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	hartrees
Energy at 0K	-7800.392450
Energy at 298.15K	-7800.404053
HF Energy	-7800.392450
Nuclear repulsion energy	974.180188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3041	2945	3.06
2	A₁	1411	1367	4.81
3	A₁	1043	1010	8.46
4	A₁	401	388	5.32
5	A₁	211	204	0.04
6	A₂	299	290	0.00
7	E	3126	3027	3.51
7	E	3126	3027	3.52
8	E	1484	1437	2.52
8	E	1484	1437	2.52
9	E	1085	1050	50.57
9	E	1085	1050	50.48
10	E	596	577	97.88
10	E	596	577	97.72
11	E	267	258	2.31
11	E	267	258	2.30
12	E	143	139	0.00
12	E	143	139	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.455
C2	0.000	0.000	1.972
Br3	0.000	1.848	-0.205
Br4	1.601	-0.924	-0.205
Br5	-1.601	-0.924	-0.205
H6	0.000	-1.028	2.334
H7	0.891	0.514	2.334
H8	-0.891	0.514	2.334

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5169	1.9627	1.9627	1.9627	2.1415	2.1415	2.1415
C2	1.5169		2.8562	2.8562	2.8562	1.0900	1.0900	1.0900
Br3	1.9627	2.8562		3.2011	3.2011	3.8369	3.0034	3.0034
Br4	1.9627	2.8562	3.2011		3.2011	3.0034	3.0034	3.8369
Br5	1.9627	2.8562	3.2011	3.2011		3.0034	3.8369	3.0034
H6	2.1415	1.0900	3.8369	3.0034	3.0034		1.7811	1.7811
H7	2.1415	1.0900	3.0034	3.0034	3.8369	1.7811		1.7811
H8	2.1415	1.0900	3.0034	3.8369	3.0034	1.7811	1.7811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.370	C1	C2	H7	109.370
C1	C2	H8	109.370	C2	C1	Br3	109.675
C2	C1	Br4	109.675	C2	C1	Br5	109.675
Br3	C1	Br4	109.267	Br3	C1	Br5	109.267
Br4	C1	Br5	109.267	H6	C2	H7	109.572
H6	C2	H8	109.572	H7	C2	H8	109.572

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

using model chemistry: TPSSh/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	-0.116
2	C	-0.164
3	Br	-0.017
4	Br	-0.017
5	Br	-0.017
6	H	0.110
7	H	0.110
8	H	0.110

<r²>	446.762
(<r²>)^1/2	21.137

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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