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	hartrees
Energy at 0K	-638.360551
Energy at 298.15K	-638.365361
Nuclear repulsion energy	164.727924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3079	3057	7.52
2	A	3060	3039	8.97
3	A	3015	2994	13.73
4	A	2982	2962	5.36
5	A	1432	1422	2.73
6	A	1428	1418	5.52
7	A	1359	1350	26.71
8	A	1322	1313	3.91
9	A	1248	1240	37.00
10	A	1096	1088	35.70
11	A	1090	1083	101.51
12	A	997	991	25.96
13	A	876	870	52.62
14	A	649	644	69.47
15	A	461	458	8.37
16	A	361	359	1.45
17	A	312	310	1.98
18	A	243	241	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.418	0.101	0.387
C2	1.253	-1.049	-0.112
H3	0.426	0.215	1.479
F4	0.858	1.285	-0.165
Cl5	-1.327	-0.123	-0.055
H6	1.175	-1.126	-1.204
H7	2.303	-0.877	0.164
H8	0.914	-1.989	0.339

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5066	1.0980	1.3782	1.8144	2.1467	2.1355	2.1489
C2	1.5066		2.1939	2.3680	2.7421	1.0969	1.0993	1.0966
H3	1.0980	2.1939		2.0085	2.3543	3.0910	2.5386	2.5288
F4	1.3782	2.3680	2.0085		2.6021	2.6443	2.6215	3.3133
Cl5	1.8144	2.7421	2.3543	2.6021		2.9300	3.7144	2.9426
H6	2.1467	1.0969	3.0910	2.6443	2.9300		1.7903	1.7870
H7	2.1355	1.0993	2.5386	2.6215	3.7144	1.7903		1.7882
H8	2.1489	1.0966	2.5288	3.3133	2.9426	1.7870	1.7882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.094	C1	C2	H7	109.073
C1	C2	H8	110.284	C2	C1	H3	113.857
C2	C1	F4	110.265	C2	C1	Cl5	110.975
H3	C1	F4	107.874	H3	C1	Cl5	105.205
F4	C1	Cl5	108.404	H6	C2	H7	109.216
H6	C2	H8	109.106	H7	C2	H8	109.046

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

using model chemistry: PBEPBE/cc-pVTZ

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	0.177
2	C	-0.273
3	H	0.083
4	F	-0.168
5	Cl	-0.152
6	H	0.117
7	H	0.108
8	H	0.108

	x	y	z	Total
	1.462	-1.339	0.866	2.163
CHELPG
AIM
ESP

	x	y	z
x	7.205	-0.104	0.215
y	-0.104	5.243	0.100
z	0.215	0.100	4.893

<r²>	106.776
(<r²>)^1/2	10.333

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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