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	hartrees
Energy at 0K	-1458.699055
Energy at 298.15K	-1458.702853
Nuclear repulsion energy	361.077919

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3087	2946	2.86
2	A₁	1436	1371	12.11
3	A₁	1106	1056	19.14
4	A₁	535	510	11.98
5	A₁	354	338	1.02
6	A₂	326	311	0.00
7	E	3178	3033	3.96
7	E	3178	3033	3.96
8	E	1495	1427	3.36
8	E	1495	1427	3.36
9	E	1118	1067	70.20
9	E	1118	1067	70.19
10	E	719	686	142.81
10	E	719	686	142.84
11	E	351	335	2.02
11	E	351	335	2.02
12	E	248	237	0.08
12	E	248	237	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.755
C2	0.000	0.000	0.246
H3	0.000	-1.026	2.122
H4	0.888	0.513	2.122
H5	-0.888	0.513	2.122
Cl6	0.000	1.680	-0.360
Cl7	-1.455	-0.840	-0.360
Cl8	1.455	-0.840	-0.360

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5082	1.0895	1.0895	1.0895	2.7009	2.7009	2.7009
C2	1.5082		2.1376	2.1376	2.1376	1.7862	1.7862	1.7862
H3	1.0895	2.1376		1.7768	1.7768	3.6717	2.8829	2.8829
H4	1.0895	2.1376	1.7768		1.7768	2.8829	3.6717	2.8829
H5	1.0895	2.1376	1.7768	1.7768		2.8829	2.8829	3.6717
Cl6	2.7009	1.7862	3.6717	2.8829	2.8829		2.9099	2.9099
Cl7	2.7009	1.7862	2.8829	3.6717	2.8829	2.9099		2.9099
Cl8	2.7009	1.7862	2.8829	2.8829	3.6717	2.9099	2.9099

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.852	C1	C2	Cl7	109.852
C1	C2	Cl8	109.852	C2	C1	H3	109.691
C2	C1	H4	109.691	C2	C1	H5	109.691
H3	C1	H4	109.250	H3	C1	H5	109.250
H4	C1	H5	109.250	Cl6	C2	Cl7	109.088
Cl6	C2	Cl8	109.088	Cl7	C2	Cl8	109.088

All results from a given calculation for CH₃CCl₃ (Ethane, 1,1,1-trichloro-)

using model chemistry: mPW1PW91/6-311G*

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	-0.585
2	C	-0.389
3	H	0.272
4	H	0.272
5	H	0.272
6	Cl	0.053
7	Cl	0.053
8	Cl	0.053

<r²>	217.534
(<r²>)^1/2	14.749

All results from a given calculation for CH3CCl3 (Ethane, 1,1,1-trichloro-)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for CH₃CCl₃ (Ethane, 1,1,1-trichloro-)