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	hartrees
Energy at 0K	-7762.989743
Energy at 298.15K	-7763.001484
HF Energy	-7762.989743
Nuclear repulsion energy	955.617550

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3075	2967	2.59
2	A₁	1475	1423	13.29
3	A₁	1044	1008	12.98
4	A₁	402	388	7.03
5	A₁	213	206	0.04
6	A₂	317	306	0.00
7	E	3152	3042	2.82
7	E	3152	3042	2.82
8	E	1540	1486	3.52
8	E	1540	1486	3.52
9	E	1137	1097	64.93
9	E	1137	1097	64.93
10	E	637	615	104.52
10	E	637	615	104.55
11	E	287	277	1.53
11	E	287	277	1.53
12	E	147	142	0.04
12	E	147	142	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.454
C2	0.000	0.000	1.972
Br3	0.000	1.886	-0.205
Br4	1.633	-0.943	-0.205
Br5	-1.633	-0.943	-0.205
H6	0.000	-1.029	2.340
H7	0.892	0.515	2.340
H8	-0.892	0.515	2.340

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5188	1.9977	1.9977	1.9977	2.1492	2.1492	2.1492
C2	1.5188		2.8809	2.8809	2.8809	1.0932	1.0932	1.0932
Br3	1.9977	2.8809		3.2665	3.2665	3.8703	3.0258	3.0258
Br4	1.9977	2.8809	3.2665		3.2665	3.0258	3.0258	3.8703
Br5	1.9977	2.8809	3.2665	3.2665		3.0258	3.8703	3.0258
H6	2.1492	1.0932	3.8703	3.0258	3.0258		1.7830	1.7830
H7	2.1492	1.0932	3.0258	3.0258	3.8703	1.7830		1.7830
H8	2.1492	1.0932	3.0258	3.8703	3.0258	1.7830	1.7830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.663	C1	C2	H7	109.663
C1	C2	H8	109.663	C2	C1	Br3	109.261
C2	C1	Br4	109.261	C2	C1	Br5	109.261
Br3	C1	Br4	109.681	Br3	C1	Br5	109.681
Br4	C1	Br5	109.681	H6	C2	H7	109.279
H6	C2	H8	109.279	H7	C2	H8	109.279

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

using model chemistry: B3LYP/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	-0.708
2	C	-0.496
3	Br	0.166
4	Br	0.166
5	Br	0.166
6	H	0.236
7	H	0.236
8	H	0.236

<r²>	463.243
(<r²>)^1/2	21.523

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

using model chemistry: B3LYP/3-21G

States and conformations

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