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	hartrees
Energy at 0K	-1458.500569
Energy at 298.15K	-1458.504045
HF Energy	-1458.500569
Nuclear repulsion energy	353.155822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3003	2979	2.50
2	A₁	1400	1389	5.46
3	A₁	1032	1024	27.43
4	A₁	491	487	14.85
5	A₁	329	327	1.19
6	A₂	304	301	0.00
7	E	3083	3058	4.27
7	E	3083	3058	4.28
8	E	1471	1459	2.55
8	E	1471	1459	2.55
9	E	1082	1073	57.92
9	E	1082	1073	57.93
10	E	626	621	161.87
10	E	626	621	161.87
11	E	332	329	3.74
11	E	332	329	3.74
12	E	228	226	0.05
12	E	228	226	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.774
C2	0.000	0.000	0.238
H3	0.000	-1.012	2.133
H4	0.876	0.506	2.133
H5	-0.876	0.506	2.133
Cl6	0.000	1.696	-0.362
Cl7	-1.469	-0.848	-0.362
Cl8	1.469	-0.848	-0.362

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5357	1.0735	1.0735	1.0735	2.7273	2.7273	2.7273
C2	1.5357		2.1479	2.1479	2.1479	1.7991	1.7991	1.7991
H3	1.0735	2.1479		1.7523	1.7523	3.6819	2.8997	2.8997
H4	1.0735	2.1479	1.7523		1.7523	2.8997	3.6819	2.8997
H5	1.0735	2.1479	1.7523	1.7523		2.8997	2.8997	3.6819
Cl6	2.7273	1.7991	3.6819	2.8997	2.8997		2.9377	2.9377
Cl7	2.7273	1.7991	2.8997	3.6819	2.8997	2.9377		2.9377
Cl8	2.7273	1.7991	2.8997	2.8997	3.6819	2.9377	2.9377

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.482	C1	C2	Cl7	109.482
C1	C2	Cl8	109.482	C2	C1	H3	109.538
C2	C1	H4	109.538	C2	C1	H5	109.538
H3	C1	H4	109.404	H3	C1	H5	109.404
H4	C1	H5	109.404	Cl6	C2	Cl7	109.460
Cl6	C2	Cl8	109.460	Cl7	C2	Cl8	109.460

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

using model chemistry: BLYP/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	-0.380
2	C	-0.239
3	H	0.183
4	H	0.183
5	H	0.183
6	Cl	0.024
7	Cl	0.024
8	Cl	0.024

<r²>	225.612
(<r²>)^1/2	15.020

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

using model chemistry: BLYP/6-31G*

States and conformations

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