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	hartrees
Energy at 0K	-7793.365730
Energy at 298.15K	-7793.377679
HF Energy	-7793.365730
Nuclear repulsion energy	984.248650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3079	2932	1.89
2	A₁	1422	1354	10.28
3	A₁	1094	1042	4.58
4	A₁	436	415	5.05
5	A₁	234	223	0.03
6	A₂	352	336	0.00
7	E	3176	3024	1.04
7	E	3175	3024	1.07
8	E	1492	1421	4.67
8	E	1492	1421	4.58
9	E	1107	1054	48.55
9	E	1107	1054	48.84
10	E	673	641	79.26
10	E	673	641	80.30
11	E	298	284	1.68
11	E	298	284	1.66
12	E	164	156	0.03
12	E	164	156	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.456
C2	0.000	0.000	1.970
Br3	0.000	1.822	-0.205
Br4	1.578	-0.911	-0.205
Br5	-1.578	-0.911	-0.205
H6	0.000	-1.031	2.330
H7	0.893	0.515	2.330
H8	-0.893	0.515	2.330

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5136	1.9380	1.9380	1.9380	2.1390	2.1390	2.1390
C2	1.5136		2.8370	2.8370	2.8370	1.0921	1.0921	1.0921
Br3	1.9380	2.8370		3.1554	3.1554	3.8165	2.9886	2.9886
Br4	1.9380	2.8370	3.1554		3.1554	2.9886	2.9886	3.8165
Br5	1.9380	2.8370	3.1554	3.1554		2.9886	3.8165	2.9886
H6	2.1390	1.0921	3.8165	2.9886	2.9886		1.7855	1.7855
H7	2.1390	1.0921	2.9886	2.9886	3.8165	1.7855		1.7855
H8	2.1390	1.0921	2.9886	3.8165	2.9886	1.7855	1.7855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.277	C1	C2	H7	109.277
C1	C2	H8	109.277	C2	C1	Br3	109.948
C2	C1	Br4	109.948	C2	C1	Br5	109.948
Br3	C1	Br4	108.990	Br3	C1	Br5	108.990
Br4	C1	Br5	108.990	H6	C2	H7	109.665
H6	C2	H8	109.665	H7	C2	H8	109.665

All results from a given calculation for CH₃CBr₃ (1,1,1-tribromoethane)

using model chemistry: M06-2X/6-31+G**

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	-0.561
2	C	-0.287
3	Br	0.079
4	Br	0.079
5	Br	0.079
6	H	0.204
7	H	0.204
8	H	0.204

	x	y	z
x	12.764	0.000	0.000
y	0.000	12.771	-0.001
z	0.000	-0.001	10.076

<r²>	438.846
(<r²>)^1/2	20.949

All results from a given calculation for CH3CBr3 (1,1,1-tribromoethane)

using model chemistry: M06-2X/6-31+G**

States and conformations

All results from a given calculation for CH₃CBr₃ (1,1,1-tribromoethane)