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	hartrees
Energy at 0K	-1458.465158
Energy at 298.15K	-1458.468958
HF Energy	-1458.465158
Nuclear repulsion energy	360.867411

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3103	2938	1.06
2	A₁	1439	1363	10.39
3	A₁	1116	1057	17.07
4	A₁	546	517	12.10
5	A₁	355	336	2.10
6	A₂	309	292	0.00
7	E	3198	3028	1.08
7	E	3198	3028	1.12
8	E	1506	1426	3.64
8	E	1506	1426	3.57
9	E	1126	1066	65.50
9	E	1126	1066	65.62
10	E	763	722	121.99
10	E	762	721	122.89
11	E	353	335	0.72
11	E	353	334	0.72
12	E	246	233	0.37
12	E	246	233	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.762
C2	0.000	0.000	0.245
H3	0.000	-1.031	2.122
H4	0.893	0.515	2.122
H5	-0.893	0.515	2.122
Cl6	0.000	1.680	-0.361
Cl7	-1.455	-0.840	-0.361
Cl8	1.455	-0.840	-0.361

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5167	1.0918	1.0918	1.0918	2.7069	2.7069	2.7069
C2	1.5167		2.1411	2.1411	2.1411	1.7858	1.7858	1.7858
H3	1.0918	2.1411		1.7854	1.7854	3.6757	2.8837	2.8837
H4	1.0918	2.1411	1.7854		1.7854	2.8837	3.6757	2.8837
H5	1.0918	2.1411	1.7854	1.7854		2.8837	2.8837	3.6757
Cl6	2.7069	1.7858	3.6757	2.8837	2.8837		2.9095	2.9095
Cl7	2.7069	1.7858	2.8837	3.6757	2.8837	2.9095		2.9095
Cl8	2.7069	1.7858	2.8837	2.8837	3.6757	2.9095	2.9095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.837	C1	C2	Cl7	109.837
C1	C2	Cl8	109.837	C2	C1	H3	109.246
C2	C1	H4	109.246	C2	C1	H5	109.246
H3	C1	H4	109.696	H3	C1	H5	109.696
H4	C1	H5	109.695	Cl6	C2	Cl7	109.103
Cl6	C2	Cl8	109.103	Cl7	C2	Cl8	109.103

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

using model chemistry: M06-2X/6-31G*

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	-0.456
2	C	-0.318
3	H	0.211
4	H	0.211
5	H	0.211
6	Cl	0.047
7	Cl	0.047
8	Cl	0.047

	x	y	z
x	8.122	0.000	0.000
y	0.000	8.125	0.003
z	0.000	0.003	6.348

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

States and conformations

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