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	hartrees
Energy at 0K	-7763.767965
Energy at 298.15K	-7763.779796
HF Energy	-7763.767965
Nuclear repulsion energy	981.442882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3104	2942	1.23
2	A₁	1484	1407	21.97
3	A₁	1054	999	4.83
4	A₁	428	405	4.48
5	A₁	220	208	0.12
6	A₂	320	303	0.00
7	E	3192	3026	1.19
7	E	3192	3026	1.19
8	E	1550	1469	6.97
8	E	1550	1469	6.97
9	E	1157	1096	52.13
9	E	1157	1096	51.96
10	E	697	660	65.10
10	E	697	660	64.82
11	E	282	268	0.93
11	E	282	267	0.93
12	E	150	143	0.09
12	E	150	143	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.458
C2	0.000	0.000	1.982
Br3	0.000	1.826	-0.206
Br4	1.581	-0.913	-0.206
Br5	-1.581	-0.913	-0.206
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		1.5240	1.9430	1.9430	1.9430	2.1511	2.1511	2.1511
C2	1.5240		2.8499	2.8499	2.8499	1.0928	1.0928	1.0928
Br3	1.9430	2.8499		3.1629	3.1629	3.8305	3.0048	3.0048
Br4	1.9430	2.8499	3.1629		3.1629	3.0048	3.0048	3.8305
Br5	1.9430	2.8499	3.1629	3.1629		3.0048	3.8305	3.0048
H6	2.1511	1.0928	3.8305	3.0048	3.0048		1.7845	1.7845
H7	2.1511	1.0928	3.0048	3.0048	3.8305	1.7845		1.7845
H8	2.1511	1.0928	3.0048	3.8305	3.0048	1.7845	1.7845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.472	C1	C2	H7	109.472
C1	C2	H8	109.472	C2	C1	Br3	109.982
C2	C1	Br4	109.982	C2	C1	Br5	109.982
Br3	C1	Br4	108.955	Br3	C1	Br5	108.955
Br4	C1	Br5	108.955	H6	C2	H7	109.471
H6	C2	H8	109.471	H7	C2	H8	109.471

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

using model chemistry: wB97X-D/3-21G*

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	-0.262
2	C	-0.592
3	Br	0.032
4	Br	0.032
5	Br	0.032
6	H	0.253
7	H	0.253
8	H	0.253

<r²>	439.691
(<r²>)^1/2	20.969

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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