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	hartrees
Energy at 0K	-116.193770
Energy at 298.15K	-116.205628
HF Energy	-116.193770
Nuclear repulsion energy	116.561810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3233	2910	13.97
2	A₁	1581	1423	5.11
3	A₁	1128	1015	2.60
4	A₁	410	369	7.16
5	A₁	223	200	0.00
6	A₂	336	302	0.00
7	E	3338	3003	8.20
7	E	3338	3003	8.20
8	E	1628	1465	7.35
8	E	1628	1465	7.35
9	E	1222	1099	79.88
9	E	1222	1099	79.88
10	E	651	586	87.77
10	E	651	586	87.77
11	E	292	263	1.90
11	E	292	263	1.90
12	E	157	141	0.05
12	E	157	141	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.469
C2	0.000	0.000	1.997
Br3	0.000	1.893	-0.209
Br4	1.640	-0.947	-0.209
Br5	-1.640	-0.947	-0.209
H6	0.000	-1.016	2.367
H7	0.880	0.508	2.367
H8	-0.880	0.508	2.367

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5281	2.0109	2.0109	2.0109	2.1526	2.1526	2.1526
C2	1.5281		2.9068	2.9068	2.9068	1.0809	1.0809	1.0809
Br3	2.0109	2.9068		3.2792	3.2792	3.8853	3.0540	3.0540
Br4	2.0109	2.9068	3.2792		3.2792	3.0540	3.0540	3.8853
Br5	2.0109	2.9068	3.2792	3.2792		3.0540	3.8853	3.0540
H6	2.1526	1.0809	3.8853	3.0540	3.0540		1.7592	1.7592
H7	2.1526	1.0809	3.0540	3.0540	3.8853	1.7592		1.7592
H8	2.1526	1.0809	3.0540	3.8853	3.0540	1.7592	1.7592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.010	C1	C2	H7	110.010
C1	C2	H8	110.010	C2	C1	Br3	109.692
C2	C1	Br4	109.692	C2	C1	Br5	109.692
Br3	C1	Br4	109.249	Br3	C1	Br5	109.249
Br4	C1	Br5	109.249	H6	C2	H7	108.927
H6	C2	H8	108.927	H7	C2	H8	108.927

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

using model chemistry: HF/LANL2DZ

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	-0.515
2	C	-0.396
3	Br	0.083
4	Br	0.083
5	Br	0.083
6	H	0.221
7	H	0.221
8	H	0.221

<r²>	158.105
(<r²>)^1/2	12.574

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

using model chemistry: HF/LANL2DZ

States and conformations

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