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	hartrees
Energy at 0K	-637.076392
Energy at 298.15K	-637.081519
HF Energy	-637.076392
Nuclear repulsion energy	166.795067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3305	3003	29.23
2	A	3278	2978	7.17
3	A	3262	2964	12.14
4	A	3190	2899	10.47
5	A	1607	1460	2.79
6	A	1600	1454	3.46
7	A	1558	1416	24.83
8	A	1511	1373	12.37
9	A	1435	1304	64.59
10	A	1256	1141	154.25
11	A	1219	1108	23.65
12	A	1131	1028	27.67
13	A	987	897	66.80
14	A	739	672	85.25
15	A	515	468	11.28
16	A	412	374	2.31
17	A	347	315	1.83
18	A	270	245	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.412	0.114	0.381
C2	1.272	-1.018	-0.110
H3	0.430	0.224	1.452
F4	0.814	1.274	-0.165
Cl5	-1.313	-0.141	-0.054
H6	1.201	-1.103	-1.186
H7	2.302	-0.818	0.164
H8	0.959	-1.949	0.343

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5049	1.0765	1.3437	1.7968	2.1357	2.1187	2.1346
C2	1.5049		2.1665	2.3382	2.7309	1.0815	1.0838	1.0814
H3	1.0765	2.1665		1.9658	2.3321	3.0521	2.4997	2.4965
F4	1.3437	2.3382	1.9658		2.5568	2.6155	2.5881	3.2657
Cl5	1.7968	2.7309	2.3321	2.5568		2.9206	3.6841	2.9303
H6	2.1357	1.0815	3.0521	2.6155	2.9206		1.7648	1.7639
H7	2.1187	1.0838	2.4997	2.5881	3.6841	1.7648		1.7647
H8	2.1346	1.0814	2.4965	3.2657	2.9303	1.7639	1.7647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.249	C1	C2	H7	108.763
C1	C2	H8	110.168	C2	C1	H3	113.079
C2	C1	F4	110.202	C2	C1	Cl5	111.299
H3	C1	F4	108.123	H3	C1	Cl5	105.770
F4	C1	Cl5	108.140	H6	C2	H7	109.175
H6	C2	H8	109.279	H7	C2	H8	109.185

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

using model chemistry: HF/TZVP

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	0.273
2	C	-0.245
3	H	0.097
4	F	-0.249
5	Cl	-0.181
6	H	0.108
7	H	0.098
8	H	0.098

	x	y	z	Total
	1.641	-1.618	1.119	2.562
CHELPG
AIM
ESP

	x	y	z
x	6.200	0.051	0.291
y	0.051	4.314	0.029
z	0.291	0.029	4.230

<r²>	105.042
(<r²>)^1/2	10.249

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

using model chemistry: HF/TZVP

States and conformations

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