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	hartrees
Energy at 0K	-7791.815430
Energy at 298.15K	-7791.826987
HF Energy	-7791.815430
Nuclear repulsion energy	970.983702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3001	2960	1.85
2	A₁	1362	1343	10.40
3	A₁	1046	1032	12.09
4	A₁	402	396	6.58
5	A₁	213	210	0.04
6	A₂	295	291	0.00
7	E	3096	3054	1.91
7	E	3096	3054	1.91
8	E	1435	1415	3.22
8	E	1435	1415	3.22
9	E	1049	1034	53.79
9	E	1049	1034	53.78
10	E	579	572	103.27
10	E	579	571	103.30
11	E	268	265	2.82
11	E	268	265	2.82
12	E	148	146	0.00
12	E	148	146	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.471
C2	0.000	0.000	1.987
Br3	0.000	1.848	-0.208
Br4	1.600	-0.924	-0.208
Br5	-1.600	-0.924	-0.208
H6	0.000	-1.037	2.356
H7	0.898	0.518	2.356
H8	-0.898	0.518	2.356

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5162	1.9682	1.9682	1.9682	2.1514	2.1514	2.1514
C2	1.5162		2.8687	2.8687	2.8687	1.1004	1.1004	1.1004
Br3	1.9682	2.8687		3.2001	3.2001	3.8588	3.0240	3.0240
Br4	1.9682	2.8687	3.2001		3.2001	3.0240	3.0240	3.8588
Br5	1.9682	2.8687	3.2001	3.2001		3.0240	3.8588	3.0240
H6	2.1514	1.1004	3.8588	3.0240	3.0240		1.7955	1.7955
H7	2.1514	1.1004	3.0240	3.0240	3.8588	1.7955		1.7955
H8	2.1514	1.1004	3.0240	3.8588	3.0240	1.7955	1.7955

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.595	C1	C2	H7	109.595
C1	C2	H8	109.595	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	109.347
H6	C2	H8	109.347	H7	C2	H8	109.347

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

using model chemistry: PBEPBE/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	-0.110
2	C	-0.331
3	Br	-0.019
4	Br	-0.019
5	Br	-0.019
6	H	0.166
7	H	0.166
8	H	0.166

<r²>	448.659
(<r²>)^1/2	21.182

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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