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	hartrees
Energy at 0K	-51.866343
Energy at 298.15K	-51.871442
Nuclear repulsion energy	70.764734

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3337	3014	43.78
2	A	3305	2986	11.93
3	A	3288	2970	21.03
4	A	3208	2898	15.33
5	A	1617	1461	2.31
6	A	1612	1457	2.88
7	A	1566	1414	23.51
8	A	1503	1358	16.57
9	A	1444	1304	71.36
10	A	1251	1130	153.11
11	A	1220	1102	22.73
12	A	1130	1021	27.24
13	A	987	892	72.12
14	A	751	678	81.17
15	A	508	459	10.88
16	A	407	368	2.77
17	A	342	309	1.65
18	A	267	241	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.064	0.101	0.376
C2	1.166	-0.826	-0.101
H3	0.036	0.214	1.449
F4	0.232	1.334	-0.166
Cl5	-1.555	-0.502	-0.106
H6	1.140	-0.913	-1.181
H7	2.124	-0.413	0.200
H8	1.046	-1.809	0.340

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5173	1.0793	1.3571	1.7939	2.1468	2.1307	2.1479
C2	1.5173		2.1824	2.3543	2.7405	1.0837	1.0862	1.0839
H3	1.0793	2.1824		1.9749	2.3375	3.0668	2.5127	2.5185
F4	1.3571	2.3543	1.9749		2.5627	2.6269	2.6014	3.2857
Cl5	1.7939	2.7405	2.3375	2.5627		2.9301	3.6933	2.9453
H6	2.1468	1.0837	3.0668	2.6269	2.9301		1.7685	1.7682
H7	2.1307	1.0862	2.5127	2.6014	3.6933	1.7685		1.7692
H8	2.1479	1.0839	2.5185	3.2857	2.9453	1.7682	1.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.140	C1	C2	H7	108.719
C1	C2	H8	110.222	C2	C1	H3	113.307
C2	C1	F4	109.862	C2	C1	Cl5	111.447
H3	C1	F4	107.755	H3	C1	Cl5	106.206
F4	C1	Cl5	108.033	H6	C2	H7	109.184
H6	C2	H8	109.326	H7	C2	H8	109.228

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

using model chemistry: HF/CEP-121G*

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	0.288
2	C	-0.517
3	H	0.178
4	F	-0.316
5	Cl	-0.186
6	H	0.189
7	H	0.183
8	H	0.181

	x	y	z	Total
	1.889	-1.231	1.165	2.538
CHELPG
AIM
ESP

	x	y	z
x	6.046	0.422	0.320
y	0.422	4.386	0.135
z	0.320	0.135	4.204

<r²>	74.574
(<r²>)^1/2	8.636

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

using model chemistry: HF/CEP-121G*

States and conformations

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