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	hartrees
Energy at 0K	-1449.248609
Energy at 298.15K	-1449.252179
HF Energy	-1448.915984
Nuclear repulsion energy	346.351997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3108	2966	0.22
2	A₁	1511	1443	14.08
3	A₁	1082	1033	20.96
4	A₁	471	450	12.54
5	A₁	313	299	1.66
6	A₂	310	296	0.00
7	E	3195	3050	0.35
7	E	3195	3050	0.35
8	E	1574	1503	5.31
8	E	1574	1503	5.31
9	E	1176	1122	59.26
9	E	1176	1122	59.26
10	E	683	652	103.54
10	E	683	652	103.54
11	E	334	319	0.61
11	E	334	319	0.61
12	E	224	214	0.53
12	E	224	214	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.800
C2	0.000	0.000	0.285
H3	0.000	-1.031	2.163
H4	0.893	0.516	2.163
H5	-0.893	0.516	2.163
Cl6	0.000	1.762	-0.373
Cl7	-1.526	-0.881	-0.373
Cl8	1.526	-0.881	-0.373

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5146	1.0931	1.0931	1.0931	2.7971	2.7971	2.7971
C2	1.5146		2.1418	2.1418	2.1418	1.8806	1.8806	1.8806
H3	1.0931	2.1418		1.7861	1.7861	3.7720	2.9627	2.9627
H4	1.0931	2.1418	1.7861		1.7861	2.9627	3.7720	2.9627
H5	1.0931	2.1418	1.7861	1.7861		2.9627	2.9627	3.7720
Cl6	2.7971	1.8806	3.7720	2.9627	2.9627		3.0514	3.0514
Cl7	2.7971	1.8806	2.9627	3.7720	2.9627	3.0514		3.0514
Cl8	2.7971	1.8806	2.9627	2.9627	3.7720	3.0514	3.0514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.479	C1	C2	Cl7	110.479
C1	C2	Cl8	110.479	C2	C1	H3	109.374
C2	C1	H4	109.374	C2	C1	H5	109.374
H3	C1	H4	109.568	H3	C1	H5	109.568
H4	C1	H5	109.568	Cl6	C2	Cl7	108.445
Cl6	C2	Cl8	108.445	Cl7	C2	Cl8	108.445

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

using model chemistry: MP2/3-21G

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	ESP
1	C	-0.505	-0.592
2	C	-0.506	-0.113
3	H	0.243	0.245
4	H	0.243	0.246
5	H	0.243	0.247
6	Cl	0.094	-0.011
7	Cl	0.094	-0.011
8	Cl	0.094	-0.011

	x	y	z	Total
	0.000	0.000	2.414	2.414
CHELPG
AIM
ESP	-0.003	0.011	2.448	2.448

<r²>	235.069
(<r²>)^1/2	15.332

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

using model chemistry: MP2/3-21G

States and conformations

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