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	hartrees
Energy at 0K	-1457.998250
Energy at 298.15K	-1458.001859
Nuclear repulsion energy	357.364786

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2996	2969	1.16
2	A₁	1367	1355	11.87
3	A₁	1057	1047	26.73
4	A₁	509	504	13.09
5	A₁	339	336	0.76
6	A₂	310	307	0.00
7	E	3083	3055	2.41
7	E	3083	3055	2.41
8	E	1424	1411	2.73
8	E	1424	1411	2.73
9	E	1062	1052	67.70
9	E	1062	1052	67.69
10	E	653	647	160.11
10	E	653	647	160.15
11	E	338	335	3.68
11	E	338	335	3.68
12	E	237	234	0.01
12	E	237	234	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.770
C2	0.000	0.000	0.255
H3	0.000	-1.035	2.138
H4	0.896	0.517	2.138
H5	-0.896	0.517	2.138
Cl6	0.000	1.698	-0.364
Cl7	-1.471	-0.849	-0.364
Cl8	1.471	-0.849	-0.364

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5151	1.0984	1.0984	1.0984	2.7269	2.7269	2.7269
C2	1.5151		2.1490	2.1490	2.1490	1.8073	1.8073	1.8073
H3	1.0984	2.1490		1.7922	1.7922	3.7052	2.9081	2.9081
H4	1.0984	2.1490	1.7922		1.7922	2.9081	3.7052	2.9081
H5	1.0984	2.1490	1.7922	1.7922		2.9081	2.9081	3.7052
Cl6	2.7269	1.8073	3.7052	2.9081	2.9081		2.9414	2.9414
Cl7	2.7269	1.8073	2.9081	3.7052	2.9081	2.9414		2.9414
Cl8	2.7269	1.8073	2.9081	2.9081	3.7052	2.9414	2.9414

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.010	C1	C2	Cl7	110.010
C1	C2	Cl8	110.010	C2	C1	H3	109.593
C2	C1	H4	109.593	C2	C1	H5	109.593
H3	C1	H4	109.349	H3	C1	H5	109.349
H4	C1	H5	109.349	Cl6	C2	Cl7	108.927
Cl6	C2	Cl8	108.927	Cl7	C2	Cl8	108.927

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

using model chemistry: PBEPBE/6-311G**

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	-0.229
2	C	-0.454
3	H	0.172
4	H	0.172
5	H	0.172
6	Cl	0.056
7	Cl	0.056
8	Cl	0.056

	x	y	z
x	9.007	0.000	0.000
y	0.000	9.007	-0.000
z	0.000	-0.000	7.205

<r²>	221.570
(<r²>)^1/2	14.885

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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