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	hartrees
Energy at 0K	-1458.688784
Energy at 298.15K	-1458.692532
Nuclear repulsion energy	360.530582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3083	2954	1.73
2	A₁	1394	1336	12.52
3	A₁	1109	1063	16.69
4	A₁	538	515	9.26
5	A₁	350	335	1.06
6	A₂	297	285	0.00
7	E	3186	3053	2.18
7	E	3186	3053	2.18
8	E	1455	1394	3.36
8	E	1455	1394	3.36
9	E	1088	1042	58.36
9	E	1087	1042	58.35
10	E	718	688	115.27
10	E	718	688	115.29
11	E	347	333	1.60
11	E	347	333	1.60
12	E	242	232	0.23
12	E	242	232	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.769
C2	0.000	0.000	0.258
H3	0.000	-1.034	2.129
H4	0.895	0.517	2.129
H5	-0.895	0.517	2.129
Cl6	0.000	1.679	-0.364
Cl7	-1.454	-0.839	-0.364
Cl8	1.454	-0.839	-0.364

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5107	1.0946	1.0946	1.0946	2.7138	2.7138	2.7138
C2	1.5107		2.1378	2.1378	2.1378	1.7903	1.7903	1.7903
H3	1.0946	2.1378		1.7901	1.7901	3.6840	2.8924	2.8924
H4	1.0946	2.1378	1.7901		1.7901	2.8924	3.6840	2.8924
H5	1.0946	2.1378	1.7901	1.7901		2.8924	2.8924	3.6840
Cl6	2.7138	1.7903	3.6840	2.8924	2.8924		2.9080	2.9080
Cl7	2.7138	1.7903	2.8924	3.6840	2.8924	2.9080		2.9080
Cl8	2.7138	1.7903	2.8924	2.8924	3.6840	2.9080	2.9080

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.312	C1	C2	Cl7	110.312
C1	C2	Cl8	110.312	C2	C1	H3	109.238
C2	C1	H4	109.238	C2	C1	H5	109.238
H3	C1	H4	109.703	H3	C1	H5	109.703
H4	C1	H5	109.703	Cl6	C2	Cl7	108.618
Cl6	C2	Cl8	108.618	Cl7	C2	Cl8	108.618

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

using model chemistry: mPW1PW91/aug-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	1.054
2	C	-1.164
3	H	-0.046
4	H	-0.046
5	H	-0.046
6	Cl	0.083
7	Cl	0.083
8	Cl	0.083

<r²>	217.557
(<r²>)^1/2	14.750

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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