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	hartrees
Energy at 0K	-638.649856
Energy at 298.15K	-638.654763
Nuclear repulsion energy	165.999331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3031	8.68
2	A	3134	3014	9.64
3	A	3104	2985	10.77
4	A	3055	2938	5.33
5	A	1478	1421	2.74
6	A	1473	1417	5.26
7	A	1410	1356	27.05
8	A	1371	1319	4.03
9	A	1299	1250	39.55
10	A	1139	1095	126.38
11	A	1130	1087	21.34
12	A	1034	994	26.11
13	A	910	875	52.00
14	A	681	654	67.02
15	A	476	458	8.14
16	A	377	362	1.56
17	A	321	309	1.89
18	A	246	237	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.412	0.104	0.383
C2	1.254	-1.036	-0.111
H3	0.424	0.216	1.466
F4	0.839	1.279	-0.164
Cl5	-1.316	-0.129	-0.055
H6	1.178	-1.118	-1.194
H7	2.295	-0.856	0.163
H8	0.925	-1.971	0.340

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5009	1.0892	1.3649	1.7978	2.1371	2.1252	2.1381
C2	1.5009		2.1777	2.3529	2.7263	1.0892	1.0914	1.0891
H3	1.0892	2.1777		1.9904	2.3366	3.0699	2.5193	2.5100
F4	1.3649	2.3529	1.9904		2.5772	2.6312	2.6051	3.2905
Cl5	1.7978	2.7263	2.3366	2.5772		2.9149	3.6902	2.9278
H6	2.1371	1.0892	3.0699	2.6312	2.9149		1.7778	1.7738
H7	2.1252	1.0914	2.5193	2.6051	3.6902	1.7778		1.7753
H8	2.1381	1.0891	2.5100	3.2905	2.9278	1.7738	1.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.177	C1	C2	H7	109.104
C1	C2	H8	110.265	C2	C1	H3	113.496
C2	C1	F4	110.280	C2	C1	Cl5	111.155
H3	C1	F4	107.874	H3	C1	Cl5	105.418
F4	C1	Cl5	108.371	H6	C2	H7	109.224
H6	C2	H8	109.037	H7	C2	H8	109.011

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

using model chemistry: B3PW91/cc-pVTZ

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	0.205
2	C	-0.256
3	H	0.089
4	F	-0.192
5	Cl	-0.163
6	H	0.112
7	H	0.102
8	H	0.103

	x	y	z	Total
	1.478	-1.395	0.910	2.227
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>	105.350
(<r²>)^1/2	10.264

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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