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	hartrees
Energy at 0K	-7799.391923
Energy at 298.15K	-7799.403697
HF Energy	-7799.391923
Nuclear repulsion energy	978.099031

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3069	2944	1.76
2	A₁	1410	1353	10.29
3	A₁	1080	1036	8.73
4	A₁	419	402	5.50
5	A₁	220	212	0.02
6	A₂	324	311	0.00
7	E	3161	3033	1.95
7	E	3161	3033	1.95
8	E	1469	1409	3.59
8	E	1469	1409	3.59
9	E	1091	1046	59.41
9	E	1091	1046	59.39
10	E	634	608	96.46
10	E	634	608	96.43
11	E	282	270	2.23
11	E	282	270	2.23
12	E	152	145	0.00
12	E	152	145	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.454
C2	0.000	0.000	1.963
Br3	0.000	1.836	-0.205
Br4	1.590	-0.918	-0.205
Br5	-1.590	-0.918	-0.205
H6	0.000	-1.028	2.331
H7	0.890	0.514	2.331
H8	-0.890	0.514	2.331

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5095	1.9506	1.9506	1.9506	2.1399	2.1399	2.1399
C2	1.5095		2.8411	2.8411	2.8411	1.0916	1.0916	1.0916
Br3	1.9506	2.8411		3.1802	3.1802	3.8250	2.9947	2.9947
Br4	1.9506	2.8411	3.1802		3.1802	2.9947	2.9947	3.8250
Br5	1.9506	2.8411	3.1802	3.1802		2.9947	3.8250	2.9947
H6	2.1399	1.0916	3.8250	2.9947	2.9947		1.7806	1.7806
H7	2.1399	1.0916	2.9947	2.9947	3.8250	1.7806		1.7806
H8	2.1399	1.0916	2.9947	3.8250	2.9947	1.7806	1.7806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.659	C1	C2	H7	109.659
C1	C2	H8	109.659	C2	C1	Br3	109.732
C2	C1	Br4	109.732	C2	C1	Br5	109.732
Br3	C1	Br4	109.210	Br3	C1	Br5	109.210
Br4	C1	Br5	109.210	H6	C2	H7	109.283
H6	C2	H8	109.283	H7	C2	H8	109.283

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

using model chemistry: PBE1PBE/6-311G**

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	-0.494
2	C	-0.258
3	Br	0.081
4	Br	0.081
5	Br	0.081
6	H	0.169
7	H	0.169
8	H	0.169

<r²>	443.615
(<r²>)^1/2	21.062

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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