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	hartrees
Energy at 0K	-636.899930
Energy at 298.15K	-636.904958
Nuclear repulsion energy	163.533750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3386	3057	14.15
2	A	3320	2997	5.60
3	A	3300	2980	6.92
4	A	3220	2907	6.96
5	A	1642	1482	6.18
6	A	1636	1477	7.15
7	A	1597	1442	18.54
8	A	1504	1358	16.40
9	A	1433	1294	76.56
10	A	1258	1136	73.49
11	A	1242	1122	50.60
12	A	1146	1035	31.77
13	A	987	891	70.57
14	A	685	619	104.56
15	A	492	444	19.59
16	A	382	345	2.43
17	A	339	306	2.48
18	A	262	236	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.438	0.088	0.403
C2	1.273	-1.042	-0.117
H3	0.444	0.209	1.468
F4	0.863	1.286	-0.168
Cl5	-1.349	-0.124	-0.055
H6	1.192	-1.105	-1.193
H7	2.308	-0.862	0.144
H8	0.959	-1.981	0.315

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.4986	1.0712	1.3937	1.8573	2.1305	2.1138	2.1353
C2	1.4986		2.1827	2.3648	2.7788	1.0802	1.0828	1.0801
H3	1.0712	2.1827		2.0025	2.3763	3.0599	2.5248	2.5274
F4	1.3937	2.3648	2.0025		2.6263	2.6225	2.6078	3.3039
Cl5	1.8573	2.7788	2.3763	2.6263		2.9516	3.7364	2.9854
H6	2.1305	1.0802	3.0599	2.6225	2.9516		1.7583	1.7593
H7	2.1138	1.0828	2.5248	2.6078	3.7364	1.7583		1.7608
H8	2.1353	1.0801	2.5274	3.3039	2.9854	1.7593	1.7608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.362	C1	C2	H7	108.879
C1	C2	H8	110.757	C2	C1	H3	115.285
C2	C1	F4	109.638	C2	C1	Cl5	111.352
H3	C1	F4	107.947	H3	C1	Cl5	105.300
F4	C1	Cl5	106.906	H6	C2	H7	108.756
H6	C2	H8	109.049	H7	C2	H8	108.999

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

using model chemistry: HF/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	CHELPG
1	C	0.093	0.541
2	C	-0.478	-0.338
3	H	0.231	0.065
4	F	-0.416	-0.343
5	Cl	-0.030	-0.271
6	H	0.212	0.139
7	H	0.198	0.116
8	H	0.190	0.092

	x	y	z	Total
	1.999	-2.092	1.428	3.227
CHELPG	2.049	-2.066	1.464	3.258
AIM
ESP

	x	y	z
x	6.038	0.146	0.432
y	0.146	3.553	0.002
z	0.432	0.002	3.439

<r²>	108.736
(<r²>)^1/2	10.428

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

using model chemistry: HF/6-31G

States and conformations

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