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	hartrees
Energy at 0K	-638.771117
Energy at 298.15K	-638.776007
Nuclear repulsion energy	165.255750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3137	3032	12.58
2	A	3118	3014	12.43
3	A	3102	2999	7.72
4	A	3047	2945	6.10
5	A	1486	1437	2.75
6	A	1482	1433	5.09
7	A	1419	1371	21.56
8	A	1376	1330	5.63
9	A	1301	1257	41.41
10	A	1134	1096	73.72
11	A	1122	1084	60.85
12	A	1035	1000	27.97
13	A	902	872	57.79
14	A	664	642	72.77
15	A	475	459	9.17
16	A	371	359	1.46
17	A	321	311	1.98
18	A	246	237	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.417	0.102	0.385
C2	1.262	-1.039	-0.112
H3	0.427	0.215	1.466
F4	0.845	1.283	-0.165
Cl5	-1.325	-0.129	-0.055
H6	1.186	-1.118	-1.195
H7	2.301	-0.857	0.163
H8	0.934	-1.975	0.337

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5041	1.0869	1.3710	1.8119	2.1392	2.1261	2.1409
C2	1.5041		2.1816	2.3592	2.7430	1.0883	1.0908	1.0884
H3	1.0869	2.1816		1.9934	2.3461	3.0714	2.5219	2.5158
F4	1.3710	2.3592	1.9934		2.5915	2.6344	2.6091	3.2972
Cl5	1.8119	2.7430	2.3461	2.5915		2.9300	3.7056	2.9440
H6	2.1392	1.0883	3.0714	2.6344	2.9300		1.7763	1.7730
H7	2.1261	1.0908	2.5219	2.6091	3.7056	1.7763		1.7743
H8	2.1409	1.0884	2.5158	3.2972	2.9440	1.7730	1.7743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.181	C1	C2	H7	109.001
C1	C2	H8	110.318	C2	C1	H3	113.732
C2	C1	F4	110.202	C2	C1	Cl5	111.284
H3	C1	F4	107.831	H3	C1	Cl5	105.307
F4	C1	Cl5	108.216	H6	C2	H7	109.210
H6	C2	H8	109.086	H7	C2	H8	109.022

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

using model chemistry: B3LYP/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	ESP
1	C	0.213	0.220
2	C	-0.271	-0.303
3	H	0.097	0.100
4	F	-0.204	-0.190
5	Cl	-0.165	-0.167
6	H	0.115	0.126
7	H	0.108	0.118
8	H	0.106	0.095

	x	y	z	Total
	1.485	-1.417	0.928	2.253
CHELPG
AIM
ESP	1.561	-1.411	0.991	2.326

	x	y	z
x	6.980	-0.067	0.227
y	-0.067	5.052	0.091
z	0.227	0.091	4.748

<r²>	106.385
(<r²>)^1/2	10.314

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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