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	hartrees
Energy at 0K	-7796.079675
Energy at 298.15K	-7796.091575
HF Energy	-7794.874445
Nuclear repulsion energy	988.931856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3101	2944	2.00
2	A₁	1410	1338	8.15
3	A₁	1099	1043	4.42
4	A₁	427	406	3.24
5	A₁	226	215	0.04
6	A₂	355	337	0.00
7	E	3190	3029	1.58
7	E	3190	3029	1.58
8	E	1495	1419	3.41
8	E	1495	1419	3.41
9	E	1095	1040	41.84
9	E	1095	1040	41.84
10	E	678	644	60.29
10	E	678	644	60.30
11	E	285	270	0.80
11	E	285	270	0.80
12	E	156	148	0.03
12	E	156	148	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.441
C2	0.000	0.000	1.946
Br3	0.000	1.816	-0.202
Br4	1.573	-0.908	-0.202
Br5	-1.573	-0.908	-0.202
H6	0.000	-1.024	2.302
H7	0.887	0.512	2.302
H8	-0.887	0.512	2.302

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5043	1.9266	1.9266	1.9266	2.1237	2.1237	2.1237
C2	1.5043		2.8126	2.8126	2.8126	1.0843	1.0843	1.0843
Br3	1.9266	2.8126		3.1453	3.1453	3.7863	2.9591	2.9591
Br4	1.9266	2.8126	3.1453		3.1453	2.9591	2.9591	3.7863
Br5	1.9266	2.8126	3.1453	3.1453		2.9591	3.7863	2.9591
H6	2.1237	1.0843	3.7863	2.9591	2.9591		1.7739	1.7739
H7	2.1237	1.0843	2.9591	2.9591	3.7863	1.7739		1.7739
H8	2.1237	1.0843	2.9591	3.7863	2.9591	1.7739	1.7739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.174	C1	C2	H7	109.174
C1	C2	H8	109.174	C2	C1	Br3	109.514
C2	C1	Br4	109.514	C2	C1	Br5	109.514
Br3	C1	Br4	109.428	Br3	C1	Br5	109.428
Br4	C1	Br5	109.428	H6	C2	H7	109.767
H6	C2	H8	109.767	H7	C2	H8	109.767

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

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

States and conformations

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