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	hartrees
Energy at 0K	-638.706357
Energy at 298.15K	-638.711285
Nuclear repulsion energy	166.250822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3041	14.59
2	A	3154	3023	16.35
3	A	3134	3004	12.88
4	A	3072	2945	6.91
5	A	1498	1436	4.37
6	A	1492	1430	4.17
7	A	1431	1371	33.19
8	A	1387	1330	8.33
9	A	1324	1270	51.58
10	A	1154	1106	136.65
11	A	1143	1096	21.06
12	A	1045	1001	27.16
13	A	921	883	55.06
14	A	682	653	78.49
15	A	475	455	9.73
16	A	379	363	1.93
17	A	320	307	1.58
18	A	266	255	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.412	0.105	0.387
C2	1.248	-1.035	-0.110
H3	0.426	0.220	1.469
F4	0.842	1.273	-0.166
Cl5	-1.315	-0.127	-0.055
H6	1.171	-1.108	-1.194
H7	2.291	-0.855	0.157
H8	0.926	-1.975	0.334

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.4984	1.0884	1.3621	1.7971	2.1324	2.1226	2.1432
C2	1.4984		2.1782	2.3439	2.7196	1.0892	1.0912	1.0887
H3	1.0884	2.1782		1.9884	2.3395	3.0678	2.5209	2.5215
F4	1.3621	2.3439	1.9884		2.5735	2.6146	2.5948	3.2874
Cl5	1.7971	2.7196	2.3395	2.5735		2.9048	3.6845	2.9305
H6	2.1324	1.0892	3.0678	2.6146	2.9048		1.7734	1.7737
H7	2.1226	1.0912	2.5209	2.5948	3.6845	1.7734		1.7743
H8	2.1432	1.0887	2.5215	3.2874	2.9305	1.7737	1.7743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.978	C1	C2	H7	109.087
C1	C2	H8	110.874	C2	C1	H3	113.776
C2	C1	F4	109.957	C2	C1	Cl5	110.901
H3	C1	F4	107.956	H3	C1	Cl5	105.711
F4	C1	Cl5	108.312	H6	C2	H7	108.849
H6	C2	H8	109.050	H7	C2	H8	108.968

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

using model chemistry: B1B95/6-311G*

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	-0.030
2	C	-0.662
3	H	0.253
4	F	-0.217
5	Cl	-0.085
6	H	0.255
7	H	0.241
8	H	0.244

	x	y	z	Total
	1.582	-1.471	1.001	2.381
CHELPG
AIM
ESP

	x	y	z
x	6.504	-0.023	0.317
y	-0.023	4.261	0.107
z	0.317	0.107	4.065

<r²>	105.249
(<r²>)^1/2	10.259

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

using model chemistry: B1B95/6-311G*

States and conformations

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