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	hartrees
Energy at 0K	-638.606142
Energy at 298.15K	-638.611094
HF Energy	-638.606142
Nuclear repulsion energy	165.612226

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3035	10.30
2	A	3173	3023	9.93
3	A	3154	3004	8.47
4	A	3081	2935	6.00
5	A	1496	1425	2.43
6	A	1494	1423	7.25
7	A	1439	1371	29.84
8	A	1385	1319	7.44
9	A	1319	1256	51.19
10	A	1148	1094	82.59
11	A	1140	1086	73.98
12	A	1050	1000	27.97
13	A	920	876	65.03
14	A	703	669	69.65
15	A	485	462	9.23
16	A	382	364	2.04
17	A	330	314	1.93
18	A	252	240	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.403	0.099	0.386
C2	1.273	-1.029	-0.111
H3	0.427	0.224	1.469
F4	0.827	1.288	-0.164
Cl5	-1.317	-0.137	-0.056
H6	1.201	-1.106	-1.199
H7	2.311	-0.826	0.165
H8	0.962	-1.974	0.336

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5090	1.0908	1.3767	1.7914	2.1448	2.1321	2.1482
C2	1.5090		2.1872	2.3594	2.7400	1.0922	1.0932	1.0915
H3	1.0908	2.1872		1.9897	2.3453	3.0798	2.5200	2.5304
F4	1.3767	2.3594	1.9897		2.5768	2.6339	2.6031	3.3028
Cl5	1.7914	2.7400	2.3453	2.5768		2.9302	3.6996	2.9538
H6	2.1448	1.0922	3.0798	2.6339	2.9302		1.7806	1.7798
H7	2.1321	1.0932	2.5200	2.6031	3.6996	1.7806		1.7799
H8	2.1482	1.0915	2.5304	3.3028	2.9538	1.7798	1.7799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.050	C1	C2	H7	108.988
C1	C2	H8	110.365	C2	C1	H3	113.576
C2	C1	F4	109.609	C2	C1	Cl5	111.957
H3	C1	F4	106.915	H3	C1	Cl5	106.370
F4	C1	Cl5	108.141	H6	C2	H7	109.125
H6	C2	H8	109.176	H7	C2	H8	109.114

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

using model chemistry: wB97X-D/cc-pVDZ

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	0.028
2	C	-0.509
3	H	0.193
4	F	-0.249
5	Cl	-0.028
6	H	0.197
7	H	0.184
8	H	0.185

	x	y	z	Total
	1.515	-1.624	1.041	2.452
CHELPG
AIM
ESP

	x	y	z
x	6.670	0.052	0.229
y	0.052	4.951	0.035
z	0.229	0.035	4.726

<r²>	105.966
(<r²>)^1/2	10.294

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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