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	hartrees
Energy at 0K	-1451.726751
Energy at 298.15K	-1451.730445
Nuclear repulsion energy	357.860909

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3085	2959	0.37
2	A₁	1469	1409	22.14
3	A₁	1057	1014	19.41
4	A₁	516	495	12.25
5	A₁	345	331	1.35
6	A₂	312	300	0.00
7	E	3174	3045	0.79
7	E	3174	3045	0.79
8	E	1535	1473	6.41
8	E	1535	1473	6.41
9	E	1144	1098	62.37
9	E	1144	1098	62.36
10	E	674	647	135.98
10	E	674	647	135.99
11	E	349	335	1.68
11	E	349	335	1.67
12	E	242	233	0.23
12	E	242	233	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.772
C2	0.000	0.000	0.251
H3	0.000	-1.032	2.134
H4	0.894	0.516	2.134
H5	-0.894	0.516	2.134
Cl6	0.000	1.695	-0.364
Cl7	-1.468	-0.848	-0.364
Cl8	1.468	-0.848	-0.364

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5211	1.0937	1.0937	1.0937	2.7268	2.7268	2.7268
C2	1.5211		2.1472	2.1472	2.1472	1.8034	1.8034	1.8034
H3	1.0937	2.1472		1.7877	1.7877	3.6981	2.9028	2.9028
H4	1.0937	2.1472	1.7877		1.7877	2.9028	3.6981	2.9028
H5	1.0937	2.1472	1.7877	1.7877		2.9028	2.9028	3.6981
Cl6	2.7268	1.8034	3.6981	2.9028	2.9028		2.9366	2.9366
Cl7	2.7268	1.8034	2.9028	3.6981	2.9028	2.9366		2.9366
Cl8	2.7268	1.8034	2.9028	2.9028	3.6981	2.9366	2.9366

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.923	C1	C2	Cl7	109.923
C1	C2	Cl8	109.923	C2	C1	H3	109.315
C2	C1	H4	109.315	C2	C1	H5	109.315
H3	C1	H4	109.627	H3	C1	H5	109.627
H4	C1	H5	109.627	Cl6	C2	Cl7	109.016
Cl6	C2	Cl8	109.016	Cl7	C2	Cl8	109.016

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

using model chemistry: B3PW91/3-21G*

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
1	C	-0.594
2	C	-0.437
3	H	0.266
4	H	0.266
5	H	0.266
6	Cl	0.077
7	Cl	0.077
8	Cl	0.077

<r²>	220.642
(<r²>)^1/2	14.854

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

using model chemistry: B3PW91/3-21G*

States and conformations

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