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	hartrees
Energy at 0K	-638.677348
Energy at 298.15K	-638.682166
HF Energy	-638.677348
Nuclear repulsion energy	164.856742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3089	3049	11.55
2	A	3071	3031	12.06
3	A	3037	2997	11.01
4	A	2994	2955	7.92
5	A	1457	1438	2.59
6	A	1454	1435	5.68
7	A	1383	1365	18.87
8	A	1338	1321	5.19
9	A	1266	1249	37.20
10	A	1102	1088	31.82
11	A	1082	1068	93.98
12	A	1006	993	31.74
13	A	868	857	66.73
14	A	641	632	79.86
15	A	466	460	9.11
16	A	364	359	1.48
17	A	319	315	2.18
18	A	242	238	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.416	0.101	0.386
C2	1.260	-1.046	-0.112
H3	0.426	0.219	1.472
F4	0.849	1.289	-0.165
Cl5	-1.325	-0.128	-0.055
H6	1.184	-1.128	-1.199
H7	2.304	-0.868	0.165
H8	0.925	-1.981	0.342

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5089	1.0928	1.3792	1.8104	2.1477	2.1335	2.1441
C2	1.5089		2.1921	2.3714	2.7440	1.0922	1.0946	1.0924
H3	1.0928	2.1921		2.0010	2.3498	3.0859	2.5322	2.5232
F4	1.3792	2.3714	2.0010		2.5974	2.6501	2.6222	3.3101
Cl5	1.8104	2.7440	2.3498	2.5974		2.9337	3.7101	2.9421
H6	2.1477	1.0922	3.0859	2.6501	2.9337		1.7838	1.7801
H7	2.1335	1.0946	2.5322	2.6222	3.7101	1.7838		1.7810
H8	2.1441	1.0924	2.5232	3.3101	2.9421	1.7801	1.7810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.047	C1	C2	H7	109.029
C1	C2	H8	110.382	C2	C1	H3	113.460
C2	C1	F4	110.012	C2	C1	Cl5	111.763
H3	C1	F4	106.992	H3	C1	Cl5	105.789
F4	C1	Cl5	108.563	H6	C2	H7	109.171
H6	C2	H8	109.126	H7	C2	H8	109.062

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.148
2	C	-0.178
3	H	0.151
4	F	-0.337
5	Cl	-0.217
6	H	0.152
7	H	0.132
8	H	0.147

	x	y	z	Total
	1.461	-1.467	0.908	2.261
CHELPG
AIM
ESP

	x	y	z
x	7.699	-0.097	0.141
y	-0.097	6.077	0.045
z	0.141	0.045	5.637

<r²>	106.763
(<r²>)^1/2	10.333

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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