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	hartrees
Energy at 0K	-638.614408
Energy at 298.15K	-638.619338
Nuclear repulsion energy	165.711510

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3041	15.88
2	A	3140	3023	16.26
3	A	3124	3007	11.86
4	A	3060	2946	7.27
5	A	1498	1442	4.64
6	A	1492	1437	4.42
7	A	1431	1377	31.80
8	A	1387	1336	8.14
9	A	1326	1277	52.35
10	A	1149	1106	112.41
11	A	1139	1097	41.86
12	A	1045	1006	28.74
13	A	916	882	58.40
14	A	679	654	78.40
15	A	477	460	9.93
16	A	379	365	1.83
17	A	323	311	1.70
18	A	265	255	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.413	0.105	0.385
C2	1.255	-1.037	-0.110
H3	0.427	0.220	1.469
F4	0.844	1.278	-0.165
Cl5	-1.320	-0.128	-0.055
H6	1.182	-1.114	-1.196
H7	2.298	-0.856	0.161
H8	0.932	-1.979	0.335

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5019	1.0903	1.3658	1.8035	2.1394	2.1274	2.1482
C2	1.5019		2.1812	2.3518	2.7309	1.0913	1.0935	1.0911
H3	1.0903	2.1812		1.9913	2.3445	3.0747	2.5236	2.5254
F4	1.3658	2.3518	1.9913		2.5830	2.6269	2.6033	3.2970
Cl5	1.8035	2.7309	2.3445	2.5830		2.9216	3.6972	2.9417
H6	2.1394	1.0913	3.0747	2.6269	2.9216		1.7765	1.7765
H7	2.1274	1.0935	2.5236	2.6033	3.6972	1.7765		1.7770
H8	2.1482	1.0911	2.5254	3.2970	2.9417	1.7765	1.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.171	C1	C2	H7	109.088
C1	C2	H8	110.894	C2	C1	H3	113.644
C2	C1	F4	110.098	C2	C1	Cl5	111.089
H3	C1	F4	107.815	H3	C1	Cl5	105.569
F4	C1	Cl5	108.387	H6	C2	H7	108.804
H6	C2	H8	108.984	H7	C2	H8	108.861

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

using model chemistry: B3PW91/6-311G*

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	-0.668
3	H	0.253
4	F	-0.220
5	Cl	-0.089
6	H	0.257
7	H	0.244
8	H	0.246

	x	y	z	Total
	1.603	-1.478	0.996	2.397
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>	105.897
(<r²>)^1/2	10.291

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

using model chemistry: B3PW91/6-311G*

States and conformations

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