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	hartrees
Energy at 0K	-638.637821
Energy at 298.15K	-638.642755
Nuclear repulsion energy	165.924818

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3040	7.71
2	A	3178	3025	7.65
3	A	3153	3001	9.69
4	A	3088	2939	5.31
5	A	1493	1421	4.29
6	A	1489	1418	5.29
7	A	1430	1361	31.67
8	A	1374	1308	7.70
9	A	1323	1259	48.65
10	A	1145	1090	91.90
11	A	1143	1088	66.71
12	A	1047	996	28.35
13	A	918	874	60.81
14	A	698	664	70.64
15	A	480	457	8.93
16	A	380	362	2.08
17	A	326	311	1.91
18	A	257	244	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.406	0.100	0.386
C2	1.261	-1.031	-0.112
H3	0.426	0.218	1.470
F4	0.832	1.284	-0.164
Cl5	-1.315	-0.133	-0.055
H6	1.188	-1.110	-1.198
H7	2.301	-0.839	0.165
H8	0.943	-1.973	0.337

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5032	1.0906	1.3728	1.7915	2.1410	2.1264	2.1420
C2	1.5032		2.1820	2.3549	2.7287	1.0910	1.0927	1.0909
H3	1.0906	2.1820		1.9926	2.3410	3.0759	2.5172	2.5204
F4	1.3728	2.3549	1.9926		2.5738	2.6313	2.6024	3.2967
Cl5	1.7915	2.7287	2.3410	2.5738		2.9195	3.6904	2.9384
H6	2.1410	1.0910	3.0759	2.6313	2.9195		1.7796	1.7775
H7	2.1264	1.0927	2.5172	2.6024	3.6904	1.7796		1.7778
H8	2.1420	1.0909	2.5204	3.2967	2.9384	1.7775	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.230	C1	C2	H7	108.979
C1	C2	H8	110.313	C2	C1	H3	113.590
C2	C1	F4	109.850	C2	C1	Cl5	111.536
H3	C1	F4	107.416	H3	C1	Cl5	106.067
F4	C1	Cl5	108.129	H6	C2	H7	109.167
H6	C2	H8	109.110	H7	C2	H8	109.017

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.022
2	C	-0.539
3	H	0.203
4	F	-0.234
5	Cl	-0.002
6	H	0.206
7	H	0.193
8	H	0.194

	x	y	z	Total
	1.482	-1.612	1.019	2.415
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>	105.612
(<r²>)^1/2	10.277

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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