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	hartrees
Energy at 0K	-638.363842
Energy at 298.15K	-638.368640
HF Energy	-638.363842
Nuclear repulsion energy	164.905912

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3082	3045	7.22
2	A	3065	3028	8.34
3	A	3022	2985	12.70
4	A	2986	2950	5.28
5	A	1431	1414	3.22
6	A	1428	1411	5.55
7	A	1360	1343	24.97
8	A	1318	1302	4.30
9	A	1250	1235	36.36
10	A	1096	1082	22.43
11	A	1081	1068	110.36
12	A	997	985	26.41
13	A	870	860	57.20
14	A	654	646	68.61
15	A	462	457	7.94
16	A	362	358	1.39
17	A	313	309	1.95
18	A	240	237	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.405	0.098	0.384
C2	1.258	-1.046	-0.111
H3	0.423	0.214	1.476
F4	0.851	1.289	-0.163
Cl5	-1.322	-0.127	-0.056
H6	1.187	-1.118	-1.203
H7	2.304	-0.862	0.171
H8	0.928	-1.992	0.333

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5100	1.0980	1.3849	1.7965	2.1469	2.1378	2.1548
C2	1.5100		2.1917	2.3708	2.7391	1.0968	1.0987	1.0962
H3	1.0980	2.1917		2.0063	2.3468	3.0881	2.5294	2.5354
F4	1.3849	2.3708	2.0063		2.5957	2.6438	2.6171	3.3195
Cl5	1.7965	2.7391	2.3468	2.5957		2.9312	3.7062	2.9484
H6	2.1469	1.0968	3.0881	2.6438	2.9312		1.7893	1.7866
H7	2.1378	1.0987	2.5294	2.6171	3.7062	1.7893		1.7876
H8	2.1548	1.0962	2.5354	3.3195	2.9484	1.7866	1.7876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.878	C1	C2	H7	109.048
C1	C2	H8	110.534	C2	C1	H3	113.419
C2	C1	F4	109.884	C2	C1	Cl5	111.575
H3	C1	F4	107.254	H3	C1	Cl5	105.810
F4	C1	Cl5	108.665	H6	C2	H7	109.178
H6	C2	H8	109.114	H7	C2	H8	109.065

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.146
2	C	-0.227
3	H	0.099
4	F	-0.168
5	Cl	-0.138
6	H	0.100
7	H	0.093
8	H	0.095

	x	y	z	Total
	1.361	-1.422	0.866	2.150
CHELPG
AIM
ESP

	x	y	z
x	7.256	-0.087	0.204
y	-0.087	5.435	0.055
z	0.204	0.055	5.084

<r²>	106.565
(<r²>)^1/2	10.323

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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