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	hartrees
Energy at 0K	-7794.719171
Energy at 298.15K	-7794.731200
HF Energy	-7794.719171
Nuclear repulsion energy	978.969511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3200	2907	6.46
2	A₁	1549	1408	1.00
3	A₁	1123	1021	2.26
4	A₁	442	402	5.23
5	A₁	234	213	0.04
6	A₂	337	306	0.00
7	E	3283	2983	5.20
7	E	3283	2983	5.20
8	E	1603	1457	2.90
8	E	1603	1457	2.90
9	E	1200	1090	55.78
9	E	1200	1090	55.78
10	E	716	651	84.33
10	E	716	651	84.33
11	E	299	272	1.41
11	E	299	272	1.41
12	E	163	148	0.04
12	E	163	148	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.452
C2	0.000	0.000	1.970
Br3	0.000	1.834	-0.205
Br4	1.588	-0.917	-0.205
Br5	-1.588	-0.917	-0.205
H6	0.000	-1.019	2.332
H7	0.882	0.509	2.332
H8	-0.882	0.509	2.332

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5187	1.9478	1.9478	1.9478	2.1389	2.1389	2.1389
C2	1.5187		2.8451	2.8451	2.8451	1.0810	1.0810	1.0810
Br3	1.9478	2.8451		3.1762	3.1762	3.8177	2.9952	2.9952
Br4	1.9478	2.8451	3.1762		3.1762	2.9952	2.9952	3.8177
Br5	1.9478	2.8451	3.1762	3.1762		2.9952	3.8177	2.9952
H6	2.1389	1.0810	3.8177	2.9952	2.9952		1.7641	1.7641
H7	2.1389	1.0810	2.9952	2.9952	3.8177	1.7641		1.7641
H8	2.1389	1.0810	2.9952	3.8177	2.9952	1.7641	1.7641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.575	C1	C2	H7	109.575
C1	C2	H8	109.575	C2	C1	Br3	109.701
C2	C1	Br4	109.701	C2	C1	Br5	109.701
Br3	C1	Br4	109.240	Br3	C1	Br5	109.240
Br4	C1	Br5	109.240	H6	C2	H7	109.367
H6	C2	H8	109.367	H7	C2	H8	109.367

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

using model chemistry: HF/TZVP

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	0.176
2	C	-0.265
3	Br	-0.085
4	Br	-0.085
5	Br	-0.085
6	H	0.114
7	H	0.114
8	H	0.114

<r²>	443.411
(<r²>)^1/2	21.057

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

using model chemistry: HF/TZVP

States and conformations

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