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	hartrees
Energy at 0K	-117.474051
Energy at 298.15K	-117.485588
HF Energy	-117.474051
Nuclear repulsion energy	115.445809

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3065	2946	4.02
2	A₁	1450	1393	14.57
3	A₁	1060	1019	15.29
4	A₁	381	366	7.45
5	A₁	205	197	0.01
6	A₂	314	302	0.00
7	E	3169	3046	5.59
7	E	3169	3046	5.60
8	E	1497	1438	7.42
8	E	1497	1438	7.42
9	E	1112	1069	85.00
9	E	1112	1069	85.00
10	E	564	542	105.75
10	E	564	542	105.77
11	E	272	261	3.96
11	E	272	261	3.96
12	E	143	137	0.00
12	E	143	137	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.481
C2	0.000	0.000	2.009
Br3	0.000	1.915	-0.210
Br4	1.659	-0.958	-0.210
Br5	-1.659	-0.958	-0.210
H6	0.000	-1.029	2.384
H7	0.891	0.515	2.384
H8	-0.891	0.515	2.384

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5276	2.0364	2.0364	2.0364	2.1629	2.1629	2.1629
C2	1.5276		2.9314	2.9314	2.9314	1.0952	1.0952	1.0952
Br3	2.0364	2.9314		3.3175	3.3175	3.9241	3.0799	3.0799
Br4	2.0364	2.9314	3.3175		3.3175	3.0799	3.0799	3.9241
Br5	2.0364	2.9314	3.3175	3.3175		3.0799	3.9241	3.0799
H6	2.1629	1.0952	3.9241	3.0799	3.0799		1.7824	1.7824
H7	2.1629	1.0952	3.0799	3.0799	3.9241	1.7824		1.7824
H8	2.1629	1.0952	3.0799	3.9241	3.0799	1.7824	1.7824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.017	C1	C2	H7	110.017
C1	C2	H8	110.017	C2	C1	Br3	109.853
C2	C1	Br4	109.853	C2	C1	Br5	109.853
Br3	C1	Br4	109.086	Br3	C1	Br5	109.086
Br4	C1	Br5	109.086	H6	C2	H7	108.920
H6	C2	H8	108.920	H7	C2	H8	108.920

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

using model chemistry: B3LYP/LANL2DZ

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	-0.457
2	C	-0.483
3	Br	0.068
4	Br	0.068
5	Br	0.068
6	H	0.245
7	H	0.245
8	H	0.245

<r²>	159.695
(<r²>)^1/2	12.637

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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