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	hartrees
Energy at 0K	-638.314185
Energy at 298.15K	-638.319133
HF Energy	-638.129564
Nuclear repulsion energy	165.450820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3204	3041	11.67
2	A	3186	3024	11.93
3	A	3165	3004	16.14
4	A	3104	2946	5.45
5	A	1536	1458	2.55
6	A	1532	1454	4.01
7	A	1465	1391	22.48
8	A	1413	1341	13.48
9	A	1356	1287	57.22
10	A	1174	1114	98.22
11	A	1158	1099	30.44
12	A	1066	1012	24.53
13	A	936	888	52.87
14	A	693	658	71.32
15	A	479	455	10.14
16	A	378	359	1.95
17	A	327	310	1.56
18	A	269	256	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.410	0.103	0.390
C2	1.259	-1.038	-0.112
H3	0.426	0.211	1.474
F4	0.846	1.279	-0.165
Cl5	-1.322	-0.128	-0.056
H6	1.184	-1.104	-1.198
H7	2.299	-0.849	0.164
H8	0.937	-1.983	0.328

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5076	1.0896	1.3718	1.8036	2.1392	2.1274	2.1517
C2	1.5076		2.1839	2.3538	2.7371	1.0909	1.0930	1.0908
H3	1.0896	2.1839		2.0010	2.3476	3.0732	2.5201	2.5272
F4	1.3718	2.3538	2.0010		2.5869	2.6185	2.5978	3.2999
Cl5	1.8036	2.7371	2.3476	2.5869		2.9218	3.6991	2.9480
H6	2.1392	1.0909	3.0732	2.6185	2.9218		1.7789	1.7789
H7	2.1274	1.0930	2.5201	2.5978	3.6991	1.7789		1.7799
H8	2.1517	1.0908	2.5272	3.2999	2.9480	1.7789	1.7799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.782	C1	C2	H7	108.732
C1	C2	H8	110.783	C2	C1	H3	113.488
C2	C1	F4	109.574	C2	C1	Cl5	111.194
H3	C1	F4	108.226	H3	C1	Cl5	105.817
F4	C1	Cl5	108.345	H6	C2	H7	109.082
H6	C2	H8	109.249	H7	C2	H8	109.184

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

using model chemistry: B2PLYP/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	0.132
2	C	-0.488
3	H	0.196
4	F	-0.320
5	Cl	-0.079
6	H	0.196
7	H	0.183
8	H	0.181

	x	y	z
x	6.043	0.044	0.298
y	0.044	4.076	0.043
z	0.298	0.043	3.945

<r²>	105.952
(<r²>)^1/2	10.293

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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