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	hartrees
Energy at 0K	-1458.585696
Energy at 298.15K	-1458.589148
Nuclear repulsion energy	353.130757

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2985	2980	2.19
2	A₁	1350	1348	8.51
3	A₁	1030	1028	22.34
4	A₁	492	491	10.48
5	A₁	325	324	0.58
6	A₂	279	278	0.00
7	E	3072	3066	3.27
7	E	3072	3066	3.26
8	E	1413	1410	2.62
8	E	1413	1410	2.62
9	E	1047	1045	50.45
9	E	1047	1045	50.40
10	E	618	617	139.75
10	E	618	617	139.69
11	E	329	329	3.97
11	E	329	329	3.97
12	E	225	225	0.03
12	E	225	225	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.796
C2	0.000	0.000	0.270
H3	0.000	-1.041	2.161
H4	0.901	0.520	2.161
H5	-0.901	0.520	2.161
Cl6	0.000	1.718	-0.370
Cl7	-1.487	-0.859	-0.370
Cl8	1.487	-0.859	-0.370

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5264	1.1027	1.1027	1.1027	2.7643	2.7643	2.7643
C2	1.5264		2.1586	2.1586	2.1586	1.8328	1.8328	1.8328
H3	1.1027	2.1586		1.8024	1.8024	3.7433	2.9412	2.9412
H4	1.1027	2.1586	1.8024		1.8024	2.9412	3.7433	2.9412
H5	1.1027	2.1586	1.8024	1.8024		2.9412	2.9412	3.7433
Cl6	2.7643	1.8328	3.7433	2.9412	2.9412		2.9748	2.9748
Cl7	2.7643	1.8328	2.9412	3.7433	2.9412	2.9748		2.9748
Cl8	2.7643	1.8328	2.9412	2.9412	3.7433	2.9748	2.9748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.426	C1	C2	Cl7	110.426
C1	C2	Cl8	110.426	C2	C1	H3	109.321
C2	C1	H4	109.321	C2	C1	H5	109.321
H3	C1	H4	109.621	H3	C1	H5	109.621
H4	C1	H5	109.621	Cl6	C2	Cl7	108.500
Cl6	C2	Cl8	108.500	Cl7	C2	Cl8	108.500

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

using model chemistry: BLYP/aug-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	1.447
2	C	-0.790
3	H	-0.234
4	H	-0.234
5	H	-0.234
6	Cl	0.015
7	Cl	0.015
8	Cl	0.015

	x	y	z
x	11.351	0.000	0.000
y	0.000	11.352	-0.001
z	0.000	-0.001	9.797

<r²>	226.082
(<r²>)^1/2	15.036

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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