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	hartrees
Energy at 0K	-7761.641659
Energy at 298.15K	-7761.653339
HF Energy	-7761.641659
Nuclear repulsion energy	955.408239

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3002	2975	2.04
2	A₁	1422	1409	17.93
3	A₁	1040	1031	18.29
4	A₁	398	394	7.57
5	A₁	211	209	0.04
6	A₂	316	313	0.00
7	E	3088	3060	2.68
7	E	3088	3060	2.68
8	E	1490	1476	3.49
8	E	1490	1476	3.49
9	E	1096	1086	69.32
9	E	1096	1086	69.32
10	E	620	615	120.97
10	E	620	615	120.99
11	E	282	280	1.69
11	E	282	280	1.70
12	E	145	143	0.02
12	E	145	143	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.451
C2	0.000	0.000	1.970
Br3	0.000	1.887	-0.205
Br4	1.634	-0.943	-0.205
Br5	-1.634	-0.943	-0.205
H6	0.000	-1.039	2.339
H7	0.899	0.519	2.339
H8	-0.899	0.519	2.339

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5195	1.9972	1.9972	1.9972	2.1556	2.1556	2.1556
C2	1.5195		2.8793	2.8793	2.8793	1.1023	1.1023	1.1023
Br3	1.9972	2.8793		3.2676	3.2676	3.8770	3.0254	3.0254
Br4	1.9972	2.8793	3.2676		3.2676	3.0254	3.0254	3.8770
Br5	1.9972	2.8793	3.2676	3.2676		3.0254	3.8770	3.0254
H6	2.1556	1.1023	3.8770	3.0254	3.0254		1.7989	1.7989
H7	2.1556	1.1023	3.0254	3.0254	3.8770	1.7989		1.7989
H8	2.1556	1.1023	3.0254	3.8770	3.0254	1.7989	1.7989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.579	C1	C2	H7	109.579
C1	C2	H8	109.579	C2	C1	Br3	109.165
C2	C1	Br4	109.165	C2	C1	Br5	109.165
Br3	C1	Br4	109.776	Br3	C1	Br5	109.776
Br4	C1	Br5	109.776	H6	C2	H7	109.363
H6	C2	H8	109.363	H7	C2	H8	109.363

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

using model chemistry: PBEPBE/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
1	C	-0.741
2	C	-0.533
3	Br	0.175
4	Br	0.175
5	Br	0.175
6	H	0.250
7	H	0.250
8	H	0.250

<r²>	463.383
(<r²>)^1/2	21.526

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

using model chemistry: PBEPBE/3-21G

States and conformations

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