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	hartrees
Energy at 0K	-638.603208
Energy at 298.15K	-638.607964
Nuclear repulsion energy	162.758815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3077	3060	12.66
2	A	3057	3040	11.29
3	A	3045	3028	7.38
4	A	2983	2967	7.37
5	A	1452	1445	3.36
6	A	1450	1442	5.84
7	A	1381	1374	18.89
8	A	1320	1313	9.75
9	A	1260	1253	50.20
10	A	1094	1089	29.14
11	A	1065	1059	89.67
12	A	994	989	39.16
13	A	849	845	81.13
14	A	627	624	87.90
15	A	457	454	10.88
16	A	351	349	1.70
17	A	310	309	2.32
18	A	244	242	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.423	0.093	0.394
C2	1.277	-1.055	-0.115
H3	0.434	0.219	1.485
F4	0.865	1.302	-0.166
Cl5	-1.347	-0.127	-0.056
H6	1.202	-1.133	-1.209
H7	2.327	-0.870	0.164
H8	0.949	-2.003	0.337

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5185	1.0983	1.4033	1.8395	2.1634	2.1455	2.1615
C2	1.5185		2.2121	2.3929	2.7834	1.0995	1.1021	1.0998
H3	1.0983	2.2121		2.0209	2.3805	3.1108	2.5520	2.5534
F4	1.4033	2.3929	2.0209		2.6350	2.6697	2.6384	3.3434
Cl5	1.8395	2.7834	2.3805	2.6350		2.9731	3.7542	2.9905
H6	2.1634	1.0995	3.1108	2.6697	2.9731		1.7941	1.7921
H7	2.1455	1.1021	2.5520	2.6384	3.7542	1.7941		1.7921
H8	2.1615	1.0998	2.5534	3.3434	2.9905	1.7921	1.7921

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.428	C1	C2	H7	108.875
C1	C2	H8	110.260	C2	C1	H3	114.468
C2	C1	F4	109.904	C2	C1	Cl5	111.613
H3	C1	F4	107.135	H3	C1	Cl5	105.452
F4	C1	Cl5	107.938	H6	C2	H7	109.156
H6	C2	H8	109.141	H7	C2	H8	108.954

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

using model chemistry: BLYP/6-31+G**

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	0.046
2	C	-0.470
3	H	0.178
4	F	-0.241
5	Cl	-0.034
6	H	0.182
7	H	0.169
8	H	0.170

	x	y	z	Total
	1.531	-1.658	1.014	2.474
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	109.448
(<r²>)^1/2	10.462

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

using model chemistry: BLYP/6-31+G**

States and conformations

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