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	hartrees
Energy at 0K	-1458.432081
Energy at 298.15K	-1458.435782
Nuclear repulsion energy	361.037911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3068	2949	1.83
2	A₁	1401	1347	8.98
3	A₁	1087	1045	19.69
4	A₁	531	511	10.41
5	A₁	346	333	1.34
6	A₂	301	289	0.00
7	E	3167	3045	1.97
7	E	3167	3045	1.97
8	E	1469	1412	2.85
8	E	1469	1412	2.84
9	E	1093	1051	58.65
9	E	1093	1051	58.64
10	E	714	686	123.15
10	E	714	686	123.14
11	E	343	330	1.49
11	E	343	330	1.49
12	E	238	229	0.25
12	E	238	229	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.767
C2	0.000	0.000	0.251
H3	0.000	-1.030	2.129
H4	0.892	0.515	2.129
H5	-0.892	0.515	2.129
Cl6	0.000	1.677	-0.363
Cl7	-1.452	-0.838	-0.363
Cl8	1.452	-0.838	-0.363

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5152	1.0922	1.0922	1.0922	2.7102	2.7102	2.7102
C2	1.5152		2.1414	2.1414	2.1414	1.7857	1.7857	1.7857
H3	1.0922	2.1414		1.7848	1.7848	3.6790	2.8899	2.8899
H4	1.0922	2.1414	1.7848		1.7848	2.8899	3.6790	2.8899
H5	1.0922	2.1414	1.7848	1.7848		2.8899	2.8899	3.6790
Cl6	2.7102	1.7857	3.6790	2.8899	2.8899		2.9044	2.9044
Cl7	2.7102	1.7857	2.8899	3.6790	2.8899	2.9044		2.9044
Cl8	2.7102	1.7857	2.8899	2.8899	3.6790	2.9044	2.9044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.109	C1	C2	Cl7	110.109
C1	C2	Cl8	110.109	C2	C1	H3	109.354
C2	C1	H4	109.354	C2	C1	H5	109.354
H3	C1	H4	109.588	H3	C1	H5	109.588
H4	C1	H5	109.588	Cl6	C2	Cl7	108.826
Cl6	C2	Cl8	108.826	Cl7	C2	Cl8	108.826

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.435
2	C	0.088
3	H	0.186
4	H	0.186
5	H	0.186
6	Cl	-0.070
7	Cl	-0.070
8	Cl	-0.070

<r²>	216.671
(<r²>)^1/2	14.720

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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