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	hartrees
Energy at 0K	-7794.113467
Energy at 298.15K	-7794.125303
HF Energy	-7794.113467
Nuclear repulsion energy	986.778702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3086	2952	2.73
2	A₁	1418	1356	11.71
3	A₁	1091	1044	5.95
4	A₁	424	406	5.12
5	A₁	224	214	0.06
6	A₂	355	340	0.00
7	E	3185	3047	1.62
7	E	3185	3047	1.64
8	E	1488	1423	4.73
8	E	1488	1423	4.73
9	E	1096	1048	50.83
9	E	1096	1048	50.63
10	E	642	614	86.96
10	E	642	614	86.62
11	E	286	274	1.49
11	E	286	274	1.49
12	E	155	149	0.03
12	E	155	149	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.461
C2	0.000	0.000	1.968
Br3	0.000	1.816	-0.205
Br4	1.573	-0.908	-0.205
Br5	-1.573	-0.908	-0.205
H6	0.000	-1.028	2.332
H7	0.890	0.514	2.332
H8	-0.890	0.514	2.332

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5065	1.9347	1.9347	1.9347	2.1341	2.1341	2.1341
C2	1.5065		2.8323	2.8323	2.8323	1.0903	1.0903	1.0903
Br3	1.9347	2.8323		3.1456	3.1456	3.8111	2.9875	2.9875
Br4	1.9347	2.8323	3.1456		3.1456	2.9875	2.9875	3.8111
Br5	1.9347	2.8323	3.1456	3.1456		2.9875	3.8111	2.9875
H6	2.1341	1.0903	3.8111	2.9875	2.9875		1.7802	1.7802
H7	2.1341	1.0903	2.9875	2.9875	3.8111	1.7802		1.7802
H8	2.1341	1.0903	2.9875	3.8111	2.9875	1.7802	1.7802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.490	C1	C2	H7	109.490
C1	C2	H8	109.490	C2	C1	Br3	110.161
C2	C1	Br4	110.161	C2	C1	Br5	110.161
Br3	C1	Br4	108.773	Br3	C1	Br5	108.773
Br4	C1	Br5	108.773	H6	C2	H7	109.452
H6	C2	H8	109.452	H7	C2	H8	109.452

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

using model chemistry: B1B95/6-31+G**

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	-0.413
2	C	-0.330
3	Br	0.045
4	Br	0.045
5	Br	0.045
6	H	0.202
7	H	0.202
8	H	0.202

<r²>	436.223
(<r²>)^1/2	20.886

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

using model chemistry: B1B95/6-31+G**

States and conformations

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