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	hartrees
Energy at 0K	-1458.673627
Energy at 298.15K	-1458.677387
Nuclear repulsion energy	360.302349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3085	2957	1.58
2	A₁	1392	1334	10.16
3	A₁	1111	1065	24.75
4	A₁	536	513	12.56
5	A₁	351	337	1.55
6	A₂	308	295	0.00
7	E	3193	3059	1.26
7	E	3193	3059	1.27
8	E	1453	1392	3.27
8	E	1453	1392	3.27
9	E	1091	1046	66.61
9	E	1091	1046	66.62
10	E	720	690	130.35
10	E	720	690	130.37
11	E	348	333	1.64
11	E	348	333	1.64
12	E	244	234	0.24
12	E	244	234	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.765
C2	0.000	0.000	0.254
H3	0.000	-1.035	2.128
H4	0.896	0.518	2.128
H5	-0.896	0.518	2.128
Cl6	0.000	1.681	-0.363
Cl7	-1.456	-0.841	-0.363
Cl8	1.456	-0.841	-0.363

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5107	1.0972	1.0972	1.0972	2.7114	2.7114	2.7114
C2	1.5107		2.1414	2.1414	2.1414	1.7908	1.7908	1.7908
H3	1.0972	2.1414		1.7929	1.7929	3.6857	2.8920	2.8920
H4	1.0972	2.1414	1.7929		1.7929	2.8920	3.6857	2.8920
H5	1.0972	2.1414	1.7929	1.7929		2.8920	2.8920	3.6857
Cl6	2.7114	1.7908	3.6857	2.8920	2.8920		2.9121	2.9121
Cl7	2.7114	1.7908	2.8920	3.6857	2.8920	2.9121		2.9121
Cl8	2.7114	1.7908	2.8920	2.8920	3.6857	2.9121	2.9121

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.137	C1	C2	Cl7	110.137
C1	C2	Cl8	110.137	C2	C1	H3	109.368
C2	C1	H4	109.368	C2	C1	H5	109.368
H3	C1	H4	109.574	H3	C1	H5	109.574
H4	C1	H5	109.574	Cl6	C2	Cl7	108.797
Cl6	C2	Cl8	108.797	Cl7	C2	Cl8	108.797

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

using model chemistry: mPW1PW91/cc-pVDZ

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	0.068
2	C	-0.360
3	H	0.081
4	H	0.081
5	H	0.081
6	Cl	0.016
7	Cl	0.016
8	Cl	0.016

<r²>	217.495
(<r²>)^1/2	14.748

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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