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	hartrees
Energy at 0K	-638.584044
Energy at 298.15K	-638.588822
Nuclear repulsion energy	162.924134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3085	3062	12.09
2	A	3063	3039	12.76
3	A	3027	3003	21.09
4	A	2988	2965	7.37
5	A	1464	1453	1.34
6	A	1459	1448	3.74
7	A	1390	1379	17.47
8	A	1348	1338	12.20
9	A	1264	1255	52.80
10	A	1115	1106	94.84
11	A	1092	1083	37.15
12	A	1005	998	24.85
13	A	881	875	49.54
14	A	619	614	80.84
15	A	455	452	12.57
16	A	350	347	2.52
17	A	309	306	2.13
18	A	255	253	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.433	0.106	0.393
C2	1.269	-1.057	-0.113
H3	0.432	0.211	1.487
F4	0.874	1.289	-0.168
Cl5	-1.351	-0.123	-0.055
H6	1.197	-1.128	-1.208
H7	2.321	-0.885	0.165
H8	0.932	-2.003	0.333

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5190	1.0997	1.3813	1.8540	2.1599	2.1439	2.1677
C2	1.5190		2.2074	2.3796	2.7826	1.0989	1.1019	1.0986
H3	1.0997	2.2074		2.0238	2.3812	3.1050	2.5532	2.5470
F4	1.3813	2.3796	2.0238		2.6376	2.6503	2.6321	3.3301
Cl5	1.8540	2.7826	2.3812	2.6376		2.9716	3.7570	2.9832
H6	2.1599	1.0989	3.1050	2.6503	2.9716		1.7911	1.7914
H7	2.1439	1.1019	2.5532	2.6321	3.7570	1.7911		1.7913
H8	2.1677	1.0986	2.5470	3.3301	2.9832	1.7914	1.7913

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.152	C1	C2	H7	108.731
C1	C2	H8	110.793	C2	C1	H3	113.947
C2	C1	F4	110.178	C2	C1	Cl5	110.785
H3	C1	F4	108.784	H3	C1	Cl5	104.539
F4	C1	Cl5	108.341	H6	C2	H7	108.941
H6	C2	H8	109.205	H7	C2	H8	108.985

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

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

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	0.129
2	C	-0.295
3	H	0.131
4	F	-0.244
5	Cl	-0.096
6	H	0.134
7	H	0.119
8	H	0.121

	x	y	z	Total
	1.734	-1.227	0.882	2.300
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>	108.745
(<r²>)^1/2	10.428

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

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

States and conformations

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