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	hartrees
Energy at 0K	-1456.031846
Energy at 298.15K	-1456.035867
HF Energy	-1456.031846
Nuclear repulsion energy	363.140942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3197	2898	5.88
2	A₁	1546	1401	3.59
3	A₁	1156	1048	11.17
4	A₁	565	512	10.39
5	A₁	374	339	1.38
6	A₂	324	294	0.00
7	E	3280	2973	7.08
7	E	3280	2973	7.08
8	E	1602	1452	2.96
8	E	1602	1452	2.96
9	E	1206	1093	55.64
9	E	1206	1093	55.64
10	E	809	733	114.27
10	E	809	733	114.27
11	E	370	335	1.06
11	E	370	335	1.06
12	E	262	237	0.34
12	E	262	237	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.775
C2	0.000	0.000	0.250
H3	0.000	-1.014	2.129
H4	0.878	0.507	2.129
H5	-0.878	0.507	2.129
Cl6	0.000	1.660	-0.363
Cl7	-1.438	-0.830	-0.363
Cl8	1.438	-0.830	-0.363

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5246	1.0743	1.0743	1.0743	2.7069	2.7069	2.7069
C2	1.5246		2.1349	2.1349	2.1349	1.7698	1.7698	1.7698
H3	1.0743	2.1349		1.7568	1.7568	3.6555	2.8830	2.8830
H4	1.0743	2.1349	1.7568		1.7568	2.8830	3.6555	2.8830
H5	1.0743	2.1349	1.7568	1.7568		2.8830	2.8830	3.6555
Cl6	2.7069	1.7698	3.6555	2.8830	2.8830		2.8753	2.8753
Cl7	2.7069	1.7698	2.8830	3.6555	2.8830	2.8753		2.8753
Cl8	2.7069	1.7698	2.8830	2.8830	3.6555	2.8753	2.8753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.282	C1	C2	Cl7	110.282
C1	C2	Cl8	110.282	C2	C1	H3	109.239
C2	C1	H4	109.239	C2	C1	H5	109.239
H3	C1	H4	109.702	H3	C1	H5	109.702
H4	C1	H5	109.702	Cl6	C2	Cl7	108.648
Cl6	C2	Cl8	108.648	Cl7	C2	Cl8	108.648

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

using model chemistry: HF/Def2TZVPP

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	-0.202
2	C	0.240
3	H	0.083
4	H	0.083
5	H	0.083
6	Cl	-0.096
7	Cl	-0.096
8	Cl	-0.096

<r²>	215.184
(<r²>)^1/2	14.669

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

using model chemistry: HF/Def2TZVPP

States and conformations

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