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	hartrees
Energy at 0K	-7800.961850
Energy at 298.15K	-7800.973605
HF Energy	-7800.961850
Nuclear repulsion energy	978.238485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3074	2946	1.84
2	A₁	1389	1331	10.06
3	A₁	1084	1038	7.11
4	A₁	421	404	4.44
5	A₁	220	211	0.02
6	A₂	311	298	0.00
7	E	3176	3044	1.87
7	E	3176	3044	1.87
8	E	1451	1391	3.54
8	E	1451	1391	3.54
9	E	1074	1029	52.15
9	E	1074	1029	52.10
10	E	633	606	85.00
10	E	633	606	85.11
11	E	281	269	2.26
11	E	281	269	2.26
12	E	151	145	0.01
12	E	151	145	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.463
C2	0.000	0.000	1.975
Br3	0.000	1.834	-0.206
Br4	1.588	-0.917	-0.206
Br5	-1.588	-0.917	-0.206
H6	0.000	-1.033	2.340
H7	0.894	0.516	2.340
H8	-0.894	0.516	2.340

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5118	1.9520	1.9520	1.9520	2.1420	2.1420	2.1420
C2	1.5118		2.8495	2.8495	2.8495	1.0953	1.0953	1.0953
Br3	1.9520	2.8495		3.1760	3.1760	3.8338	3.0028	3.0028
Br4	1.9520	2.8495	3.1760		3.1760	3.0028	3.0028	3.8338
Br5	1.9520	2.8495	3.1760	3.1760		3.0028	3.8338	3.0028
H6	2.1420	1.0953	3.8338	3.0028	3.0028		1.7888	1.7888
H7	2.1420	1.0953	3.0028	3.0028	3.8338	1.7888		1.7888
H8	2.1420	1.0953	3.0028	3.8338	3.0028	1.7888	1.7888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.455	C1	C2	H7	109.455
C1	C2	H8	109.455	C2	C1	Br3	110.054
C2	C1	Br4	110.054	C2	C1	Br5	110.054
Br3	C1	Br4	108.882	Br3	C1	Br5	108.882
Br4	C1	Br5	108.882	H6	C2	H7	109.487
H6	C2	H8	109.487	H7	C2	H8	109.487

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

using model chemistry: mPW1PW91/aug-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	-1.498
2	C	0.952
3	Br	0.258
4	Br	0.258
5	Br	0.258
6	H	-0.076
7	H	-0.076
8	H	-0.076

	x	y	z
x	14.151	0.000	0.000
y	0.000	14.154	-0.001
z	0.000	-0.001	11.508

<r²>	443.311
(<r²>)^1/2	21.055

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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