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	hartrees
Energy at 0K	-7761.897567
Energy at 298.15K	-7761.909404
HF Energy	-7761.897567
Nuclear repulsion energy	964.304054

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3089	2976	1.72
2	A₁	1476	1422	21.06
3	A₁	1081	1042	12.72
4	A₁	413	397	6.98
5	A₁	221	213	0.06
6	A₂	329	317	0.00
7	E	3177	3061	1.51
7	E	3177	3061	1.51
8	E	1535	1479	4.68
8	E	1535	1479	4.68
9	E	1140	1098	69.04
9	E	1140	1098	69.04
10	E	665	640	97.89
10	E	665	640	97.93
11	E	292	282	1.20
11	E	292	282	1.20
12	E	151	146	0.07
12	E	151	146	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.447
C2	0.000	0.000	1.956
Br3	0.000	1.868	-0.204
Br4	1.618	-0.934	-0.204
Br5	-1.618	-0.934	-0.204
H6	0.000	-1.030	2.325
H7	0.892	0.515	2.325
H8	-0.892	0.515	2.325

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5096	1.9784	1.9784	1.9784	2.1423	2.1423	2.1423
C2	1.5096		2.8560	2.8560	2.8560	1.0939	1.0939	1.0939
Br3	1.9784	2.8560		3.2360	3.2360	3.8466	3.0040	3.0040
Br4	1.9784	2.8560	3.2360		3.2360	3.0040	3.0040	3.8466
Br5	1.9784	2.8560	3.2360	3.2360		3.0040	3.8466	3.0040
H6	2.1423	1.0939	3.8466	3.0040	3.0040		1.7836	1.7836
H7	2.1423	1.0939	3.0040	3.0040	3.8466	1.7836		1.7836
H8	2.1423	1.0939	3.0040	3.8466	3.0040	1.7836	1.7836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.717	C1	C2	H7	109.717
C1	C2	H8	109.717	C2	C1	Br3	109.200
C2	C1	Br4	109.200	C2	C1	Br5	109.200
Br3	C1	Br4	109.741	Br3	C1	Br5	109.741
Br4	C1	Br5	109.741	H6	C2	H7	109.224
H6	C2	H8	109.224	H7	C2	H8	109.224

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

using model chemistry: HSEh1PBE/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	-0.792
2	C	-0.558
3	Br	0.189
4	Br	0.189
5	Br	0.189
6	H	0.261
7	H	0.261
8	H	0.261

<r²>	455.692
(<r²>)^1/2	21.347

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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