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	hartrees
Energy at 0K	-638.588771
Energy at 298.15K	-638.593723
HF Energy	-638.588771
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3030	10.50
2	A	3179	3015	12.14
3	A	3152	2990	17.80
4	A	3092	2933	5.79
5	A	1521	1443	2.47
6	A	1518	1440	5.07
7	A	1459	1384	29.24
8	A	1413	1340	11.67
9	A	1339	1270	55.34
10	A	1184	1123	128.97
11	A	1152	1093	19.48
12	A	1063	1008	24.43
13	A	940	891	48.35
14	A	700	664	70.28
15	A	484	459	9.77
16	A	382	363	2.01
17	A	329	312	1.74
18	A	262	249	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.404	0.103	0.387
C2	1.266	-1.030	-0.111
H3	0.427	0.218	1.472
F4	0.834	1.280	-0.165
Cl5	-1.318	-0.133	-0.056
H6	1.194	-1.101	-1.199
H7	2.306	-0.832	0.166
H8	0.953	-1.978	0.331

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5090	1.0911	1.3697	1.7940	2.1427	2.1310	2.1535
C2	1.5090		2.1838	2.3515	2.7364	1.0927	1.0939	1.0922
H3	1.0911	2.1838		1.9939	2.3460	3.0762	2.5179	2.5300
F4	1.3697	2.3515	1.9939		2.5777	2.6210	2.5957	3.2986
Cl5	1.7940	2.7364	2.3460	2.5777		2.9252	3.6976	2.9515
H6	2.1427	1.0927	3.0762	2.6210	2.9252		1.7805	1.7807
H7	2.1310	1.0939	2.5179	2.5957	3.6976	1.7805		1.7812
H8	2.1535	1.0922	2.5300	3.2986	2.9515	1.7807	1.7812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.855	C1	C2	H7	108.865
C1	C2	H8	110.742	C2	C1	H3	113.276
C2	C1	F4	109.447	C2	C1	Cl5	111.591
H3	C1	F4	107.703	H3	C1	Cl5	106.236
F4	C1	Cl5	108.387	H6	C2	H7	109.039
H6	C2	H8	109.180	H7	C2	H8	109.131

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

using model chemistry: wB97X-D/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	0.079
2	C	-0.526
3	H	0.203
4	F	-0.276
5	Cl	-0.074
6	H	0.207
7	H	0.195
8	H	0.193

	x	y	z	Total
	1.641	-1.327	0.955	2.316
CHELPG
AIM
ESP

	x	y	z
x	6.054	0.041	0.295
y	0.041	4.092	0.054
z	0.295	0.054	3.984

<r²>	105.566
(<r²>)^1/2	10.275

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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