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	hartrees
Energy at 0K	-638.684751
Energy at 298.15K	-638.689568
HF Energy	-638.684751
Nuclear repulsion energy	164.553913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3095	3052	13.11
2	A	3075	3032	13.53
3	A	3043	3000	14.66
4	A	2999	2957	8.37
5	A	1457	1436	2.11
6	A	1453	1433	4.85
7	A	1384	1364	20.36
8	A	1343	1324	5.78
9	A	1265	1247	39.86
10	A	1106	1090	47.48
11	A	1091	1075	84.34
12	A	1007	993	29.87
13	A	874	862	60.46
14	A	634	625	79.17
15	A	465	459	10.10
16	A	360	355	1.79
17	A	316	312	2.13
18	A	242	238	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.422	0.102	0.386
C2	1.254	-1.052	-0.112
H3	0.429	0.217	1.473
F4	0.863	1.284	-0.166
Cl5	-1.331	-0.122	-0.055
H6	1.176	-1.131	-1.199
H7	2.299	-0.884	0.164
H8	0.910	-1.985	0.340

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5078	1.0924	1.3769	1.8220	2.1450	2.1324	2.1445
C2	1.5078		2.1919	2.3697	2.7478	1.0922	1.0949	1.0923
H3	1.0924	2.1919		2.0028	2.3553	3.0841	2.5346	2.5232
F4	1.3769	2.3697	2.0028		2.6083	2.6451	2.6221	3.3088
Cl5	1.8220	2.7478	2.3553	2.6083		2.9345	3.7164	2.9412
H6	2.1450	1.0922	3.0841	2.6451	2.9345		1.7838	1.7802
H7	2.1324	1.0949	2.5346	2.6221	3.7164	1.7838		1.7818
H8	2.1445	1.0923	2.5232	3.3088	2.9412	1.7802	1.7818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.910	C1	C2	H7	109.020
C1	C2	H8	110.460	C2	C1	H3	113.302
C2	C1	F4	109.939	C2	C1	Cl5	111.609
H3	C1	F4	107.195	H3	C1	Cl5	105.757
F4	C1	Cl5	108.810	H6	C2	H7	109.188
H6	C2	H8	109.134	H7	C2	H8	109.107

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

using model chemistry: B97D3/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	0.208
2	C	-0.236
3	H	0.084
4	F	-0.184
5	Cl	-0.169
6	H	0.105
7	H	0.096
8	H	0.097

	x	y	z	Total
	1.519	-1.358	0.889	2.223
CHELPG
AIM
ESP

	x	y	z
x	7.169	-0.094	0.222
y	-0.094	5.183	0.093
z	0.222	0.093	4.829

<r²>	106.934
(<r²>)^1/2	10.341

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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