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	hartrees
Energy at 0K	-638.619834
Energy at 298.15K	-638.624777
Nuclear repulsion energy	166.008876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3037	9.08
2	A	3184	3019	10.16
3	A	3152	2989	18.41
4	A	3098	2938	5.34
5	A	1519	1441	2.98
6	A	1514	1436	4.48
7	A	1451	1376	30.57
8	A	1405	1332	12.08
9	A	1342	1273	53.42
10	A	1183	1122	130.70
11	A	1154	1094	17.95
12	A	1059	1004	25.11
13	A	939	891	45.76
14	A	694	658	71.53
15	A	480	455	9.68
16	A	381	361	2.05
17	A	325	308	1.70
18	A	267	253	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.411	0.108	0.386
C2	1.256	-1.034	-0.111
H3	0.425	0.214	1.472
F4	0.839	1.275	-0.165
Cl5	-1.317	-0.130	-0.055
H6	1.182	-1.106	-1.197
H7	2.298	-0.847	0.163
H8	0.934	-1.977	0.334

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5044	1.0911	1.3606	1.7989	2.1393	2.1267	2.1495
C2	1.5044		2.1798	2.3469	2.7277	1.0917	1.0937	1.0911
H3	1.0911	2.1798		1.9945	2.3419	3.0728	2.5192	2.5206
F4	1.3606	2.3469	1.9945		2.5757	2.6183	2.5962	3.2914
Cl5	1.7989	2.7277	2.3419	2.5757		2.9164	3.6921	2.9378
H6	2.1393	1.0917	3.0728	2.6183	2.9164		1.7788	1.7787
H7	2.1267	1.0937	2.5192	2.5962	3.6921	1.7788		1.7793
H8	2.1495	1.0911	2.5206	3.2914	2.9378	1.7787	1.7793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.963	C1	C2	H7	108.852
C1	C2	H8	110.813	C2	C1	H3	113.285
C2	C1	F4	109.897	C2	C1	Cl5	111.016
H3	C1	F4	108.383	H3	C1	Cl5	105.637
F4	C1	Cl5	108.424	H6	C2	H7	108.968
H6	C2	H8	109.153	H7	C2	H8	109.060

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

using model chemistry: mPW1PW91/6-31G*

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	0.058
2	C	-0.545
3	H	0.209
4	F	-0.272
5	Cl	-0.063
6	H	0.213
7	H	0.201
8	H	0.199

	x	y	z	Total
	1.608	-1.311	0.934	2.275
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	105.189
(<r²>)^1/2	10.256

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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