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	hartrees
Energy at 0K	-7799.134739
Energy at 298.15K	-7799.146290
HF Energy	-7799.134739
Nuclear repulsion energy	966.221014

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2986	2968	1.83
2	A₁	1327	1319	8.32
3	A₁	1044	1038	16.10
4	A₁	401	398	6.84
5	A₁	209	208	0.01
6	A₂	301	300	0.00
7	E	3086	3068	1.40
7	E	3086	3068	1.40
8	E	1390	1382	2.77
8	E	1390	1382	2.77
9	E	1030	1024	57.45
9	E	1030	1024	57.44
10	E	577	573	111.23
10	E	577	573	111.25
11	E	269	268	3.44
11	E	269	268	3.44
12	E	143	143	0.01
12	E	143	143	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.467
C2	0.000	0.000	1.986
Br3	0.000	1.858	-0.207
Br4	1.609	-0.929	-0.207
Br5	-1.609	-0.929	-0.207
H6	0.000	-1.043	2.356
H7	0.904	0.522	2.356
H8	-0.904	0.522	2.356

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5181	1.9772	1.9772	1.9772	2.1574	2.1574	2.1574
C2	1.5181		2.8746	2.8746	2.8746	1.1072	1.1072	1.1072
Br3	1.9772	2.8746		3.2190	3.2190	3.8718	3.0287	3.0287
Br4	1.9772	2.8746	3.2190		3.2190	3.0287	3.0287	3.8718
Br5	1.9772	2.8746	3.2190	3.2190		3.0287	3.8718	3.0287
H6	2.1574	1.1072	3.8718	3.0287	3.0287		1.8074	1.8074
H7	2.1574	1.1072	3.0287	3.0287	3.8718	1.8074		1.8074
H8	2.1574	1.1072	3.0287	3.8718	3.0287	1.8074	1.8074

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.530	C1	C2	H7	109.530
C1	C2	H8	109.530	C2	C1	Br3	109.959
C2	C1	Br4	109.959	C2	C1	Br5	109.959
Br3	C1	Br4	108.979	Br3	C1	Br5	108.979
Br4	C1	Br5	108.979	H6	C2	H7	109.412
H6	C2	H8	109.412	H7	C2	H8	109.412

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.437
2	C	0.085
3	Br	0.046
4	Br	0.046
5	Br	0.046
6	H	0.071
7	H	0.071
8	H	0.071

<r²>	453.015
(<r²>)^1/2	21.284

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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