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	hartrees
Energy at 0K	-7800.724727
Energy at 298.15K	-7800.736381
HF Energy	-7800.724727
Nuclear repulsion energy	970.132702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3049	2947	2.48
2	A₁	1416	1368	6.53
3	A₁	1043	1008	8.98
4	A₁	405	392	4.62
5	A₁	213	205	0.00
6	A₂	305	295	0.00
7	E	3127	3023	2.81
7	E	3127	3023	2.81
8	E	1478	1429	3.00
8	E	1478	1429	3.00
9	E	1090	1053	50.10
9	E	1090	1053	50.08
10	E	597	577	93.26
10	E	597	577	93.22
11	E	276	267	2.96
11	E	276	267	2.96
12	E	146	142	0.00
12	E	146	142	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.465
C2	0.000	0.000	1.978
Br3	0.000	1.851	-0.207
Br4	1.603	-0.926	-0.207
Br5	-1.603	-0.926	-0.207
H6	0.000	-1.025	2.345
H7	0.888	0.512	2.345
H8	-0.888	0.512	2.345

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5132	1.9694	1.9694	1.9694	2.1411	2.1411	2.1411
C2	1.5132		2.8635	2.8635	2.8635	1.0886	1.0886	1.0886
Br3	1.9694	2.8635		3.2068	3.2068	3.8448	3.0148	3.0148
Br4	1.9694	2.8635	3.2068		3.2068	3.0148	3.0148	3.8448
Br5	1.9694	2.8635	3.2068	3.2068		3.0148	3.8448	3.0148
H6	2.1411	1.0886	3.8448	3.0148	3.0148		1.7753	1.7753
H7	2.1411	1.0886	3.0148	3.0148	3.8448	1.7753		1.7753
H8	2.1411	1.0886	3.0148	3.8448	3.0148	1.7753	1.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.683	C1	C2	H7	109.683
C1	C2	H8	109.683	C2	C1	Br3	109.929
C2	C1	Br4	109.929	C2	C1	Br5	109.929
Br3	C1	Br4	109.009	Br3	C1	Br5	109.009
Br4	C1	Br5	109.009	H6	C2	H7	109.259
H6	C2	H8	109.259	H7	C2	H8	109.259

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

using model chemistry: B3LYP/cc-pVTZ

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	-0.097
2	C	-0.243
3	Br	-0.016
4	Br	-0.016
5	Br	-0.016
6	H	0.129
7	H	0.129
8	H	0.129

<r²>	450.515
(<r²>)^1/2	21.225

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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