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	hartrees
Energy at 0K	-7799.335126
Energy at 298.15K	-7799.346890
HF Energy	-7799.335126
Nuclear repulsion energy	976.835246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3067	2946	1.94
2	A₁	1411	1355	10.12
3	A₁	1077	1035	8.88
4	A₁	418	401	5.49
5	A₁	219	211	0.02
6	A₂	326	314	0.00
7	E	3159	3034	2.17
7	E	3159	3034	2.17
8	E	1470	1412	3.56
8	E	1470	1412	3.56
9	E	1091	1048	59.11
9	E	1091	1048	59.09
10	E	628	603	98.84
10	E	628	603	98.79
11	E	282	271	2.41
11	E	282	271	2.41
12	E	151	145	0.00
12	E	151	145	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.455
C2	0.000	0.000	1.964
Br3	0.000	1.839	-0.205
Br4	1.592	-0.919	-0.205
Br5	-1.592	-0.919	-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		1.5093	1.9534	1.9534	1.9534	2.1397	2.1397	2.1397
C2	1.5093		2.8434	2.8434	2.8434	1.0915	1.0915	1.0915
Br3	1.9534	2.8434		3.1848	3.1848	3.8275	2.9967	2.9967
Br4	1.9534	2.8434	3.1848		3.1848	2.9967	2.9967	3.8275
Br5	1.9534	2.8434	3.1848	3.1848		2.9967	3.8275	2.9967
H6	2.1397	1.0915	3.8275	2.9967	2.9967		1.7802	1.7802
H7	2.1397	1.0915	2.9967	2.9967	3.8275	1.7802		1.7802
H8	2.1397	1.0915	2.9967	3.8275	2.9967	1.7802	1.7802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.671	C1	C2	H7	109.671
C1	C2	H8	109.671	C2	C1	Br3	109.733
C2	C1	Br4	109.733	C2	C1	Br5	109.733
Br3	C1	Br4	109.209	Br3	C1	Br5	109.209
Br4	C1	Br5	109.209	H6	C2	H7	109.271
H6	C2	H8	109.271	H7	C2	H8	109.271

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

using model chemistry: HSEh1PBE/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	-0.489
2	C	-0.258
3	Br	0.080
4	Br	0.080
5	Br	0.080
6	H	0.169
7	H	0.169
8	H	0.169

	x	y	z
x	11.586	0.000	0.000
y	0.000	11.586	-0.000
z	0.000	-0.000	8.802

<r²>	444.733
(<r²>)^1/2	21.089

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

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