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	hartrees
Energy at 0K	-7796.144685
Energy at 298.15K	-7796.156552
HF Energy	-7794.875394
Nuclear repulsion energy	992.848910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3090	2940	1.82
2	A₁	1404	1336	9.79
3	A₁	1114	1060	3.34
4	A₁	430	409	2.85
5	A₁	228	217	0.03
6	A₂	306	292	0.00
7	E	3178	3023	1.32
7	E	3178	3023	1.32
8	E	1487	1415	3.74
8	E	1487	1415	3.74
9	E	1102	1048	39.74
9	E	1102	1048	39.74
10	E	688	654	56.16
10	E	688	654	56.16
11	E	285	271	0.81
11	E	285	271	0.81
12	E	157	149	0.03
12	E	157	149	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.442
C2	0.000	0.000	1.940
Br3	0.000	1.808	-0.202
Br4	1.566	-0.904	-0.202
Br5	-1.566	-0.904	-0.202
H6	0.000	-1.025	2.298
H7	0.888	0.513	2.298
H8	-0.888	0.513	2.298

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.4974	1.9194	1.9194	1.9194	2.1203	2.1203	2.1203
C2	1.4974		2.8028	2.8028	2.8028	1.0862	1.0862	1.0862
Br3	1.9194	2.8028		3.1316	3.1316	3.7787	2.9525	2.9525
Br4	1.9194	2.8028	3.1316		3.1316	2.9525	2.9525	3.7787
Br5	1.9194	2.8028	3.1316	3.1316		2.9525	3.7787	2.9525
H6	2.1203	1.0862	3.7787	2.9525	2.9525		1.7759	1.7759
H7	2.1203	1.0862	2.9525	2.9525	3.7787	1.7759		1.7759
H8	2.1203	1.0862	2.9525	3.7787	2.9525	1.7759	1.7759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.271	C1	C2	H7	109.271
C1	C2	H8	109.271	C2	C1	Br3	109.612
C2	C1	Br4	109.612	C2	C1	Br5	109.612
Br3	C1	Br4	109.330	Br3	C1	Br5	109.330
Br4	C1	Br5	109.330	H6	C2	H7	109.671
H6	C2	H8	109.671	H7	C2	H8	109.671

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

using model chemistry: MP2=FULL/aug-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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All results from a given calculation for CH3CBr3 (1,1,1-tribromoethane)

using model chemistry: MP2=FULL/aug-cc-pVTZ

States and conformations

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