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	hartrees
Energy at 0K	-638.539708
Energy at 298.15K	-638.544632
Nuclear repulsion energy	165.555822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3043	9.62
2	A	3162	3025	10.92
3	A	3128	2992	19.39
4	A	3078	2945	5.83
5	A	1512	1446	2.91
6	A	1506	1441	4.44
7	A	1442	1380	28.80
8	A	1396	1336	11.76
9	A	1332	1275	53.20
10	A	1170	1119	126.14
11	A	1145	1096	19.33
12	A	1052	1006	25.35
13	A	930	890	47.26
14	A	684	654	73.09
15	A	477	456	9.99
16	A	377	361	1.96
17	A	323	309	1.78
18	A	268	256	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.413	0.107	0.387
C2	1.257	-1.038	-0.111
H3	0.425	0.213	1.475
F4	0.845	1.277	-0.166
Cl5	-1.322	-0.128	-0.055
H6	1.183	-1.111	-1.199
H7	2.301	-0.853	0.163
H8	0.933	-1.982	0.334

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5063	1.0931	1.3646	1.8055	2.1430	2.1297	2.1527
C2	1.5063		2.1841	2.3519	2.7344	1.0935	1.0955	1.0929
H3	1.0931	2.1841		1.9998	2.3473	3.0789	2.5249	2.5252
F4	1.3646	2.3519	1.9998		2.5848	2.6241	2.6015	3.2983
Cl5	1.8055	2.7344	2.3473	2.5848		2.9239	3.7009	2.9442
H6	2.1430	1.0935	3.0789	2.6241	2.9239		1.7813	1.7815
H7	2.1297	1.0955	2.5249	2.6015	3.7009	1.7813		1.7820
H8	2.1527	1.0929	2.5252	3.2983	2.9442	1.7815	1.7820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.019	C1	C2	H7	108.853
C1	C2	H8	110.829	C2	C1	H3	113.375
C2	C1	F4	109.914	C2	C1	Cl5	110.987
H3	C1	F4	108.411	H3	C1	Cl5	105.504
F4	C1	Cl5	108.448	H6	C2	H7	108.932
H6	C2	H8	109.141	H7	C2	H8	109.034

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	0.060	0.207
2	C	-0.535	-0.330
3	H	0.206	0.104
4	F	-0.268	-0.166
5	Cl	-0.066	-0.177
6	H	0.210	0.132
7	H	0.197	0.124
8	H	0.196	0.107

	x	y	z	Total
	1.620	-1.307	0.930	2.279
CHELPG
AIM
ESP	1.681	-1.286	0.988	2.336

	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>	105.668
(<r²>)^1/2	10.279

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

using model chemistry: B3PW91/6-31G*

States and conformations

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