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	hartrees
Energy at 0K	-638.771701
Energy at 298.15K	-638.776555
HF Energy	-638.771701
Nuclear repulsion energy	165.312767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3039	13.15
2	A	3119	3020	13.21
3	A	3101	3003	8.50
4	A	3043	2947	7.19
5	A	1495	1448	2.04
6	A	1491	1443	4.94
7	A	1418	1373	18.51
8	A	1371	1328	6.48
9	A	1293	1252	41.17
10	A	1132	1096	61.19
11	A	1120	1085	74.59
12	A	1030	998	27.10
13	A	897	869	59.08
14	A	663	642	74.80
15	A	464	449	8.90
16	A	366	354	1.58
17	A	311	301	1.84
18	A	241	234	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.406	0.099	0.387
C2	1.262	-1.038	-0.112
H3	0.424	0.221	1.469
F4	0.842	1.284	-0.164
Cl5	-1.320	-0.130	-0.056
H6	1.189	-1.108	-1.197
H7	2.300	-0.848	0.168
H8	0.938	-1.979	0.331

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5078	1.0887	1.3780	1.7963	2.1400	2.1291	2.1460
C2	1.5078		2.1874	2.3603	2.7368	1.0899	1.0921	1.0897
H3	1.0887	2.1874		1.9935	2.3424	3.0754	2.5214	2.5297
F4	1.3780	2.3603	1.9935		2.5850	2.6286	2.6047	3.3023
Cl5	1.7963	2.7368	2.3424	2.5850		2.9243	3.6971	2.9438
H6	2.1400	1.0899	3.0754	2.6286	2.9243		1.7788	1.7768
H7	2.1291	1.0921	2.5214	2.6047	3.6971	1.7788		1.7783
H8	2.1460	1.0897	2.5297	3.3023	2.9438	1.7768	1.7783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.895	C1	C2	H7	108.905
C1	C2	H8	110.388	C2	C1	H3	113.825
C2	C1	F4	109.668	C2	C1	Cl5	111.552
H3	C1	F4	107.255	H3	C1	Cl5	105.957
F4	C1	Cl5	108.333	H6	C2	H7	109.224
H6	C2	H8	109.215	H7	C2	H8	109.192

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

using model chemistry: TPSSh/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	0.221
2	C	-0.204
3	H	0.082
4	F	-0.195
5	Cl	-0.176
6	H	0.098
7	H	0.086
8	H	0.088

	x	y	z	Total
	1.517	-1.391	0.924	2.256
CHELPG
AIM
ESP

	x	y	z
x	6.989	-0.078	0.225
y	-0.078	5.074	0.086
z	0.225	0.086	4.736

<r²>	106.072
(<r²>)^1/2	10.299

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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