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	hartrees
Energy at 0K	-7800.724746
Energy at 298.15K	-7800.736403
HF Energy	-7800.724746
Nuclear repulsion energy	970.217748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3048	2947	2.49
2	A₁	1415	1368	6.51
3	A₁	1042	1008	8.97
4	A₁	407	393	4.60
5	A₁	212	205	0.01
6	A₂	304	293	0.00
7	E	3127	3022	2.82
7	E	3127	3022	2.82
8	E	1478	1428	3.01
8	E	1478	1428	3.01
9	E	1090	1053	50.36
9	E	1090	1053	50.36
10	E	601	581	92.99
10	E	601	581	92.99
11	E	276	267	2.79
11	E	276	267	2.79
12	E	146	141	0.00
12	E	146	141	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.464
C2	0.000	0.000	1.978
Br3	0.000	1.851	-0.207
Br4	1.603	-0.926	-0.207
Br5	-1.603	-0.926	-0.207
H6	0.000	-1.025	2.344
H7	0.888	0.512	2.344
H8	-0.888	0.512	2.344

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5133	1.9691	1.9691	1.9691	2.1413	2.1413	2.1413
C2	1.5133		2.8633	2.8633	2.8633	1.0886	1.0886	1.0886
Br3	1.9691	2.8633		3.2066	3.2066	3.8446	3.0146	3.0146
Br4	1.9691	2.8633	3.2066		3.2066	3.0146	3.0146	3.8446
Br5	1.9691	2.8633	3.2066	3.2066		3.0146	3.8446	3.0146
H6	2.1413	1.0886	3.8446	3.0146	3.0146		1.7753	1.7753
H7	2.1413	1.0886	3.0146	3.0146	3.8446	1.7753		1.7753
H8	2.1413	1.0886	3.0146	3.8446	3.0146	1.7753	1.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.687	C1	C2	H7	109.687
C1	C2	H8	109.687	C2	C1	Br3	109.922
C2	C1	Br4	109.922	C2	C1	Br5	109.922
Br3	C1	Br4	109.017	Br3	C1	Br5	109.017
Br4	C1	Br5	109.017	H6	C2	H7	109.255
H6	C2	H8	109.255	H7	C2	H8	109.255

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

using model chemistry: B3LYPultrafine/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	-0.097
2	C	-0.242
3	Br	-0.016
4	Br	-0.016
5	Br	-0.016
6	H	0.129
7	H	0.129
8	H	0.129

<r²>	450.446
(<r²>)^1/2	21.224

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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