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	hartrees
Energy at 0K	-7713.677271
Energy at 298.15K	-7713.688684
HF Energy	-7713.677271
Nuclear repulsion energy	958.364025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3245	2964	0.00
2	A₁	1506	1376	0.39
3	A₁	1081	988	23.58
4	A₁	418	382	8.80
5	A₁	232	212	0.87
6	A₂	268	245	0.00
7	E	3417	3122	0.13
7	E	3417	3122	0.13
8	E	1610	1471	1.58
8	E	1610	1471	1.58
9	E	1146	1047	65.18
9	E	1146	1047	65.18
10	E	686	626	97.09
10	E	686	626	97.10
11	E	276	253	0.67
11	E	276	253	0.67
12	E	152	139	0.23
12	E	152	139	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.417
C2	0.000	0.000	1.988
Br3	0.000	1.878	-0.205
Br4	1.627	-0.939	-0.205
Br5	-1.627	-0.939	-0.205
H6	0.000	-1.040	2.367
H7	0.901	0.520	2.367
H8	-0.901	0.520	2.367

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5710	1.9787	1.9787	1.9787	2.2100	2.2100	2.2100
C2	1.5710		2.8876	2.8876	2.8876	1.1072	1.1072	1.1072
Br3	1.9787	2.8876		3.2535	3.2535	3.8902	3.0449	3.0449
Br4	1.9787	2.8876	3.2535		3.2535	3.0449	3.0449	3.8902
Br5	1.9787	2.8876	3.2535	3.2535		3.0449	3.8902	3.0449
H6	2.2100	1.1072	3.8902	3.0449	3.0449		1.8020	1.8020
H7	2.2100	1.1072	3.0449	3.0449	3.8902	1.8020		1.8020
H8	2.2100	1.1072	3.0449	3.8902	3.0449	1.8020	1.8020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.007	C1	C2	H7	110.007
C1	C2	H8	110.007	C2	C1	Br3	108.323
C2	C1	Br4	108.323	C2	C1	Br5	108.323
Br3	C1	Br4	110.594	Br3	C1	Br5	110.594
Br4	C1	Br5	110.595	H6	C2	H7	108.931
H6	C2	H8	108.931	H7	C2	H8	108.931

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

using model chemistry: PBEPBE/STO-3G

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	-0.113
2	C	-0.230
3	Br	0.015
4	Br	0.015
5	Br	0.015
6	H	0.100
7	H	0.100
8	H	0.100

<r²>	457.915
(<r²>)^1/2	21.399

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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