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	hartrees
Energy at 0K	-7791.980981
Energy at 298.15K	-7791.992729
HF Energy	-7791.980981
Nuclear repulsion energy	981.074450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3083	2942	2.11
2	A₁	1414	1349	10.83
3	A₁	1088	1038	7.70
4	A₁	420	401	5.96
5	A₁	224	214	0.06
6	A₂	309	295	0.00
7	E	3183	3038	1.67
7	E	3183	3038	1.67
8	E	1482	1414	3.80
8	E	1482	1414	3.79
9	E	1091	1041	52.55
9	E	1091	1041	52.53
10	E	632	603	88.37
10	E	632	603	88.33
11	E	280	267	1.97
11	E	280	267	1.97
12	E	156	149	0.02
12	E	156	149	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.462
C2	0.000	0.000	1.971
Br3	0.000	1.828	-0.206
Br4	1.583	-0.914	-0.206
Br5	-1.583	-0.914	-0.206
H6	0.000	-1.029	2.337
H7	0.892	0.515	2.337
H8	-0.892	0.515	2.337

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5098	1.9460	1.9460	1.9460	2.1394	2.1394	2.1394
C2	1.5098		2.8428	2.8428	2.8428	1.0924	1.0924	1.0924
Br3	1.9460	2.8428		3.1662	3.1662	3.8250	2.9975	2.9975
Br4	1.9460	2.8428	3.1662		3.1662	2.9975	2.9975	3.8250
Br5	1.9460	2.8428	3.1662	3.1662		2.9975	3.8250	2.9975
H6	2.1394	1.0924	3.8250	2.9975	2.9975		1.7830	1.7830
H7	2.1394	1.0924	2.9975	2.9975	3.8250	1.7830		1.7830
H8	2.1394	1.0924	2.9975	3.8250	2.9975	1.7830	1.7830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.554	C1	C2	H7	109.554
C1	C2	H8	109.554	C2	C1	Br3	110.054
C2	C1	Br4	110.054	C2	C1	Br5	110.054
Br3	C1	Br4	108.882	Br3	C1	Br5	108.882
Br4	C1	Br5	108.882	H6	C2	H7	109.388
H6	C2	H8	109.388	H7	C2	H8	109.388

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

using model chemistry: HSEh1PBE/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	-0.118
2	C	-0.353
3	Br	-0.018
4	Br	-0.018
5	Br	-0.018
6	H	0.175
7	H	0.175
8	H	0.175

	x	y	z
x	11.443	0.000	0.000
y	0.000	11.443	-0.000
z	0.000	-0.000	8.773

<r²>	440.365
(<r²>)^1/2	20.985

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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