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	hartrees
Energy at 0K	-7791.792964
Energy at 298.15K	-7791.804616
HF Energy	-7791.792964
Nuclear repulsion energy	987.715988

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2975	2943	0.23
2	A₁	1333	1318	22.92
3	A₁	1082	1070	10.23
4	A₁	415	411	4.79
5	A₁	216	214	0.04
6	A₂	302	299	0.00
7	E	3068	3035	0.29
7	E	3068	3035	0.29
8	E	1387	1372	4.51
8	E	1387	1372	4.51
9	E	1034	1023	54.37
9	E	1034	1023	54.35
10	E	610	603	90.41
10	E	610	603	90.38
11	E	275	272	2.22
11	E	275	272	2.22
12	E	145	144	0.01
12	E	145	144	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.453
C2	0.000	0.000	1.942
Br3	0.000	1.818	-0.203
Br4	1.574	-0.909	-0.203
Br5	-1.574	-0.909	-0.203
H6	0.000	-1.035	2.312
H7	0.896	0.517	2.312
H8	-0.896	0.517	2.312

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.4891	1.9323	1.9323	1.9323	2.1272	2.1272	2.1272
C2	1.4891		2.8116	2.8116	2.8116	1.0988	1.0988	1.0988
Br3	1.9323	2.8116		3.1481	3.1481	3.8025	2.9694	2.9694
Br4	1.9323	2.8116	3.1481		3.1481	2.9694	2.9694	3.8025
Br5	1.9323	2.8116	3.1481	3.1481		2.9694	3.8025	2.9694
H6	2.1272	1.0988	3.8025	2.9694	2.9694		1.7923	1.7923
H7	2.1272	1.0988	2.9694	2.9694	3.8025	1.7923		1.7923
H8	2.1272	1.0988	2.9694	3.8025	2.9694	1.7923	1.7923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.651	C1	C2	H7	109.651
C1	C2	H8	109.651	C2	C1	Br3	109.849
C2	C1	Br4	109.849	C2	C1	Br5	109.849
Br3	C1	Br4	109.091	Br3	C1	Br5	109.091
Br4	C1	Br5	109.091	H6	C2	H7	109.291
H6	C2	H8	109.291	H7	C2	H8	109.291

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

using model chemistry: LSDA/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	-0.251
2	C	-0.305
3	Br	0.033
4	Br	0.033
5	Br	0.033
6	H	0.152
7	H	0.152
8	H	0.152

<r²>	435.762
(<r²>)^1/2	20.875

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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