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	hartrees
Energy at 0K	-7800.423930
Energy at 298.15K	-7800.435386
HF Energy	-7800.423930
Nuclear repulsion energy	953.395028

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2973	2977	2.94
2	A₁	1343	1345	3.81
3	A₁	1011	1013	16.74
4	A₁	388	388	7.03
5	A₁	201	201	0.00
6	A₂	298	298	0.00
7	E	3059	3064	3.16
7	E	3059	3064	3.15
8	E	1403	1405	1.99
8	E	1403	1405	1.99
9	E	1039	1040	54.24
9	E	1039	1040	54.24
10	E	548	548	117.91
10	E	548	548	117.91
11	E	265	265	4.57
11	E	265	265	4.57
12	E	139	139	0.04
12	E	139	139	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.476
C2	0.000	0.000	2.003
Br3	0.000	1.885	-0.209
Br4	1.633	-0.943	-0.209
Br5	-1.633	-0.943	-0.209
H6	0.000	-1.043	2.374
H7	0.903	0.521	2.374
H8	-0.903	0.521	2.374

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5273	2.0059	2.0059	2.0059	2.1661	2.1661	2.1661
C2	1.5273		2.9067	2.9067	2.9067	1.1069	1.1069	1.1069
Br3	2.0059	2.9067		3.2653	3.2653	3.9049	3.0579	3.0579
Br4	2.0059	2.9067	3.2653		3.2653	3.0579	3.0579	3.9049
Br5	2.0059	2.9067	3.2653	3.2653		3.0579	3.9049	3.0579
H6	2.1661	1.1069	3.9049	3.0579	3.0579		1.8061	1.8061
H7	2.1661	1.1069	3.0579	3.0579	3.9049	1.8061		1.8061
H8	2.1661	1.1069	3.0579	3.9049	3.0579	1.8061	1.8061

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.596	C1	C2	H7	109.596
C1	C2	H8	109.596	C2	C1	Br3	109.973
C2	C1	Br4	109.973	C2	C1	Br5	109.973
Br3	C1	Br4	108.965	Br3	C1	Br5	108.965
Br4	C1	Br5	108.965	H6	C2	H7	109.346
H6	C2	H8	109.346	H7	C2	H8	109.346

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

using model chemistry: BLYP/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	-0.347
2	C	0.144
3	Br	0.022
4	Br	0.022
5	Br	0.022
6	H	0.045
7	H	0.045
8	H	0.045

<r²>	464.445
(<r²>)^1/2	21.551

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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