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	hartrees
Energy at 0K	-52.835656
Energy at 298.15K	-52.840507
Nuclear repulsion energy	69.775340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3041	25.78
2	A	3116	3021	22.88
3	A	3107	3012	8.90
4	A	3037	2945	10.29
5	A	1494	1448	3.06
6	A	1489	1443	4.71
7	A	1426	1383	23.38
8	A	1371	1329	10.22
9	A	1306	1266	56.89
10	A	1130	1095	77.30
11	A	1114	1080	64.04
12	A	1028	996	30.04
13	A	894	867	64.84
14	A	669	649	75.55
15	A	466	452	9.78
16	A	366	354	1.67
17	A	314	304	1.92
18	A	249	241	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.074	0.095	0.383
C2	1.142	-0.873	-0.103
H3	0.042	0.212	1.470
F4	0.291	1.350	-0.168
Cl5	-1.595	-0.462	-0.108
H6	1.108	-0.956	-1.194
H7	2.128	-0.495	0.197
H8	0.988	-1.863	0.338

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5218	1.0937	1.3871	1.8266	2.1590	2.1455	2.1614
C2	1.5218		2.2051	2.3814	2.7680	1.0946	1.0973	1.0948
H3	1.0937	2.2051		2.0090	2.3718	3.0979	2.5437	2.5458
F4	1.3871	2.3814	2.0090		2.6157	2.6533	2.6295	3.3262
Cl5	1.8266	2.7680	2.3718	2.6157		2.9541	3.7355	2.9716
H6	2.1590	1.0946	3.0979	2.6533	2.9541		1.7857	1.7844
H7	2.1455	1.0973	2.5437	2.6295	3.7355	1.7857		1.7862
H8	2.1614	1.0948	2.5458	3.3262	2.9716	1.7844	1.7862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.146	C1	C2	H7	108.924
C1	C2	H8	110.320	C2	C1	H3	113.938
C2	C1	F4	109.822	C2	C1	Cl5	111.188
H3	C1	F4	107.576	H3	C1	Cl5	105.877
F4	C1	Cl5	108.190	H6	C2	H7	109.113
H6	C2	H8	109.178	H7	C2	H8	109.136

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

using model chemistry: B3LYP/CEP-121G*

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	0.156
2	C	-0.531
3	H	0.184
4	F	-0.245
5	Cl	-0.125
6	H	0.193
7	H	0.185
8	H	0.183

	x	y	z	Total
	1.712	-1.234	1.048	2.356
CHELPG
AIM
ESP

	x	y	z
x	6.720	0.373	0.315
y	0.373	4.803	0.143
z	0.315	0.143	4.525

<r²>	75.992
(<r²>)^1/2	8.717

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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