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	hartrees
Energy at 0K	-7793.056142
Energy at 298.15K	-7793.067855
HF Energy	-7793.056142
Nuclear repulsion energy	977.975741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3080	2946	2.52
2	A₁	1433	1371	9.93
3	A₁	1080	1033	8.31
4	A₁	416	398	6.07
5	A₁	221	212	0.05
6	A₂	313	300	0.00
7	E	3172	3034	2.20
7	E	3172	3034	2.20
8	E	1500	1436	3.91
8	E	1500	1436	3.91
9	E	1098	1051	52.33
9	E	1098	1051	52.31
10	E	620	593	93.20
10	E	620	593	93.24
11	E	279	267	2.21
11	E	279	267	2.21
12	E	155	148	0.01
12	E	155	148	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.465
C2	0.000	0.000	1.977
Br3	0.000	1.834	-0.207
Br4	1.588	-0.917	-0.207
Br5	-1.588	-0.917	-0.207
H6	0.000	-1.030	2.346
H7	0.892	0.515	2.346
H8	-0.892	0.515	2.346

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5124	1.9528	1.9528	1.9528	2.1445	2.1445	2.1445
C2	1.5124		2.8515	2.8515	2.8515	1.0937	1.0937	1.0937
Br3	1.9528	2.8515		3.1762	3.1762	3.8358	3.0082	3.0082
Br4	1.9528	2.8515	3.1762		3.1762	3.0082	3.0082	3.8358
Br5	1.9528	2.8515	3.1762	3.1762		3.0082	3.8358	3.0082
H6	2.1445	1.0937	3.8358	3.0082	3.0082		1.7834	1.7834
H7	2.1445	1.0937	3.0082	3.0082	3.8358	1.7834		1.7834
H8	2.1445	1.0937	3.0082	3.8358	3.0082	1.7834	1.7834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.703	C1	C2	H7	109.703
C1	C2	H8	109.703	C2	C1	Br3	110.102
C2	C1	Br4	110.102	C2	C1	Br5	110.102
Br3	C1	Br4	108.833	Br3	C1	Br5	108.833
Br4	C1	Br5	108.833	H6	C2	H7	109.238
H6	C2	H8	109.238	H7	C2	H8	109.238

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

using model chemistry: B3PW91/6-31G*

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	-0.099
2	C	-0.490
3	Br	-0.019
4	Br	-0.019
5	Br	-0.019
6	H	0.216
7	H	0.216
8	H	0.216

<r²>	442.812
(<r²>)^1/2	21.043

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

using model chemistry: B3PW91/6-31G*

States and conformations

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