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	hartrees
Energy at 0K	-53.197430
Energy at 298.15K	-53.208995
HF Energy	-53.197430
Nuclear repulsion energy	85.742810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3016	2939	6.44
2	A₁	1441	1404	8.89
3	A₁	1045	1018	11.88
4	A₁	382	372	9.03
5	A₁	203	198	0.00
6	A₂	302	294	0.00
7	E	3120	3040	6.53
7	E	3120	3040	6.52
8	E	1492	1454	3.76
8	E	1492	1454	3.76
9	E	1105	1077	77.42
9	E	1105	1077	77.40
10	E	579	564	135.13
10	E	579	564	135.09
11	E	267	260	2.99
11	E	267	260	2.99
12	E	141	137	0.00
12	E	141	137	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.477
C2	0.000	0.000	2.015
Br3	0.000	1.910	-0.211
Br4	1.654	-0.955	-0.211
Br5	-1.654	-0.955	-0.211
H6	0.000	-1.030	2.385
H7	0.892	0.515	2.385
H8	-0.892	0.515	2.385

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5374	2.0302	2.0302	2.0302	2.1681	2.1681	2.1681
C2	1.5374		2.9327	2.9327	2.9327	1.0949	1.0949	1.0949
Br3	2.0302	2.9327		3.3084	3.3084	3.9221	3.0787	3.0787
Br4	2.0302	2.9327	3.3084		3.3084	3.0787	3.0787	3.9221
Br5	2.0302	2.9327	3.3084	3.3084		3.0787	3.9221	3.0787
H6	2.1681	1.0949	3.9221	3.0787	3.0787		1.7848	1.7848
H7	2.1681	1.0949	3.0787	3.0787	3.9221	1.7848		1.7848
H8	2.1681	1.0949	3.0787	3.9221	3.0787	1.7848	1.7848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.757	C1	C2	H7	109.757
C1	C2	H8	109.757	C2	C1	Br3	109.807
C2	C1	Br4	109.807	C2	C1	Br5	109.807
Br3	C1	Br4	109.134	Br3	C1	Br5	109.134
Br4	C1	Br5	109.134	H6	C2	H7	109.184
H6	C2	H8	109.184	H7	C2	H8	109.184

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

using model chemistry: B3LYP/CEP-121G

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	-0.689
2	C	-0.402
3	Br	0.164
4	Br	0.164
5	Br	0.164
6	H	0.199
7	H	0.199
8	H	0.199

	x	y	z
x	11.372	0.000	0.000
y	0.000	11.373	-0.000
z	0.000	-0.000	7.466

<r²>	150.569
(<r²>)^1/2	12.271

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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