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	hartrees
Energy at 0K	-377.714746
Energy at 298.15K	-377.719360
HF Energy	-377.714746
Nuclear repulsion energy	201.049640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3067	2965	0.59
2	A₁	1431	1383	75.18
3	A₁	1280	1237	168.41
4	A₁	829	801	4.34
5	A₁	597	577	20.02
6	A₂	223	215	0.00
7	E	3147	3042	4.75
7	E	3147	3042	4.75
8	E	1485	1435	0.48
8	E	1485	1435	0.48
9	E	1224	1183	223.44
9	E	1224	1183	223.44
10	E	969	937	68.76
10	E	969	937	68.76
11	E	537	519	0.48
11	E	537	519	0.48
12	E	362	350	0.65
12	E	362	350	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.477
C2	0.000	0.000	-0.025
H3	0.000	-1.026	1.837
H4	0.889	0.513	1.837
H5	-0.889	0.513	1.837
F6	0.000	1.253	-0.527
F7	-1.085	-0.627	-0.527
F8	1.085	-0.627	-0.527

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.5018	1.0875	1.0875	1.0875	2.3630	2.3630	2.3630
C2	1.5018		2.1259	2.1259	2.1259	1.3499	1.3499	1.3499
H3	1.0875	2.1259		1.7773	1.7773	3.2834	2.6311	2.6311
H4	1.0875	2.1259	1.7773		1.7773	2.6311	3.2834	2.6311
H5	1.0875	2.1259	1.7773	1.7773		2.6311	2.6311	3.2834
F6	2.3630	1.3499	3.2834	2.6311	2.6311		2.1708	2.1708
F7	2.3630	1.3499	2.6311	3.2834	2.6311	2.1708		2.1709
F8	2.3630	1.3499	2.6311	2.6311	3.2834	2.1708	2.1709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.803	C1	C2	F7	111.803
C1	C2	F8	111.803	C2	C1	H3	109.334
C2	C1	H4	109.334	C2	C1	H5	109.334
H3	C1	H4	109.608	H3	C1	H5	109.608
H4	C1	H5	109.608	F6	C2	F7	107.042
F6	C2	F8	107.042	F7	C2	F8	107.042

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

using model chemistry: B3LYPultrafine/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	-0.311
2	C	0.515
3	H	0.112
4	H	0.112
5	H	0.112
6	F	-0.180
7	F	-0.180
8	F	-0.180

	x	y	z
x	3.901	0.000	0.000
y	0.000	3.899	-0.001
z	0.000	-0.001	4.041

<r²>	93.400
(<r²>)^1/2	9.664

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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