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	hartrees
Energy at 0K	-1451.384298
Energy at 298.15K	-1451.387906
Nuclear repulsion energy	350.502151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3083	2964	0.00
2	A₁	1472	1415	24.99
3	A₁	1095	1053	34.30
4	A₁	493	473	16.11
5	A₁	323	310	2.18
6	A₂	311	299	0.00
7	E	3171	3048	0.09
7	E	3171	3048	0.09
8	E	1531	1471	5.79
8	E	1531	1471	5.79
9	E	1142	1098	79.82
9	E	1142	1098	79.82
10	E	681	654	146.98
10	E	681	654	146.98
11	E	338	325	1.08
11	E	338	325	1.08
12	E	228	219	0.56
12	E	228	219	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.781
C2	0.000	0.000	0.279
H3	0.000	-1.032	2.146
H4	0.893	0.516	2.146
H5	-0.893	0.516	2.146
Cl6	0.000	1.739	-0.369
Cl7	-1.506	-0.869	-0.369
Cl8	1.506	-0.869	-0.369

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5023	1.0941	1.0941	1.0941	2.7652	2.7652	2.7652
C2	1.5023		2.1328	2.1328	2.1328	1.8556	1.8556	1.8556
H3	1.0941	2.1328		1.7869	1.7869	3.7414	2.9353	2.9353
H4	1.0941	2.1328	1.7869		1.7869	2.9353	3.7414	2.9353
H5	1.0941	2.1328	1.7869	1.7869		2.9353	2.9353	3.7414
Cl6	2.7652	1.8556	3.7414	2.9353	2.9353		3.0118	3.0118
Cl7	2.7652	1.8556	2.9353	3.7414	2.9353	3.0118		3.0118
Cl8	2.7652	1.8556	2.9353	2.9353	3.7414	3.0118	3.0118

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.430	C1	C2	Cl7	110.430
C1	C2	Cl8	110.430	C2	C1	H3	109.451
C2	C1	H4	109.451	C2	C1	H5	109.451
H3	C1	H4	109.492	H3	C1	H5	109.492
H4	C1	H5	109.492	Cl6	C2	Cl7	108.495
Cl6	C2	Cl8	108.495	Cl7	C2	Cl8	108.495

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

using model chemistry: B3PW91/3-21G

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	-0.566
2	C	-0.659
3	H	0.275
4	H	0.275
5	H	0.275
6	Cl	0.133
7	Cl	0.133
8	Cl	0.133

<r²>	229.391
(<r²>)^1/2	15.146

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

using model chemistry: B3PW91/3-21G

States and conformations

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