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	hartrees
Energy at 0K	-1456.033772
Energy at 298.15K	-1456.037820
Nuclear repulsion energy	363.383135

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3195	2903	4.85
2	A₁	1547	1406	4.26
3	A₁	1160	1054	8.90
4	A₁	567	515	9.52
5	A₁	376	342	1.27
6	A₂	327	297	0.00
7	E	3277	2978	6.36
7	E	3277	2978	6.36
8	E	1604	1457	3.56
8	E	1604	1457	3.56
9	E	1206	1095	55.58
9	E	1206	1095	55.58
10	E	811	737	109.08
10	E	811	737	109.08
11	E	372	338	1.11
11	E	372	338	1.11
12	E	264	240	0.30
12	E	264	240	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.762
C2	0.000	0.000	0.246
H3	0.000	-1.019	2.120
H4	0.882	0.509	2.120
H5	-0.882	0.509	2.120
Cl6	0.000	1.665	-0.361
Cl7	-1.442	-0.832	-0.361
Cl8	1.442	-0.832	-0.361

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5161	1.0800	1.0800	1.0800	2.6983	2.6983	2.6983
C2	1.5161		2.1331	2.1331	2.1331	1.7722	1.7722	1.7722
H3	1.0800	2.1331		1.7649	1.7649	3.6551	2.8758	2.8758
H4	1.0800	2.1331	1.7649		1.7649	2.8758	3.6551	2.8758
H5	1.0800	2.1331	1.7649	1.7649		2.8758	2.8758	3.6551
Cl6	2.6983	1.7722	3.6551	2.8758	2.8758		2.8837	2.8837
Cl7	2.6983	1.7722	2.8758	3.6551	2.8758	2.8837		2.8837
Cl8	2.6983	1.7722	2.8758	2.8758	3.6551	2.8837	2.8837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.039	C1	C2	Cl7	110.039
C1	C2	Cl8	110.039	C2	C1	H3	109.352
C2	C1	H4	109.352	C2	C1	H5	109.352
H3	C1	H4	109.591	H3	C1	H5	109.591
H4	C1	H5	109.590	Cl6	C2	Cl7	108.898
Cl6	C2	Cl8	108.898	Cl7	C2	Cl8	108.898

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

using model chemistry: HF/6-311+G(3df,2p)

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	0.039
2	C	0.519
3	H	0.161
4	H	0.161
5	H	0.161
6	Cl	-0.347
7	Cl	-0.347
8	Cl	-0.347

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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