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	hartrees
Energy at 0K	-635.449329
Energy at 298.15K	-635.454164
Nuclear repulsion energy	162.012967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3208	3062	5.72
2	A	3185	3040	12.43
3	A	3171	3027	1.25
4	A	3094	2953	2.38
5	A	1553	1482	5.69
6	A	1543	1473	6.95
7	A	1477	1410	31.08
8	A	1415	1350	17.79
9	A	1311	1251	54.07
10	A	1198	1143	113.89
11	A	1154	1102	23.86
12	A	1067	1018	20.99
13	A	939	896	43.14
14	A	620	592	81.99
15	A	443	423	17.29
16	A	337	322	3.13
17	A	312	298	2.12
18	A	264	252	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.475	-0.102	0.403
C2	-1.214	1.096	-0.118
H3	-0.454	-0.187	1.487
F4	-0.940	-1.270	-0.172
Cl5	1.368	0.088	-0.054
H6	-1.110	1.148	-1.203
H7	-2.275	0.999	0.134
H8	-0.818	2.008	0.329

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5008	1.0873	1.3825	1.9082	2.1324	2.1271	2.1395
C2	1.5008		2.1905	2.3826	2.7716	1.0916	1.0951	1.0902
H3	1.0873	2.1905		2.0404	2.4016	3.0742	2.5602	2.5086
F4	1.3825	2.3826	2.0404		2.6801	2.6342	2.6506	3.3189
Cl5	1.9082	2.7716	2.4016	2.6801		2.9299	3.7594	2.9340
H6	2.1324	1.0916	3.0742	2.6342	2.9299		1.7793	1.7814
H7	2.1271	1.0951	2.5602	2.6506	3.7594	1.7793		1.7835
H8	2.1395	1.0902	2.5086	3.3189	2.9340	1.7814	1.7835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.676	C1	C2	H7	109.052
C1	C2	H8	110.320	C2	C1	H3	114.704
C2	C1	F4	111.386	C2	C1	Cl5	108.195
H3	C1	F4	110.842	H3	C1	Cl5	103.155
F4	C1	Cl5	108.003	H6	C2	H7	108.910
H6	C2	H8	109.464	H7	C2	H8	109.395

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

using model chemistry: mPW1PW91/3-21G

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	-0.062
2	C	-0.667
3	H	0.280
4	F	-0.267
5	Cl	-0.057
6	H	0.269
7	H	0.253
8	H	0.251

	x	y	z	Total
	-2.237	1.521	1.137	2.934
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>	109.912
(<r²>)^1/2	10.484

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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