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	hartrees
Energy at 0K	-374.321387
Energy at 298.15K	-374.326035
HF Energy	-373.787082
Nuclear repulsion energy	197.787206

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3143	3000	0.03
2	A₁	1527	1457	40.21
3	A₁	1316	1256	209.14
4	A₁	818	781	1.69
5	A₁	574	548	29.19
6	A₂	268	256	0.00
7	E	3227	3080	2.40
7	E	3227	3080	2.40
8	E	1592	1519	0.62
8	E	1592	1519	0.62
9	E	1352	1291	193.44
9	E	1352	1291	193.44
10	E	1051	1003	39.03
10	E	1051	1003	39.03
11	E	522	498	4.43
11	E	522	498	4.43
12	E	348	332	0.36
12	E	348	332	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.477
C2	0.000	0.000	-0.025
H3	0.000	-1.029	1.837
H4	0.891	0.514	1.837
H5	-0.891	0.514	1.837
F6	0.000	1.286	-0.527
F7	-1.113	-0.643	-0.527
F8	1.113	-0.643	-0.527

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.5019	1.0898	1.0898	1.0898	2.3810	2.3810	2.3810
C2	1.5019		2.1272	2.1272	2.1272	1.3803	1.3803	1.3803
H3	1.0898	2.1272		1.7816	1.7816	3.3082	2.6414	2.6414
H4	1.0898	2.1272	1.7816		1.7816	2.6414	3.3082	2.6414
H5	1.0898	2.1272	1.7816	1.7816		2.6414	2.6414	3.3082
F6	2.3810	1.3803	3.3082	2.6414	2.6414		2.2269	2.2269
F7	2.3810	1.3803	2.6414	3.3082	2.6414	2.2269		2.2269
F8	2.3810	1.3803	2.6414	2.6414	3.3082	2.2269	2.2269

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.329	C1	C2	F7	111.329
C1	C2	F8	111.329	C2	C1	H3	109.290
C2	C1	H4	109.290	C2	C1	H5	109.290
H3	C1	H4	109.652	H3	C1	H5	109.652
H4	C1	H5	109.652	F6	C2	F7	107.551
F6	C2	F8	107.551	F7	C2	F8	107.551

All results from a given calculation for CH₃CF₃ (Ethane, 1,1,1-trifluoro-)

using model chemistry: MP2/3-21G

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	-0.661	-0.595
2	C	0.908	0.905
3	H	0.231	0.172
4	H	0.231	0.172
5	H	0.231	0.172
6	F	-0.314	-0.275
7	F	-0.314	-0.275
8	F	-0.314	-0.276

	x	y	z	Total
	0.000	0.000	2.315	2.315
CHELPG
AIM
ESP	-0.001	0.001	2.319	2.319

<r²>	95.839
(<r²>)^1/2	9.790

All results from a given calculation for CH3CF3 (Ethane, 1,1,1-trifluoro-)

using model chemistry: MP2/3-21G

States and conformations

All results from a given calculation for CH₃CF₃ (Ethane, 1,1,1-trifluoro-)