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	hartrees
Energy at 0K	-1458.726744
Energy at 298.15K	-1458.730399
HF Energy	-1458.726744
Nuclear repulsion energy	359.551071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3058	2944	2.50
2	A₁	1418	1365	8.11
3	A₁	1068	1028	19.41
4	A₁	519	500	9.81
5	A₁	342	329	0.85
6	A₂	298	287	0.00
7	E	3139	3022	3.40
7	E	3139	3022	3.40
8	E	1481	1426	3.23
8	E	1481	1426	3.23
9	E	1100	1059	48.83
9	E	1100	1059	48.84
10	E	681	656	123.57
10	E	681	656	123.53
11	E	343	330	2.28
11	E	343	330	2.28
12	E	237	228	0.13
12	E	237	228	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.773
C2	0.000	0.000	0.247
H3	0.000	-1.016	2.129
H4	0.880	0.508	2.129
H5	-0.880	0.508	2.129
Cl6	0.000	1.676	-0.363
Cl7	-1.451	-0.838	-0.363
Cl8	1.451	-0.838	-0.363

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5262	1.0766	1.0766	1.0766	2.7146	2.7146	2.7146
C2	1.5262		2.1390	2.1390	2.1390	1.7833	1.7833	1.7833
H3	1.0766	2.1390		1.7599	1.7599	3.6681	2.8890	2.8890
H4	1.0766	2.1390	1.7599		1.7599	2.8890	3.6681	2.8890
H5	1.0766	2.1390	1.7599	1.7599		2.8890	2.8890	3.6681
Cl6	2.7146	1.7833	3.6681	2.8890	2.8890		2.9029	2.9029
Cl7	2.7146	1.7833	2.8890	3.6681	2.8890	2.9029		2.9029
Cl8	2.7146	1.7833	2.8890	2.8890	3.6681	2.9029	2.9029

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.979	C1	C2	Cl7	109.979
C1	C2	Cl8	109.979	C2	C1	H3	109.313
C2	C1	H4	109.313	C2	C1	H5	109.313
H3	C1	H4	109.629	H3	C1	H5	109.629
H4	C1	H5	109.629	Cl6	C2	Cl7	108.959
Cl6	C2	Cl8	108.959	Cl7	C2	Cl8	108.959

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

using model chemistry: B3LYP/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	-0.246
2	C	0.173
3	H	0.110
4	H	0.110
5	H	0.110
6	Cl	-0.086
7	Cl	-0.086
8	Cl	-0.086

<r²>	218.710
(<r²>)^1/2	14.789

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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