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	hartrees
Energy at 0K	-7799.134726
Energy at 298.15K	-7799.146278
HF Energy	-7799.134726
Nuclear repulsion energy	966.358551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2985	2968	1.85
2	A₁	1327	1319	8.31
3	A₁	1044	1038	16.08
4	A₁	402	399	6.80
5	A₁	209	208	0.02
6	A₂	301	299	0.00
7	E	3086	3068	1.40
7	E	3086	3068	1.40
8	E	1389	1381	2.80
8	E	1389	1381	2.80
9	E	1030	1024	57.57
9	E	1030	1024	57.57
10	E	578	575	111.06
10	E	578	575	111.06
11	E	269	268	3.28
11	E	269	268	3.28
12	E	143	142	0.00
12	E	143	142	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.467
C2	0.000	0.000	1.985
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		1.5182	1.9769	1.9769	1.9769	2.1576	2.1576	2.1576
C2	1.5182		2.8742	2.8742	2.8742	1.1072	1.1072	1.1072
Br3	1.9769	2.8742		3.2185	3.2185	3.8715	3.0285	3.0285
Br4	1.9769	2.8742	3.2185		3.2185	3.0285	3.0285	3.8715
Br5	1.9769	2.8742	3.2185	3.2185		3.0285	3.8715	3.0285
H6	2.1576	1.1072	3.8715	3.0285	3.0285		1.8074	1.8074
H7	2.1576	1.1072	3.0285	3.0285	3.8715	1.8074		1.8074
H8	2.1576	1.1072	3.0285	3.8715	3.0285	1.8074	1.8074

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.535	C1	C2	H7	109.535
C1	C2	H8	109.535	C2	C1	Br3	109.953
C2	C1	Br4	109.953	C2	C1	Br5	109.953
Br3	C1	Br4	108.986	Br3	C1	Br5	108.986
Br4	C1	Br5	108.986	H6	C2	H7	109.407
H6	C2	H8	109.407	H7	C2	H8	109.407

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

using model chemistry: PBEPBEultrafine/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	-0.438
2	C	0.084
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>	452.899
(<r²>)^1/2	21.281

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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