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	hartrees
Energy at 0K	-7804.552315
Energy at 298.15K	-7804.563842
HF Energy	-7804.552315
Nuclear repulsion energy	965.997830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3000	2958	3.53
2	A₁	1379	1360	6.12
3	A₁	1021	1007	12.79
4	A₁	394	388	5.39
5	A₁	206	203	0.00
6	A₂	301	297	0.00
7	E	3085	3042	4.03
7	E	3085	3042	4.03
8	E	1446	1426	2.33
8	E	1446	1426	2.33
9	E	1061	1046	51.73
9	E	1061	1046	51.70
10	E	555	547	111.24
10	E	555	547	111.16
11	E	269	266	4.60
11	E	269	266	4.60
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	1.980
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	2.345
H7	0.892	0.515	2.345
H8	-0.892	0.515	2.345

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5139	1.9784	1.9784	1.9784	2.1424	2.1424	2.1424
C2	1.5139		2.8711	2.8711	2.8711	1.0926	1.0926	1.0926
Br3	1.9784	2.8711		3.2223	3.2223	3.8554	3.0192	3.0192
Br4	1.9784	2.8711	3.2223		3.2223	3.0192	3.0192	3.8554
Br5	1.9784	2.8711	3.2223	3.2223		3.0192	3.8554	3.0192
H6	2.1424	1.0926	3.8554	3.0192	3.0192		1.7839	1.7839
H7	2.1424	1.0926	3.0192	3.0192	3.8554	1.7839		1.7839
H8	2.1424	1.0926	3.0192	3.8554	3.0192	1.7839	1.7839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.485	C1	C2	H7	109.485
C1	C2	H8	109.485	C2	C1	Br3	109.485
C2	C1	Br4	109.485	C2	C1	Br5	109.485
Br3	C1	Br4	109.458	Br3	C1	Br5	109.458
Br4	C1	Br5	109.458	H6	C2	H7	109.458
H6	C2	H8	109.458	H7	C2	H8	109.458

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

using model chemistry: B97D3/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	-0.128
2	C	-0.204
3	Br	-0.009
4	Br	-0.009
5	Br	-0.009
6	H	0.120
7	H	0.120
8	H	0.120

<r²>	453.748
(<r²>)^1/2	21.301

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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