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	hartrees
Energy at 0K	-635.370734
Energy at 298.15K	-635.375542
Nuclear repulsion energy	161.501669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3065	6.04
2	A	3164	3041	13.44
3	A	3152	3029	1.78
4	A	3076	2957	2.75
5	A	1545	1485	5.42
6	A	1536	1476	6.94
7	A	1468	1411	29.89
8	A	1407	1352	17.41
9	A	1300	1250	52.97
10	A	1188	1142	113.09
11	A	1145	1100	24.23
12	A	1058	1017	20.97
13	A	930	894	43.31
14	A	610	587	81.12
15	A	440	423	17.49
16	A	333	320	3.47
17	A	309	297	2.17
18	A	261	251	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	-0.480	-0.102	0.403
C2	-1.214	1.101	-0.118
H3	-0.455	-0.187	1.488
F4	-0.948	-1.272	-0.172
Cl5	1.374	0.086	-0.054
H6	-1.112	1.155	-1.205
H7	-2.277	1.009	0.135
H8	-0.813	2.013	0.331

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5033	1.0891	1.3848	1.9180	2.1368	2.1306	2.1423
C2	1.5033		2.1943	2.3891	2.7804	1.0931	1.0969	1.0918
H3	1.0891	2.1943		2.0442	2.4076	3.0798	2.5657	2.5109
F4	1.3848	2.3891	2.0442		2.6922	2.6429	2.6583	3.3256
Cl5	1.9180	2.7804	2.4076	2.6922		2.9402	3.7706	2.9394
H6	2.1368	1.0931	3.0798	2.6429	2.9402		1.7818	1.7839
H7	2.1306	1.0969	2.5657	2.6583	3.7706	1.7818		1.7858
H8	2.1423	1.0918	2.5109	3.3256	2.9394	1.7839	1.7858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.761	C1	C2	H7	109.053
C1	C2	H8	110.281	C2	C1	H3	114.717
C2	C1	F4	111.561	C2	C1	Cl5	108.107
H3	C1	F4	110.872	H3	C1	Cl5	102.888
F4	C1	Cl5	108.109	H6	C2	H7	108.900
H6	C2	H8	109.460	H7	C2	H8	109.362

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

using model chemistry: B3PW91/3-21G

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	-0.658
3	H	0.276
4	F	-0.259
5	Cl	-0.064
6	H	0.266
7	H	0.249
8	H	0.249

	x	y	z	Total
	-2.270	1.498	1.122	2.943
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>	110.530
(<r²>)^1/2	10.513

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

using model chemistry: B3PW91/3-21G

States and conformations

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