	-51.775410
Energy at 298.15K	-51.780403
Nuclear repulsion energy	69.405653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3407	3071	40.40
2	A	3351	3020	24.29
3	A	3334	3005	28.97
4	A	3243	2923	20.21
5	A	1623	1463	6.15
6	A	1616	1457	7.05
7	A	1575	1420	16.15
8	A	1476	1331	17.04
9	A	1428	1287	76.84
10	A	1241	1119	26.95
11	A	1221	1101	104.39
12	A	1133	1021	37.52
13	A	962	867	93.94
14	A	705	636	93.15
15	A	489	440	17.15
16	A	380	343	3.61
17	A	333	300	2.68
18	A	249	225	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.081	0.084	0.394
C2	1.149	-0.880	-0.106
H3	0.048	0.211	1.465
F4	0.300	1.356	-0.168
Cl5	-1.615	-0.456	-0.109
H6	1.109	-0.955	-1.189
H7	2.127	-0.505	0.189
H8	0.998	-1.866	0.326

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5229	1.0788	1.4073	1.8499	2.1547	2.1383	2.1560
C2	1.5229		2.2068	2.3920	2.7957	1.0860	1.0885	1.0868
H3	1.0788	2.2068		2.0101	2.3852	3.0869	2.5418	2.5524
F4	1.4073	2.3920	2.0101		2.6365	2.6523	2.6314	3.3330
Cl5	1.8499	2.7957	2.3852	2.6365		2.9725	3.7537	3.0008
H6	2.1547	1.0860	3.0869	2.6523	2.9725		1.7709	1.7709
H7	2.1383	1.0885	2.5418	2.6314	3.7537	1.7709		1.7736
H8	2.1560	1.0868	2.5524	3.3330	3.0008	1.7709	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.240	C1	C2	H7	108.795
C1	C2	H8	110.292	C2	C1	H3	114.972
C2	C1	F4	109.375	C2	C1	Cl5	111.606
H3	C1	F4	107.172	H3	C1	Cl5	106.043
F4	C1	Cl5	107.304	H6	C2	H7	109.060
H6	C2	H8	109.184	H7	C2	H8	109.245

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

using model chemistry: HF/CEP-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	-0.035
2	C	-0.199
3	H	0.200
4	F	-0.302
5	Cl	-0.081
6	H	0.151
7	H	0.135
8	H	0.131

	x	y	z	Total
	2.320	-1.896	1.544	3.371
CHELPG
AIM
ESP

	x	y	z
x	5.780	0.648	0.549
y	0.648	3.556	0.193
z	0.549	0.193	3.112

<r²>	77.276
(<r²>)^1/2	8.791

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

using model chemistry: HF/CEP-31G

States and conformations

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