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	hartrees
Energy at 0K	-1458.016332
Energy at 298.15K	-1458.020107
HF Energy	-1457.797386
Nuclear repulsion energy	359.478607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3112	2954	2.17
2	A₁	1462	1388	8.01
3	A₁	1105	1048	18.26
4	A₁	531	504	12.20
5	A₁	354	336	1.70
6	A₂	320	304	0.00
7	E	3204	3042	2.83
7	E	3204	3042	2.84
8	E	1528	1451	3.55
8	E	1528	1451	3.55
9	E	1137	1079	59.42
9	E	1137	1079	59.43
10	E	726	689	130.92
10	E	726	689	130.93
11	E	352	334	1.19
11	E	352	334	1.19
12	E	246	234	0.24
12	E	246	234	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.766
C2	0.000	0.000	0.248
H3	0.000	-1.029	2.129
H4	0.891	0.514	2.129
H5	-0.891	0.514	2.129
Cl6	0.000	1.687	-0.362
Cl7	-1.461	-0.844	-0.362
Cl8	1.461	-0.844	-0.362

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5181	1.0908	1.0908	1.0908	2.7157	2.7157	2.7157
C2	1.5181		2.1438	2.1438	2.1438	1.7940	1.7940	1.7940
H3	1.0908	2.1438		1.7817	1.7817	3.6852	2.8938	2.8938
H4	1.0908	2.1438	1.7817		1.7817	2.8938	3.6852	2.8938
H5	1.0908	2.1438	1.7817	1.7817		2.8938	2.8938	3.6852
Cl6	2.7157	1.7940	3.6852	2.8938	2.8938		2.9222	2.9222
Cl7	2.7157	1.7940	2.8938	3.6852	2.8938	2.9222		2.9222
Cl8	2.7157	1.7940	2.8938	2.8938	3.6852	2.9222	2.9222

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.878	C1	C2	Cl7	109.878
C1	C2	Cl8	109.878	C2	C1	H3	109.431
C2	C1	H4	109.431	C2	C1	H5	109.431
H3	C1	H4	109.512	H3	C1	H5	109.512
H4	C1	H5	109.512	Cl6	C2	Cl7	109.062
Cl6	C2	Cl8	109.062	Cl7	C2	Cl8	109.062

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

using model chemistry: B2PLYP/6-31G*

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	-0.442
2	C	-0.272
3	H	0.205
4	H	0.205
5	H	0.205
6	Cl	0.033
7	Cl	0.033
8	Cl	0.033

<r²>	218.973
(<r²>)^1/2	14.798

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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