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	hartrees
Energy at 0K	-1458.214292
Energy at 298.15K	-1458.218031
HF Energy	-1458.214292
Nuclear repulsion energy	362.111565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3071	2952	1.67
2	A₁	1408	1353	11.78
3	A₁	1099	1057	19.34
4	A₁	535	515	9.68
5	A₁	348	335	1.18
6	A₂	301	289	0.00
7	E	3163	3040	2.49
7	E	3163	3040	2.49
8	E	1472	1414	3.29
8	E	1472	1414	3.29
9	E	1099	1056	57.19
9	E	1099	1056	57.18
10	E	716	689	118.17
10	E	716	689	118.14
11	E	345	332	1.56
11	E	345	332	1.56
12	E	240	231	0.22
12	E	240	231	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.758
C2	0.000	0.000	0.251
H3	0.000	-1.027	2.119
H4	0.890	0.514	2.119
H5	-0.890	0.514	2.119
Cl6	0.000	1.673	-0.361
Cl7	-1.449	-0.836	-0.361
Cl8	1.449	-0.836	-0.361

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5064	1.0891	1.0891	1.0891	2.6993	2.6993	2.6993
C2	1.5064		2.1318	2.1318	2.1318	1.7813	1.7813	1.7813
H3	1.0891	2.1318		1.7793	1.7793	3.6662	2.8785	2.8785
H4	1.0891	2.1318	1.7793		1.7793	2.8785	3.6662	2.8785
H5	1.0891	2.1318	1.7793	1.7793		2.8785	2.8785	3.6662
Cl6	2.6993	1.7813	3.6662	2.8785	2.8785		2.8974	2.8974
Cl7	2.6993	1.7813	2.8785	3.6662	2.8785	2.8974		2.8974
Cl8	2.6993	1.7813	2.8785	2.8785	3.6662	2.8974	2.8974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.098	C1	C2	Cl7	110.098
C1	C2	Cl8	110.098	C2	C1	H3	109.389
C2	C1	H4	109.389	C2	C1	H5	109.389
H3	C1	H4	109.553	H3	C1	H5	109.553
H4	C1	H5	109.553	Cl6	C2	Cl7	108.837
Cl6	C2	Cl8	108.837	Cl7	C2	Cl8	108.837

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	-0.228
2	C	0.041
3	H	0.126
4	H	0.126
5	H	0.126
6	Cl	-0.063
7	Cl	-0.063
8	Cl	-0.063

	x	y	z
x	9.288	0.000	0.000
y	0.000	9.287	-0.000
z	0.000	-0.000	7.892

<r²>	215.845
(<r²>)^1/2	14.692

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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