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	hartrees
Energy at 0K	-638.253000
Energy at 298.15K	-638.257829
Nuclear repulsion energy	164.285559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3108	3065	7.15
2	A	3089	3046	8.25
3	A	3027	2986	22.24
4	A	3002	2961	4.97
5	A	1451	1431	1.90
6	A	1446	1426	4.50
7	A	1379	1360	28.73
8	A	1339	1321	8.97
9	A	1267	1250	48.76
10	A	1124	1108	122.27
11	A	1104	1089	20.77
12	A	1007	994	23.89
13	A	895	882	44.13
14	A	648	639	74.28
15	A	461	454	10.44
16	A	361	356	2.02
17	A	313	309	1.93
18	A	262	258	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.422	0.105	0.390
C2	1.258	-1.050	-0.112
H3	0.427	0.210	1.487
F4	0.862	1.283	-0.167
Cl5	-1.334	-0.123	-0.055
H6	1.184	-1.120	-1.207
H7	2.310	-0.875	0.166
H8	0.921	-1.997	0.333

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5117	1.1025	1.3746	1.8252	2.1522	2.1392	2.1619
C2	1.5117		2.1990	2.3666	2.7525	1.0999	1.1022	1.0995
H3	1.1025	2.1990		2.0187	2.3643	3.0986	2.5431	2.5393
F4	1.3746	2.3666	2.0187		2.6098	2.6379	2.6199	3.3183
Cl5	1.8252	2.7525	2.3643	2.6098		2.9421	3.7267	2.9575
H6	2.1522	1.0999	3.0986	2.6379	2.9421		1.7931	1.7921
H7	2.1392	1.1022	2.5431	2.6199	3.7267	1.7931		1.7927
H8	2.1619	1.0995	2.5393	3.3183	2.9575	1.7921	1.7927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.988	C1	C2	H7	108.843
C1	C2	H8	110.784	C2	C1	H3	113.601
C2	C1	F4	110.061	C2	C1	Cl5	110.799
H3	C1	F4	108.664	H3	C1	Cl5	105.020
F4	C1	Cl5	108.471	H6	C2	H7	109.030
H6	C2	H8	109.140	H7	C2	H8	109.026

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

using model chemistry: PBEPBE/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
1	C	0.068
2	C	-0.380
3	H	0.158
4	F	-0.236
5	Cl	-0.069
6	H	0.162
7	H	0.149
8	H	0.148

	x	y	z	Total
	1.667	-1.220	0.864	2.239
CHELPG
AIM
ESP

	x	y	z
x	6.423	-0.006	0.279
y	-0.006	4.332	0.062
z	0.279	0.062	4.130

<r²>	107.033
(<r²>)^1/2	10.346

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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