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	hartrees
Energy at 0K	-1458.610518
Energy at 298.15K	-1458.614298
Nuclear repulsion energy	360.689699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3095	2946	2.24
2	A₁	1428	1359	13.39
3	A₁	1102	1049	19.56
4	A₁	536	511	11.41
5	A₁	354	337	1.47
6	A₂	318	302	0.00
7	E	3195	3041	1.73
7	E	3195	3041	1.73
8	E	1487	1415	4.53
8	E	1487	1415	4.53
9	E	1112	1059	65.01
9	E	1112	1059	65.02
10	E	723	688	132.59
10	E	723	688	132.66
11	E	351	334	1.50
11	E	351	334	1.50
12	E	244	233	0.26
12	E	244	233	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.761
C2	0.000	0.000	0.248
H3	0.000	-1.028	2.125
H4	0.890	0.514	2.125
H5	-0.890	0.514	2.125
Cl6	0.000	1.681	-0.361
Cl7	-1.456	-0.840	-0.361
Cl8	1.456	-0.840	-0.361

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5133	1.0907	1.0907	1.0907	2.7072	2.7072	2.7072
C2	1.5133		2.1404	2.1404	2.1404	1.7877	1.7877	1.7877
H3	1.0907	2.1404		1.7810	1.7810	3.6770	2.8871	2.8871
H4	1.0907	2.1404	1.7810		1.7810	2.8871	3.6770	2.8871
H5	1.0907	2.1404	1.7810	1.7810		2.8871	2.8871	3.6770
Cl6	2.7072	1.7877	3.6770	2.8871	2.8871		2.9112	2.9112
Cl7	2.7072	1.7877	2.8871	3.6770	2.8871	2.9112		2.9112
Cl8	2.7072	1.7877	2.8871	2.8871	3.6770	2.9112	2.9112

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.916	C1	C2	Cl7	109.916
C1	C2	Cl8	109.916	C2	C1	H3	109.490
C2	C1	H4	109.490	C2	C1	H5	109.490
H3	C1	H4	109.452	H3	C1	H5	109.452
H4	C1	H5	109.452	Cl6	C2	Cl7	109.023
Cl6	C2	Cl8	109.023	Cl7	C2	Cl8	109.023

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.625
2	C	-0.068
3	H	0.212
4	H	0.212
5	H	0.212
6	Cl	0.019
7	Cl	0.019
8	Cl	0.019

<r²>	217.672
(<r²>)^1/2	14.754

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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