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	hartrees
Energy at 0K	-1458.080494
Energy at 298.15K	-1458.084276
HF Energy	-1458.080494
Nuclear repulsion energy	360.774260

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3089	2949	2.13
2	A₁	1422	1358	13.95
3	A₁	1103	1053	19.68
4	A₁	537	513	11.43
5	A₁	355	339	1.44
6	A₂	319	305	0.00
7	E	3189	3045	1.76
7	E	3189	3045	1.77
8	E	1481	1414	4.49
8	E	1481	1414	4.49
9	E	1109	1059	64.78
9	E	1109	1059	64.81
10	E	722	689	132.78
10	E	722	689	132.85
11	E	352	336	1.53
11	E	352	336	1.53
12	E	245	234	0.26
12	E	245	234	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.760
C2	0.000	0.000	0.247
H3	0.000	-1.030	2.124
H4	0.892	0.515	2.124
H5	-0.892	0.515	2.124
Cl6	0.000	1.680	-0.361
Cl7	-1.455	-0.840	-0.361
Cl8	1.455	-0.840	-0.361

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5128	1.0921	1.0921	1.0921	2.7062	2.7062	2.7062
C2	1.5128		2.1409	2.1409	2.1409	1.7871	1.7871	1.7871
H3	1.0921	2.1409		1.7832	1.7832	3.6772	2.8864	2.8864
H4	1.0921	2.1409	1.7832		1.7832	2.8864	3.6772	2.8864
H5	1.0921	2.1409	1.7832	1.7832		2.8864	2.8864	3.6772
Cl6	2.7062	1.7871	3.6772	2.8864	2.8864		2.9105	2.9105
Cl7	2.7062	1.7871	2.8864	3.6772	2.8864	2.9105		2.9105
Cl8	2.7062	1.7871	2.8864	2.8864	3.6772	2.9105	2.9105

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.904	C1	C2	Cl7	109.904
C1	C2	Cl8	109.904	C2	C1	H3	109.486
C2	C1	H4	109.486	C2	C1	H5	109.486
H3	C1	H4	109.456	H3	C1	H5	109.456
H4	C1	H5	109.456	Cl6	C2	Cl7	109.035
Cl6	C2	Cl8	109.035	Cl7	C2	Cl8	109.035

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

using model chemistry: HSEh1PBE/6-31+G**

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	-0.601
2	C	-0.120
3	H	0.211
4	H	0.211
5	H	0.211
6	Cl	0.030
7	Cl	0.030
8	Cl	0.030

	x	y	z
x	9.390	0.000	0.000
y	0.000	9.389	-0.000
z	0.000	-0.000	7.855

<r²>	217.651
(<r²>)^1/2	14.753

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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