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	hartrees
Energy at 0K	-7795.438184
Energy at 298.15K	-7795.449942
HF Energy	-7794.634826
Nuclear repulsion energy	971.251185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3036	2968
2	A₁	1390	1359
3	A₁	1077	1053
4	A₁	416	407
5	A₁	218	214
6	A₂	304	297
7	E	3134	3064
7	E	3134	3064
8	E	1458	1426
8	E	1457	1425
9	E	1074	1051
9	E	1074	1050
10	E	645	631
10	E	645	631
11	E	281	275
11	E	281	275
12	E	152	149
12	E	152	149

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.458
C2	0.000	0.000	1.987
Br3	0.000	1.848	-0.207
Br4	1.600	-0.924	-0.207
Br5	-1.600	-0.924	-0.207
H6	0.000	-1.041	2.351
H7	0.902	0.521	2.351
H8	-0.902	0.521	2.351

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5288	1.9636	1.9636	1.9636	2.1610	2.1610	2.1610
C2	1.5288		2.8680	2.8680	2.8680	1.1031	1.1031	1.1031
Br3	1.9636	2.8680		3.2004	3.2004	3.8587	3.0198	3.0198
Br4	1.9636	2.8680	3.2004		3.2004	3.0198	3.0198	3.8587
Br5	1.9636	2.8680	3.2004	3.2004		3.0198	3.8587	3.0198
H6	2.1610	1.1031	3.8587	3.0198	3.0198		1.8031	1.8031
H7	2.1610	1.1031	3.0198	3.0198	3.8587	1.8031		1.8031
H8	2.1610	1.1031	3.0198	3.8587	3.0198	1.8031	1.8031

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.316	C1	C2	H7	109.316
C1	C2	H8	109.316	C2	C1	Br3	109.782
C2	C1	Br4	109.782	C2	C1	Br5	109.782
Br3	C1	Br4	109.158	Br3	C1	Br5	109.158
Br4	C1	Br5	109.158	H6	C2	H7	109.626
H6	C2	H8	109.626	H7	C2	H8	109.626

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

using model chemistry: QCISD(T)/aug-cc-pVDZ

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: QCISD(T)/aug-cc-pVDZ

States and conformations

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