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	hartrees
Energy at 0K	-637.580866
Energy at 298.15K	-637.585858
HF Energy	-636.979994
Nuclear repulsion energy	165.731245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	3035	13.58
2	A	3173	3022	12.70
3	A	3152	3002	15.46
4	A	3089	2941	5.74
5	A	1536	1463	2.82
6	A	1532	1459	4.02
7	A	1474	1403	24.02
8	A	1414	1347	13.50
9	A	1376	1310	54.00
10	A	1182	1126	89.46
11	A	1171	1115	29.49
12	A	1077	1025	22.21
13	A	948	903	50.90
14	A	723	688	55.25
15	A	485	462	9.03
16	A	386	367	2.58
17	A	331	316	1.20
18	A	273	260	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.399	0.098	0.393
C2	1.258	-1.035	-0.113
H3	0.425	0.210	1.479
F4	0.840	1.281	-0.165
Cl5	-1.315	-0.130	-0.057
H6	1.183	-1.094	-1.203
H7	2.300	-0.838	0.165
H8	0.941	-1.987	0.324

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5090	1.0927	1.3799	1.7871	2.1407	2.1309	2.1555
C2	1.5090		2.1859	2.3540	2.7286	1.0943	1.0959	1.0944
H3	1.0927	2.1859		2.0061	2.3457	3.0773	2.5181	2.5349
F4	1.3799	2.3540	2.0061		2.5780	2.6151	2.5947	3.3059
Cl5	1.7871	2.7286	2.3457	2.5780		2.9132	3.6906	2.9472
H6	2.1407	1.0943	3.0773	2.6151	2.9132		1.7845	1.7850
H7	2.1309	1.0959	2.5181	2.5947	3.6906	1.7845		1.7862
H8	2.1555	1.0944	2.5349	3.3059	2.9472	1.7850	1.7862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.600	C1	C2	H7	108.745
C1	C2	H8	110.774	C2	C1	H3	113.346
C2	C1	F4	109.066	C2	C1	Cl5	111.479
H3	C1	F4	107.883	H3	C1	Cl5	106.585
F4	C1	Cl5	108.299	H6	C2	H7	109.129
H6	C2	H8	109.284	H7	C2	H8	109.283

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

using model chemistry: QCISD/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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All results from a given calculation for CH3CHFCl (Ethane, 1-chloro-1-fluoro-)

using model chemistry: QCISD/6-31G*

States and conformations

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