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	hartrees
Energy at 0K	-7799.654770
Energy at 298.15K	-7799.666517
HF Energy	-7799.654770
Nuclear repulsion energy	981.683984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3063	2944	1.81
2	A₁	1403	1348	9.70
3	A₁	1075	1034	7.70
4	A₁	419	403	4.42
5	A₁	220	211	0.03
6	A₂	308	296	0.00
7	E	3154	3031	1.89
7	E	3154	3031	1.89
8	E	1467	1410	3.48
8	E	1467	1410	3.48
9	E	1086	1043	51.39
9	E	1086	1043	51.37
10	E	638	613	82.13
10	E	638	613	82.09
11	E	278	268	1.95
11	E	278	268	1.95
12	E	150	144	0.01
12	E	150	144	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.456
C2	0.000	0.000	1.963
Br3	0.000	1.828	-0.205
Br4	1.583	-0.914	-0.205
Br5	-1.583	-0.914	-0.205
H6	0.000	-1.027	2.328
H7	0.890	0.514	2.328
H8	-0.890	0.514	2.328

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5075	1.9438	1.9438	1.9438	2.1356	2.1356	2.1356
C2	1.5075		2.8358	2.8358	2.8358	1.0900	1.0900	1.0900
Br3	1.9438	2.8358		3.1666	3.1666	3.8167	2.9889	2.9889
Br4	1.9438	2.8358	3.1666		3.1666	2.9889	2.9889	3.8167
Br5	1.9438	2.8358	3.1666	3.1666		2.9889	3.8167	2.9889
H6	2.1356	1.0900	3.8167	2.9889	2.9889		1.7791	1.7791
H7	2.1356	1.0900	2.9889	2.9889	3.8167	1.7791		1.7791
H8	2.1356	1.0900	2.9889	3.8167	2.9889	1.7791	1.7791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.555	C1	C2	H7	109.555
C1	C2	H8	109.555	C2	C1	Br3	109.856
C2	C1	Br4	109.856	C2	C1	Br5	109.856
Br3	C1	Br4	109.084	Br3	C1	Br5	109.084
Br4	C1	Br5	109.084	H6	C2	H7	109.388
H6	C2	H8	109.388	H7	C2	H8	109.388

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

using model chemistry: PBE1PBE/cc-pVTZ

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	-0.125
2	C	-0.253
3	Br	-0.009
4	Br	-0.009
5	Br	-0.009
6	H	0.135
7	H	0.135
8	H	0.135

<r²>	440.543
(<r²>)^1/2	20.989

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

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