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	hartrees
Energy at 0K	-7791.811442
Energy at 298.15K	-7791.823012
HF Energy	-7791.811442
Nuclear repulsion energy	971.001616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3004	2955	2.06
2	A₁	1383	1360	10.42
3	A₁	1049	1031	11.76
4	A₁	405	398	6.49
5	A₁	213	210	0.04
6	A₂	302	297	0.00
7	E	3094	3043	2.27
7	E	3094	3043	2.27
8	E	1454	1430	3.53
8	E	1454	1430	3.53
9	E	1061	1044	53.28
9	E	1061	1044	53.28
10	E	583	574	104.24
10	E	583	574	104.24
11	E	271	266	2.68
11	E	271	266	2.68
12	E	149	146	0.00
12	E	149	146	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.470
C2	0.000	0.000	1.987
Br3	0.000	1.847	-0.208
Br4	1.600	-0.924	-0.208
Br5	-1.600	-0.924	-0.208
H6	0.000	-1.037	2.358
H7	0.898	0.519	2.358
H8	-0.898	0.519	2.358

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5172	1.9679	1.9679	1.9679	2.1543	2.1543	2.1543
C2	1.5172		2.8690	2.8690	2.8690	1.1017	1.1017	1.1017
Br3	1.9679	2.8690		3.1998	3.1998	3.8608	3.0260	3.0260
Br4	1.9679	2.8690	3.1998		3.1998	3.0260	3.0260	3.8608
Br5	1.9679	2.8690	3.1998	3.1998		3.0260	3.8608	3.0260
H6	2.1543	1.1017	3.8608	3.0260	3.0260		1.7967	1.7967
H7	2.1543	1.1017	3.0260	3.0260	3.8608	1.7967		1.7967
H8	2.1543	1.1017	3.0260	3.8608	3.0260	1.7967	1.7967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.673	C1	C2	H7	109.673
C1	C2	H8	109.673	C2	C1	Br3	110.152
C2	C1	Br4	110.152	C2	C1	Br5	110.152
Br3	C1	Br4	108.782	Br3	C1	Br5	108.782
Br4	C1	Br5	108.782	H6	C2	H7	109.269
H6	C2	H8	109.269	H7	C2	H8	109.269

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.095
2	C	-0.465
3	Br	-0.018
4	Br	-0.018
5	Br	-0.018
6	H	0.205
7	H	0.205
8	H	0.205

<r²>	448.645
(<r²>)^1/2	21.181

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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