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	hartrees
Energy at 0K	-7793.612807
Energy at 298.15K	-7793.624319
HF Energy	-7793.612807
Nuclear repulsion energy	970.712314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2981	2964	3.02
2	A₁	1369	1361	3.88
3	A₁	1005	1000	9.45
4	A₁	395	393	5.05
5	A₁	210	209	0.01
6	A₂	293	291	0.00
7	E	3062	3046	3.96
7	E	3062	3046	3.96
8	E	1435	1427	2.11
8	E	1435	1427	2.11
9	E	1054	1048	42.09
9	E	1054	1048	42.05
10	E	561	558	93.71
10	E	561	558	93.63
11	E	268	266	2.82
11	E	268	266	2.83
12	E	145	144	0.00
12	E	145	144	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.463
C2	0.000	0.000	1.991
Br3	0.000	1.848	-0.208
Br4	1.600	-0.924	-0.208
Br5	-1.600	-0.924	-0.208
H6	0.000	-1.035	2.361
H7	0.896	0.518	2.361
H8	-0.896	0.518	2.361

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5285	1.9659	1.9659	1.9659	2.1619	2.1619	2.1619
C2	1.5285		2.8723	2.8723	2.8723	1.0991	1.0991	1.0991
Br3	1.9659	2.8723		3.2009	3.2009	3.8612	3.0281	3.0281
Br4	1.9659	2.8723	3.2009		3.2009	3.0281	3.0281	3.8612
Br5	1.9659	2.8723	3.2009	3.2009		3.0281	3.8612	3.0281
H6	2.1619	1.0991	3.8612	3.0281	3.0281		1.7929	1.7929
H7	2.1619	1.0991	3.0281	3.0281	3.8612	1.7929		1.7929
H8	2.1619	1.0991	3.0281	3.8612	3.0281	1.7929	1.7929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.643	C1	C2	H7	109.643
C1	C2	H8	109.643	C2	C1	Br3	109.935
C2	C1	Br4	109.935	C2	C1	Br5	109.935
Br3	C1	Br4	109.003	Br3	C1	Br5	109.003
Br4	C1	Br5	109.003	H6	C2	H7	109.299
H6	C2	H8	109.299	H7	C2	H8	109.299

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.269
2	C	-0.326
3	Br	0.058
4	Br	0.058
5	Br	0.058
6	H	0.140
7	H	0.140
8	H	0.140

	x	y	z
x	13.265	0.000	0.000
y	0.000	13.265	-0.000
z	0.000	-0.000	10.468

<r²>	449.210
(<r²>)^1/2	21.195

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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