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	hartrees
Energy at 0K	-7800.474772
Energy at 298.15K	-7800.486424
HF Energy	-7800.474772
Nuclear repulsion energy	966.153360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3051	2959	2.59
2	A₁	1386	1344	5.00
3	A₁	1057	1025	12.15
4	A₁	407	395	6.41
5	A₁	213	206	0.01
6	A₂	310	301	0.00
7	E	3144	3050	2.15
7	E	3144	3050	2.14
8	E	1445	1402	2.71
8	E	1445	1402	2.71
9	E	1075	1042	55.11
9	E	1075	1042	55.10
10	E	599	581	102.78
10	E	598	581	102.78
11	E	276	268	3.04
11	E	276	268	3.04
12	E	147	143	0.00
12	E	147	143	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.466
C2	0.000	0.000	1.985
Br3	0.000	1.859	-0.207
Br4	1.610	-0.930	-0.207
Br5	-1.610	-0.930	-0.207
H6	0.000	-1.036	2.353
H7	0.897	0.518	2.353
H8	-0.897	0.518	2.353

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5185	1.9774	1.9774	1.9774	2.1527	2.1527	2.1527
C2	1.5185		2.8744	2.8744	2.8744	1.0997	1.0997	1.0997
Br3	1.9774	2.8744		3.2199	3.2199	3.8651	3.0266	3.0266
Br4	1.9774	2.8744	3.2199		3.2200	3.0266	3.0266	3.8651
Br5	1.9774	2.8744	3.2199	3.2200		3.0266	3.8651	3.0266
H6	2.1527	1.0997	3.8651	3.0266	3.0266		1.7947	1.7947
H7	2.1527	1.0997	3.0266	3.0266	3.8651	1.7947		1.7947
H8	2.1527	1.0997	3.0266	3.8651	3.0266	1.7947	1.7947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.574	C1	C2	H7	109.574
C1	C2	H8	109.574	C2	C1	Br3	109.922
C2	C1	Br4	109.922	C2	C1	Br5	109.922
Br3	C1	Br4	109.016	Br3	C1	Br5	109.016
Br4	C1	Br5	109.016	H6	C2	H7	109.368
H6	C2	H8	109.368	H7	C2	H8	109.368

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

using model chemistry: B3LYP/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	-0.383
2	C	0.118
3	Br	0.031
4	Br	0.031
5	Br	0.031
6	H	0.058
7	H	0.058
8	H	0.058

<r²>	453.239
(<r²>)^1/2	21.289

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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