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	hartrees
Energy at 0K	-7762.916759
Energy at 298.15K	-7762.928336
HF Energy	-7762.916759
Nuclear repulsion energy	944.725844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2998	2981	3.32
2	A₁	1431	1423	9.71
3	A₁	1001	996	17.53
4	A₁	386	384	7.46
5	A₁	203	202	0.02
6	A₂	305	303	0.00
7	E	3071	3054	4.56
7	E	3071	3054	4.56
8	E	1504	1496	2.51
8	E	1504	1496	2.51
9	E	1100	1094	64.31
9	E	1100	1094	64.31
10	E	594	590	125.36
10	E	593	590	125.39
11	E	277	275	2.26
11	E	277	275	2.26
12	E	140	139	0.00
12	E	140	139	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.459
C2	0.000	0.000	1.989
Br3	0.000	1.909	-0.207
Br4	1.653	-0.954	-0.207
Br5	-1.653	-0.954	-0.207
H6	0.000	-1.037	2.358
H7	0.898	0.518	2.358
H8	-0.898	0.518	2.358

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5295	2.0218	2.0218	2.0218	2.1631	2.1631	2.1631
C2	1.5295		2.9097	2.9097	2.9097	1.1003	1.1003	1.1003
Br3	2.0218	2.9097		3.3060	3.3060	3.9058	3.0528	3.0528
Br4	2.0218	2.9097	3.3060		3.3060	3.0528	3.0528	3.9058
Br5	2.0218	2.9097	3.3060	3.3060		3.0528	3.9058	3.0528
H6	2.1631	1.1003	3.9058	3.0528	3.0528		1.7954	1.7954
H7	2.1631	1.1003	3.0528	3.0528	3.9058	1.7954		1.7954
H8	2.1631	1.1003	3.0528	3.9058	3.0528	1.7954	1.7954

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.596	C1	C2	H7	109.596
C1	C2	H8	109.596	C2	C1	Br3	109.253
C2	C1	Br4	109.253	C2	C1	Br5	109.253
Br3	C1	Br4	109.689	Br3	C1	Br5	109.689
Br4	C1	Br5	109.689	H6	C2	H7	109.346
H6	C2	H8	109.346	H7	C2	H8	109.346

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

using model chemistry: BLYP/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	-0.644
2	C	-0.466
3	Br	0.147
4	Br	0.147
5	Br	0.147
6	H	0.222
7	H	0.222
8	H	0.222

<r²>	473.046
(<r²>)^1/2	21.750

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

using model chemistry: BLYP/3-21G

States and conformations

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