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	hartrees
Energy at 0K	-7795.931255
Energy at 298.15K	-7795.943139
HF Energy	-7794.874866
Nuclear repulsion energy	982.775477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3081	2876	3.21
2	A₁	1433	1338	4.93
3	A₁	1094	1022	3.46
4	A₁	428	400	3.26
5	A₁	226	211	0.04
6	A₂	327	306	0.00
7	E	3172	2962	3.06
7	E	3172	2962	3.06
8	E	1499	1400	3.03
8	E	1499	1400	3.03
9	E	1114	1040	40.51
9	E	1114	1040	40.51
10	E	689	643	54.93
10	E	689	643	54.94
11	E	285	266	0.86
11	E	285	266	0.86
12	E	155	145	0.04
12	E	155	145	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.445
C2	0.000	0.000	1.961
Br3	0.000	1.827	-0.204
Br4	1.582	-0.913	-0.204
Br5	-1.582	-0.913	-0.204
H6	0.000	-1.026	2.324
H7	0.888	0.513	2.324
H8	-0.888	0.513	2.324

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5160	1.9386	1.9386	1.9386	2.1408	2.1408	2.1408
C2	1.5160		2.8326	2.8326	2.8326	1.0880	1.0880	1.0880
Br3	1.9386	2.8326		3.1641	3.1641	3.8113	2.9842	2.9842
Br4	1.9386	2.8326	3.1641		3.1641	2.9842	2.9842	3.8113
Br5	1.9386	2.8326	3.1641	3.1641		2.9842	3.8113	2.9842
H6	2.1408	1.0880	3.8113	2.9842	2.9842		1.7764	1.7764
H7	2.1408	1.0880	2.9842	2.9842	3.8113	1.7764		1.7764
H8	2.1408	1.0880	2.9842	3.8113	2.9842	1.7764	1.7764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.496	C1	C2	H7	109.496
C1	C2	H8	109.496	C2	C1	Br3	109.553
C2	C1	Br4	109.553	C2	C1	Br5	109.553
Br3	C1	Br4	109.390	Br3	C1	Br5	109.390
Br4	C1	Br5	109.390	H6	C2	H7	109.447
H6	C2	H8	109.447	H7	C2	H8	109.447

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

using model chemistry: CCD/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: CCD/cc-pVTZ

States and conformations

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