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	hartrees
Energy at 0K	-375.919567
Energy at 298.15K	-375.924466
Nuclear repulsion energy	204.345636

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3225	2917	2.78
2	A₁	1590	1438	111.39
3	A₁	1418	1283	189.45
4	A₁	908	821	4.94
5	A₁	650	588	32.55
6	A₂	249	225	0.00
7	E	3306	2990	15.59
7	E	3306	2990	15.59
8	E	1617	1463	0.01
8	E	1617	1463	0.01
9	E	1392	1259	303.88
9	E	1392	1259	303.88
10	E	1086	982	59.41
10	E	1086	982	59.41
11	E	591	535	2.73
11	E	591	535	2.73
12	E	394	357	0.41
12	E	394	357	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.465
C2	0.000	0.000	-0.033
H3	0.000	-1.019	1.825
H4	0.883	0.510	1.825
H5	-0.883	0.510	1.825
F6	0.000	1.228	-0.521
F7	-1.063	-0.614	-0.521
F8	1.063	-0.614	-0.521

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.4975	1.0811	1.0811	1.0811	2.3346	2.3346	2.3346
C2	1.4975		2.1189	2.1189	2.1189	1.3214	1.3214	1.3214
H3	1.0811	2.1189		1.7656	1.7656	3.2484	2.6072	2.6072
H4	1.0811	2.1189	1.7656		1.7656	2.6072	3.2484	2.6072
H5	1.0811	2.1189	1.7656	1.7656		2.6072	2.6072	3.2484
F6	2.3346	1.3214	3.2484	2.6072	2.6072		2.1268	2.1268
F7	2.3346	1.3214	2.6072	3.2484	2.6072	2.1268		2.1268
F8	2.3346	1.3214	2.6072	2.6072	3.2484	2.1268	2.1268

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.678	C1	C2	F7	111.678
C1	C2	F8	111.678	C2	C1	H3	109.455
C2	C1	H4	109.455	C2	C1	H5	109.455
H3	C1	H4	109.488	H3	C1	H5	109.488
H4	C1	H5	109.488	F6	C2	F7	107.177
F6	C2	F8	107.177	F7	C2	F8	107.177

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

using model chemistry: HF/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	CHELPG	ESP
1	C	-0.732	-0.541	-0.627
2	C	0.862	0.946	0.933
3	H	0.242	0.160	0.184
4	H	0.242	0.159	0.184
5	H	0.242	0.159	0.184
6	F	-0.285	-0.294	-0.286
7	F	-0.285	-0.295	-0.286
8	F	-0.285	-0.295	-0.286

	x	y	z	Total
	0.000	0.000	2.404	2.404
CHELPG
AIM
ESP	0.001	0.002	2.426	2.426

<r²>	91.181
(<r²>)^1/2	9.549

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

using model chemistry: HF/6-311G*

States and conformations

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