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	hartrees
Energy at 0K	-1458.515071
Energy at 298.15K	-1458.518536
Nuclear repulsion energy	354.706433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2989	2972	2.24
2	A₁	1371	1363	3.99
3	A₁	1025	1019	24.22
4	A₁	494	492	11.78
5	A₁	326	325	0.92
6	A₂	287	285	0.00
7	E	3073	3056	3.50
7	E	3073	3056	3.50
8	E	1438	1431	1.87
8	E	1438	1431	1.87
9	E	1064	1058	50.87
9	E	1064	1058	50.88
10	E	631	628	141.53
10	E	631	628	141.51
11	E	329	327	3.12
11	E	329	327	3.12
12	E	225	224	0.06
12	E	225	224	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.790
C2	0.000	0.000	0.261
H3	0.000	-1.036	2.155
H4	0.897	0.518	2.155
H5	-0.897	0.518	2.155
Cl6	0.000	1.710	-0.368
Cl7	-1.481	-0.855	-0.368
Cl8	1.481	-0.855	-0.368

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5282	1.0985	1.0985	1.0985	2.7531	2.7531	2.7531
C2	1.5282		2.1582	2.1582	2.1582	1.8220	1.8220	1.8220
H3	1.0985	2.1582		1.7947	1.7947	3.7288	2.9308	2.9308
H4	1.0985	2.1582	1.7947		1.7947	2.9308	3.7288	2.9308
H5	1.0985	2.1582	1.7947	1.7947		2.9308	2.9308	3.7288
Cl6	2.7531	1.8220	3.7288	2.9308	2.9308		2.9614	2.9614
Cl7	2.7531	1.8220	2.9308	3.7288	2.9308	2.9614		2.9614
Cl8	2.7531	1.8220	2.9308	2.9308	3.7288	2.9614	2.9614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.215	C1	C2	Cl7	110.215
C1	C2	Cl8	110.215	C2	C1	H3	109.402
C2	C1	H4	109.402	C2	C1	H5	109.402
H3	C1	H4	109.540	H3	C1	H5	109.540
H4	C1	H5	109.540	Cl6	C2	Cl7	108.718
Cl6	C2	Cl8	108.718	Cl7	C2	Cl8	108.718

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.333
2	C	0.199
3	H	0.146
4	H	0.146
5	H	0.146
6	Cl	-0.102
7	Cl	-0.102
8	Cl	-0.102

<r²>	223.659
(<r²>)^1/2	14.955

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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