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	hartrees
Energy at 0K	-7799.601676
Energy at 298.15K	-7799.613415
HF Energy	-7799.601676
Nuclear repulsion energy	980.303465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3063	2944	1.92
2	A₁	1406	1351	9.55
3	A₁	1075	1033	7.93
4	A₁	418	401	4.45
5	A₁	219	210	0.03
6	A₂	310	298	0.00
7	E	3153	3030	2.01
7	E	3153	3030	2.01
8	E	1468	1411	3.45
8	E	1468	1411	3.45
9	E	1086	1044	51.29
9	E	1086	1044	51.27
10	E	631	606	84.53
10	E	631	606	84.48
11	E	279	268	2.09
11	E	279	268	2.09
12	E	149	144	0.01
12	E	149	144	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.457
C2	0.000	0.000	1.963
Br3	0.000	1.831	-0.205
Br4	1.586	-0.916	-0.205
Br5	-1.586	-0.916	-0.205
H6	0.000	-1.026	2.329
H7	0.889	0.513	2.329
H8	-0.889	0.513	2.329

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5064	1.9470	1.9470	1.9470	2.1351	2.1351	2.1351
C2	1.5064		2.8378	2.8378	2.8378	1.0897	1.0897	1.0897
Br3	1.9470	2.8378		3.1717	3.1717	3.8191	2.9911	2.9911
Br4	1.9470	2.8378	3.1717		3.1717	2.9911	2.9911	3.8191
Br5	1.9470	2.8378	3.1717	3.1717		2.9911	3.8191	2.9911
H6	2.1351	1.0897	3.8191	2.9911	2.9911		1.7779	1.7779
H7	2.1351	1.0897	2.9911	2.9911	3.8191	1.7779		1.7779
H8	2.1351	1.0897	2.9911	3.8191	2.9911	1.7779	1.7779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.615	C1	C2	H7	109.615
C1	C2	H8	109.615	C2	C1	Br3	109.862
C2	C1	Br4	109.862	C2	C1	Br5	109.862
Br3	C1	Br4	109.077	Br3	C1	Br5	109.077
Br4	C1	Br5	109.077	H6	C2	H7	109.327
H6	C2	H8	109.327	H7	C2	H8	109.327

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

using model chemistry: HSEh1PBE/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	-0.134
2	C	-0.246
3	Br	-0.006
4	Br	-0.006
5	Br	-0.006
6	H	0.132
7	H	0.132
8	H	0.132

	x	y	z
x	12.793	0.000	0.000
y	0.000	12.793	-0.001
z	0.000	-0.001	10.104

<r²>	441.760
(<r²>)^1/2	21.018

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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