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	hartrees
Energy at 0K	-56.768393
Energy at 298.15K	-56.772382
Nuclear repulsion energy	93.793717

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3259	2927	16.05
2	A₁	1552	1394	0.38
3	A₁	1176	1056	12.89
4	A₁	563	505	13.50
5	A₁	371	333	2.31
6	A₂	325	292	0.00
7	E	3351	3010	18.86
7	E	3351	3010	18.86
8	E	1611	1446	1.84
8	E	1611	1446	1.84
9	E	1210	1087	75.71
9	E	1210	1087	75.71
10	E	831	746	139.10
10	E	831	746	139.10
11	E	365	328	0.58
11	E	365	328	0.58
12	E	260	233	0.35
12	E	260	233	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.565
C2	0.000	0.000	0.030
H3	0.000	-1.027	1.923
H4	0.889	0.514	1.923
H5	-0.889	0.514	1.923
Cl6	0.000	1.680	-0.578
Cl7	-1.455	-0.840	-0.578
Cl8	1.455	-0.840	-0.578

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5353	1.0876	1.0876	1.0876	2.7236	2.7236	2.7236
C2	1.5353		2.1537	2.1537	2.1537	1.7871	1.7871	1.7871
H3	1.0876	2.1537		1.7789	1.7789	3.6860	2.8998	2.8998
H4	1.0876	2.1537	1.7789		1.7789	2.8998	3.6860	2.8998
H5	1.0876	2.1537	1.7789	1.7789		2.8998	2.8998	3.6860
Cl6	2.7236	1.7871	3.6860	2.8998	2.8998		2.9106	2.9106
Cl7	2.7236	1.7871	2.8998	3.6860	2.8998	2.9106		2.9106
Cl8	2.7236	1.7871	2.8998	2.8998	3.6860	2.9106	2.9106

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.895	C1	C2	Cl7	109.895
C1	C2	Cl8	109.895	C2	C1	H3	109.207
C2	C1	H4	109.207	C2	C1	H5	109.207
H3	C1	H4	109.734	H3	C1	H5	109.734
H4	C1	H5	109.734	Cl6	C2	Cl7	109.045
Cl6	C2	Cl8	109.045	Cl7	C2	Cl8	109.045

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

using model chemistry: HF/CEP-31G*

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	-0.241
2	C	-0.047
3	H	0.154
4	H	0.154
5	H	0.154
6	Cl	-0.058
7	Cl	-0.058
8	Cl	-0.058

<r²>	120.757
(<r²>)^1/2	10.989

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

using model chemistry: HF/CEP-31G*

States and conformations

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