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	hartrees
Energy at 0K	-637.091054
Energy at 298.15K	-637.096172
HF Energy	-637.091054
Nuclear repulsion energy	167.344304

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3288	2980	30.73
2	A	3266	2960	7.86
3	A	3252	2948	10.96
4	A	3183	2885	11.19
5	A	1605	1455	2.66
6	A	1599	1449	3.78
7	A	1552	1406	21.67
8	A	1505	1364	7.63
9	A	1433	1299	53.46
10	A	1254	1136	145.32
11	A	1216	1102	21.25
12	A	1130	1024	26.04
13	A	987	894	61.34
14	A	742	672	76.90
15	A	514	466	9.66
16	A	412	373	1.99
17	A	347	315	1.73
18	A	269	243	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.398	0.107	0.384
C2	1.283	-1.004	-0.110
H3	0.421	0.237	1.450
F4	0.794	1.276	-0.165
Cl5	-1.303	-0.149	-0.055
H6	1.214	-1.083	-1.185
H7	2.307	-0.786	0.165
H8	0.987	-1.941	0.337

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5029	1.0740	1.3511	1.7759	2.1313	2.1182	2.1314
C2	1.5029		2.1713	2.3322	2.7243	1.0802	1.0823	1.0798
H3	1.0740	2.1713		1.9554	2.3213	3.0518	2.5007	2.5112
F4	1.3511	2.3322	1.9554		2.5379	2.6047	2.5785	3.2620
Cl5	1.7759	2.7243	2.3213	2.5379		2.9130	3.6725	2.9348
H6	2.1313	1.0802	3.0518	2.6047	2.9130		1.7619	1.7613
H7	2.1182	1.0823	2.5007	2.5785	3.6725	1.7619		1.7625
H8	2.1314	1.0798	2.5112	3.2620	2.9348	1.7613	1.7625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.118	C1	C2	H7	108.957
C1	C2	H8	110.151	C2	C1	H3	113.796
C2	C1	F4	109.494	C2	C1	Cl5	112.114
H3	C1	F4	106.925	H3	C1	Cl5	106.471
F4	C1	Cl5	107.733	H6	C2	H7	109.126
H6	C2	H8	109.256	H7	C2	H8	109.212

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

using model chemistry: HF/Def2TZVPP

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	0.333
2	C	-0.166
3	H	0.049
4	F	-0.263
5	Cl	-0.164
6	H	0.077
7	H	0.067
8	H	0.067

	x	y	z	Total
	1.536	-1.488	1.027	2.372
CHELPG
AIM
ESP

	x	y	z
x	6.477	-0.020	0.230
y	-0.020	4.801	0.037
z	0.230	0.037	4.619

<r²>	104.340
(<r²>)^1/2	10.215

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

using model chemistry: HF/Def2TZVPP

States and conformations

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