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	hartrees
Energy at 0K	-1451.046239
Energy at 298.15K	-1451.049890
HF Energy	-1451.046239
Nuclear repulsion energy	351.589010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3096	2982	0.01
2	A₁	1477	1423	27.16
3	A₁	1109	1069	32.95
4	A₁	499	480	16.05
5	A₁	327	315	2.31
6	A₂	315	303	0.00
7	E	3185	3069	0.02
7	E	3185	3069	0.02
8	E	1534	1478	6.04
8	E	1534	1478	6.04
9	E	1148	1106	80.42
9	E	1148	1106	80.42
10	E	691	666	143.74
10	E	691	666	143.72
11	E	342	329	0.89
11	E	342	329	0.89
12	E	230	222	0.62
12	E	230	222	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.776
C2	0.000	0.000	0.277
H3	0.000	-1.031	2.140
H4	0.893	0.516	2.140
H5	-0.893	0.516	2.140
Cl6	0.000	1.733	-0.367
Cl7	-1.501	-0.867	-0.367
Cl8	1.501	-0.867	-0.367

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.4991	1.0936	1.0936	1.0936	2.7565	2.7565	2.7565
C2	1.4991		2.1297	2.1297	2.1297	1.8491	1.8491	1.8491
H3	1.0936	2.1297		1.7860	1.7860	3.7323	2.9272	2.9272
H4	1.0936	2.1297	1.7860		1.7860	2.9272	3.7323	2.9272
H5	1.0936	2.1297	1.7860	1.7860		2.9272	2.9272	3.7323
Cl6	2.7565	1.8491	3.7323	2.9272	2.9272		3.0021	3.0021
Cl7	2.7565	1.8491	2.9272	3.7323	2.9272	3.0021		3.0021
Cl8	2.7565	1.8491	2.9272	2.9272	3.7323	3.0021	3.0021

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.391	C1	C2	Cl7	110.391
C1	C2	Cl8	110.391	C2	C1	H3	109.459
C2	C1	H4	109.459	C2	C1	H5	109.459
H3	C1	H4	109.484	H3	C1	H5	109.484
H4	C1	H5	109.484	Cl6	C2	Cl7	108.536
Cl6	C2	Cl8	108.536	Cl7	C2	Cl8	108.536

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

using model chemistry: HSEh1PBE/3-21G

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	-0.570
2	C	-0.679
3	H	0.277
4	H	0.277
5	H	0.277
6	Cl	0.140
7	Cl	0.140
8	Cl	0.140

<r²>	228.228
(<r²>)^1/2	15.107

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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