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	hartrees
Energy at 0K	-7791.811404
Energy at 298.15K	-7791.822973
HF Energy	-7791.811404
Nuclear repulsion energy	970.864377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3005	2962	2.05
2	A₁	1383	1364	10.44
3	A₁	1049	1034	11.77
4	A₁	403	398	6.53
5	A₁	213	210	0.03
6	A₂	304	299	0.00
7	E	3095	3050	2.27
7	E	3095	3050	2.27
8	E	1455	1434	3.50
8	E	1455	1434	3.50
9	E	1061	1046	53.07
9	E	1061	1046	53.06
10	E	581	572	104.48
10	E	581	572	104.51
11	E	271	267	2.84
11	E	271	267	2.85
12	E	149	147	0.00
12	E	149	147	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.470
C2	0.000	0.000	1.987
Br3	0.000	1.848	-0.208
Br4	1.600	-0.924	-0.208
Br5	-1.600	-0.924	-0.208
H6	0.000	-1.037	2.358
H7	0.898	0.519	2.358
H8	-0.898	0.519	2.358

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5170	1.9682	1.9682	1.9682	2.1541	2.1541	2.1541
C2	1.5170		2.8693	2.8693	2.8693	1.1016	1.1016	1.1016
Br3	1.9682	2.8693		3.2003	3.2003	3.8611	3.0262	3.0262
Br4	1.9682	2.8693	3.2003		3.2003	3.0262	3.0262	3.8611
Br5	1.9682	2.8693	3.2003	3.2003		3.0262	3.8611	3.0262
H6	2.1541	1.1016	3.8611	3.0262	3.0262		1.7968	1.7968
H7	2.1541	1.1016	3.0262	3.0262	3.8611	1.7968		1.7968
H8	2.1541	1.1016	3.0262	3.8611	3.0262	1.7968	1.7968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.670	C1	C2	H7	109.670
C1	C2	H8	109.670	C2	C1	Br3	110.156
C2	C1	Br4	110.156	C2	C1	Br5	110.156
Br3	C1	Br4	108.778	Br3	C1	Br5	108.778
Br4	C1	Br5	108.778	H6	C2	H7	109.272
H6	C2	H8	109.272	H7	C2	H8	109.272

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

using model chemistry: PBEPBE/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	-0.095
2	C	-0.465
3	Br	-0.018
4	Br	-0.018
5	Br	-0.018
6	H	0.205
7	H	0.205
8	H	0.205

<r²>	448.761
(<r²>)^1/2	21.184

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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