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	hartrees
Energy at 0K	-7793.638306
Energy at 298.15K	-7793.650037
HF Energy	-7793.638306
Nuclear repulsion energy	969.707803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3099	2956	2.13
2	A₁	1479	1411	19.45
3	A₁	1120	1068	12.87
4	A₁	406	388	9.54
5	A₁	218	208	0.14
6	A₂	322	307	0.00
7	E	3200	3052	1.94
7	E	3200	3052	1.95
8	E	1521	1450	6.72
8	E	1521	1450	6.72
9	E	1137	1085	66.56
9	E	1137	1085	66.45
10	E	626	597	108.03
10	E	626	597	107.90
11	E	281	268	1.33
11	E	281	268	1.33
12	E	148	141	0.11
12	E	148	141	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.467
C2	0.000	0.000	1.967
Br3	0.000	1.854	-0.206
Br4	1.605	-0.927	-0.206
Br5	-1.605	-0.927	-0.206
H6	0.000	-1.025	2.339
H7	0.888	0.513	2.339
H8	-0.888	0.513	2.339

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5009	1.9717	1.9717	1.9717	2.1350	2.1350	2.1350
C2	1.5009		2.8564	2.8564	2.8564	1.0907	1.0907	1.0907
Br3	1.9717	2.8564		3.2104	3.2104	3.8426	3.0106	3.0106
Br4	1.9717	2.8564	3.2104		3.2104	3.0106	3.0106	3.8426
Br5	1.9717	2.8564	3.2104	3.2104		3.0106	3.8426	3.0106
H6	2.1350	1.0907	3.8426	3.0106	3.0106		1.7761	1.7761
H7	2.1350	1.0907	3.0106	3.0106	3.8426	1.7761		1.7761
H8	2.1350	1.0907	3.0106	3.8426	3.0106	1.7761	1.7761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.926	C1	C2	H7	109.926
C1	C2	H8	109.926	C2	C1	Br3	109.940
C2	C1	Br4	109.940	C2	C1	Br5	109.940
Br3	C1	Br4	108.998	Br3	C1	Br5	108.998
Br4	C1	Br5	108.998	H6	C2	H7	109.013
H6	C2	H8	109.013	H7	C2	H8	109.013

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	-0.777
2	C	-0.371
3	Br	0.171
4	Br	0.171
5	Br	0.171
6	H	0.212
7	H	0.212
8	H	0.212

	x	y	z
x	9.894	0.000	0.000
y	0.000	9.894	0.001
z	0.000	0.001	6.354

<r²>	450.762
(<r²>)^1/2	21.231

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)