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	hartrees
Energy at 0K	-638.557543
Energy at 298.15K	-638.562451
Nuclear repulsion energy	165.463051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3049	8.26
2	A	3159	3033	7.82
3	A	3133	3008	10.55
4	A	3070	2948	5.28
5	A	1485	1426	4.09
6	A	1482	1423	5.27
7	A	1421	1364	30.06
8	A	1365	1311	7.71
9	A	1313	1261	48.42
10	A	1136	1091	41.30
11	A	1130	1085	113.42
12	A	1039	997	29.29
13	A	908	871	63.54
14	A	687	660	72.48
15	A	477	458	9.10
16	A	376	361	1.94
17	A	324	311	1.99
18	A	255	244	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.408	0.099	0.386
C2	1.264	-1.035	-0.112
H3	0.427	0.217	1.472
F4	0.836	1.287	-0.164
Cl5	-1.319	-0.132	-0.055
H6	1.193	-1.114	-1.199
H7	2.305	-0.845	0.167
H8	0.942	-1.978	0.336

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5055	1.0922	1.3771	1.7976	2.1450	2.1298	2.1452
C2	1.5055		2.1858	2.3617	2.7364	1.0924	1.0943	1.0925
H3	1.0922	2.1858		1.9968	2.3455	3.0812	2.5215	2.5247
F4	1.3771	2.3617	1.9968		2.5825	2.6389	2.6101	3.3047
Cl5	1.7976	2.7364	2.3455	2.5825		2.9292	3.6996	2.9448
H6	2.1450	1.0924	3.0812	2.6389	2.9292		1.7821	1.7797
H7	2.1298	1.0943	2.5215	2.6101	3.6996	1.7821		1.7800
H8	2.1452	1.0925	2.5247	3.3047	2.9448	1.7797	1.7800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.299	C1	C2	H7	108.986
C1	C2	H8	110.314	C2	C1	H3	113.633
C2	C1	F4	109.945	C2	C1	Cl5	111.570
H3	C1	F4	107.369	H3	C1	Cl5	105.918
F4	C1	Cl5	108.141	H6	C2	H7	109.165
H6	C2	H8	109.083	H7	C2	H8	108.967

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

using model chemistry: B3PW91/6-31+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	-0.003
2	C	-0.527
3	H	0.198
4	F	-0.234
5	Cl	-0.012
6	H	0.201
7	H	0.188
8	H	0.189

	x	y	z	Total
	1.491	-1.614	1.012	2.419
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>	106.106
(<r²>)^1/2	10.301

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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