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	hartrees
Energy at 0K	-638.628878
Energy at 298.15K	-638.633806
Nuclear repulsion energy	166.289428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3205	3043	8.68
2	A	3186	3025	10.05
3	A	3152	2993	18.50
4	A	3100	2943	5.17
5	A	1515	1439	2.62
6	A	1510	1433	4.31
7	A	1446	1373	31.13
8	A	1402	1331	12.12
9	A	1336	1268	53.03
10	A	1184	1124	131.62
11	A	1152	1094	17.87
12	A	1055	1001	24.23
13	A	939	891	43.72
14	A	691	656	72.19
15	A	475	451	9.67
16	A	378	359	2.14
17	A	321	304	1.65
18	A	266	252	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.411	0.107	0.387
C2	1.251	-1.033	-0.111
H3	0.425	0.214	1.472
F4	0.839	1.272	-0.166
Cl5	-1.314	-0.129	-0.055
H6	1.175	-1.103	-1.196
H7	2.293	-0.849	0.161
H8	0.928	-1.975	0.332

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5018	1.0900	1.3589	1.7963	2.1346	2.1237	2.1461
C2	1.5018		2.1782	2.3428	2.7209	1.0905	1.0924	1.0898
H3	1.0900	2.1782		1.9934	2.3394	3.0688	2.5181	2.5187
F4	1.3589	2.3428	1.9934		2.5710	2.6110	2.5931	3.2864
Cl5	1.7963	2.7209	2.3394	2.5710		2.9065	3.6851	2.9303
H6	2.1346	1.0905	3.0688	2.6110	2.9065		1.7770	1.7771
H7	2.1237	1.0924	2.5181	2.5931	3.6851	1.7770		1.7776
H8	2.1461	1.0898	2.5187	3.2864	2.9303	1.7771	1.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.851	C1	C2	H7	108.876
C1	C2	H8	110.805	C2	C1	H3	113.414
C2	C1	F4	109.863	C2	C1	Cl5	110.865
H3	C1	F4	108.475	H3	C1	Cl5	105.677
F4	C1	Cl5	108.348	H6	C2	H7	108.994
H6	C2	H8	109.191	H7	C2	H8	109.095

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

using model chemistry: B1B95/6-31G*

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	0.063
2	C	-0.516
3	H	0.202
4	F	-0.273
5	Cl	-0.064
6	H	0.205
7	H	0.192
8	H	0.191

	x	y	z	Total
	1.587	-1.314	0.933	2.262
CHELPG
AIM
ESP

	x	y	z
x	6.062	0.016	0.287
y	0.016	4.098	0.059
z	0.287	0.059	3.973

<r²>	104.830
(<r²>)^1/2	10.239

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

using model chemistry: B1B95/6-31G*

States and conformations

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