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	hartrees
Energy at 0K	-1457.961172
Energy at 298.15K	-1457.964739
Nuclear repulsion energy	356.749268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2994	2977	1.48
2	A₁	1333	1325	10.39
3	A₁	1065	1059	31.01
4	A₁	511	508	13.50
5	A₁	336	334	1.29
6	A₂	296	294	0.00
7	E	3096	3078	1.63
7	E	3096	3078	1.63
8	E	1395	1387	2.65
8	E	1395	1387	2.65
9	E	1044	1038	62.54
9	E	1044	1038	62.53
10	E	661	657	144.60
10	E	661	657	144.61
11	E	335	333	2.58
11	E	335	333	2.58
12	E	232	231	0.11
12	E	232	231	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.777
C2	0.000	0.000	0.258
H3	0.000	-1.044	2.144
H4	0.904	0.522	2.144
H5	-0.904	0.522	2.144
Cl6	0.000	1.699	-0.366
Cl7	-1.472	-0.850	-0.366
Cl8	1.472	-0.850	-0.366

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5183	1.1065	1.1065	1.1065	2.7345	2.7345	2.7345
C2	1.5183		2.1552	2.1552	2.1552	1.8104	1.8104	1.8104
H3	1.1065	2.1552		1.8078	1.8078	3.7179	2.9157	2.9157
H4	1.1065	2.1552	1.8078		1.8078	2.9157	3.7179	2.9157
H5	1.1065	2.1552	1.8078	1.8078		2.9157	2.9157	3.7179
Cl6	2.7345	1.8104	3.7179	2.9157	2.9157		2.9436	2.9436
Cl7	2.7345	1.8104	2.9157	3.7179	2.9157	2.9436		2.9436
Cl8	2.7345	1.8104	2.9157	2.9157	3.7179	2.9436	2.9436

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.158	C1	C2	Cl7	110.158
C1	C2	Cl8	110.158	C2	C1	H3	109.387
C2	C1	H4	109.387	C2	C1	H5	109.387
H3	C1	H4	109.555	H3	C1	H5	109.555
H4	C1	H5	109.555	Cl6	C2	Cl7	108.776
Cl6	C2	Cl8	108.776	Cl7	C2	Cl8	108.776

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.091
2	C	-0.357
3	H	0.070
4	H	0.070
5	H	0.070
6	Cl	0.018
7	Cl	0.018
8	Cl	0.018

<r²>	221.274
(<r²>)^1/2	14.875

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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