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	hartrees
Energy at 0K	-7794.052505
Energy at 298.15K	-7794.064225
HF Energy	-7794.052505
Nuclear repulsion energy	983.499543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3098	2941	2.46
2	A₁	1433	1361	9.85
3	A₁	1093	1037	7.09
4	A₁	418	397	6.15
5	A₁	222	211	0.08
6	A₂	309	293	0.00
7	E	3193	3031	2.08
7	E	3193	3031	2.09
8	E	1502	1426	3.87
8	E	1502	1426	3.86
9	E	1099	1043	51.03
9	E	1099	1043	50.85
10	E	634	602	88.72
10	E	634	602	88.40
11	E	276	262	1.59
11	E	276	262	1.59
12	E	155	147	0.02
12	E	155	147	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.460
C2	0.000	0.000	1.968
Br3	0.000	1.823	-0.205
Br4	1.579	-0.912	-0.205
Br5	-1.579	-0.912	-0.205
H6	0.000	-1.028	2.335
H7	0.890	0.514	2.335
H8	-0.890	0.514	2.335

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5081	1.9409	1.9409	1.9409	2.1377	2.1377	2.1377
C2	1.5081		2.8371	2.8371	2.8371	1.0910	1.0910	1.0910
Br3	1.9409	2.8371		3.1579	3.1579	3.8183	2.9931	2.9931
Br4	1.9409	2.8371	3.1579		3.1579	2.9931	2.9931	3.8183
Br5	1.9409	2.8371	3.1579	3.1579		2.9931	3.8183	2.9931
H6	2.1377	1.0910	3.8183	2.9931	2.9931		1.7799	1.7799
H7	2.1377	1.0910	2.9931	2.9931	3.8183	1.7799		1.7799
H8	2.1377	1.0910	2.9931	3.8183	2.9931	1.7799	1.7799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.623	C1	C2	H7	109.623
C1	C2	H8	109.623	C2	C1	Br3	110.056
C2	C1	Br4	110.056	C2	C1	Br5	110.056
Br3	C1	Br4	108.880	Br3	C1	Br5	108.880
Br4	C1	Br5	108.880	H6	C2	H7	109.319
H6	C2	H8	109.319	H7	C2	H8	109.319

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

using model chemistry: B1B95/6-31G*

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	-0.111
2	C	-0.467
3	Br	-0.017
4	Br	-0.017
5	Br	-0.017
6	H	0.210
7	H	0.210
8	H	0.210

<r²>	438.241
(<r²>)^1/2	20.934

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

using model chemistry: B1B95/6-31G*

States and conformations

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