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	hartrees
Energy at 0K	-7804.335004
Energy at 298.15K	-7804.346533
HF Energy	-7804.335004
Nuclear repulsion energy	966.119257

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2995	2956	3.34
2	A₁	1379	1361	7.12
3	A₁	1020	1007	11.20
4	A₁	395	390	4.89
5	A₁	206	203	0.00
6	A₂	302	298	0.00
7	E	3080	3040	3.57
7	E	3080	3040	3.57
8	E	1447	1428	2.99
8	E	1447	1428	2.98
9	E	1059	1045	49.34
9	E	1059	1045	49.28
10	E	557	550	107.02
10	E	557	550	106.85
11	E	270	266	4.45
11	E	270	266	4.45
12	E	142	140	0.03
12	E	142	140	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.466
C2	0.000	0.000	1.981
Br3	0.000	1.860	-0.207
Br4	1.611	-0.930	-0.207
Br5	-1.611	-0.930	-0.207
H6	0.000	-1.030	2.346
H7	0.892	0.515	2.346
H8	-0.892	0.515	2.346

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5149	1.9779	1.9779	1.9779	2.1434	2.1434	2.1434
C2	1.5149		2.8714	2.8714	2.8714	1.0926	1.0926	1.0926
Br3	1.9779	2.8714		3.2217	3.2217	3.8556	3.0198	3.0198
Br4	1.9779	2.8714	3.2217		3.2217	3.0198	3.0198	3.8556
Br5	1.9779	2.8714	3.2217	3.2217		3.0198	3.8556	3.0198
H6	2.1434	1.0926	3.8556	3.0198	3.0198		1.7837	1.7837
H7	2.1434	1.0926	3.0198	3.0198	3.8556	1.7837		1.7837
H8	2.1434	1.0926	3.0198	3.8556	3.0198	1.7837	1.7837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.505	C1	C2	H7	109.505
C1	C2	H8	109.505	C2	C1	Br3	109.496
C2	C1	Br4	109.496	C2	C1	Br5	109.496
Br3	C1	Br4	109.446	Br3	C1	Br5	109.446
Br4	C1	Br5	109.446	H6	C2	H7	109.437
H6	C2	H8	109.437	H7	C2	H8	109.437

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.357
2	C	-0.180
3	Br	0.020
4	Br	0.020
5	Br	0.020
6	H	0.159
7	H	0.159
8	H	0.159

<r²>	453.767
(<r²>)^1/2	21.302

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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