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	hartrees
Energy at 0K	-7787.874018
Energy at 298.15K	-7787.885862
HF Energy	-7787.133722
Nuclear repulsion energy	976.814729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3094	2939	2.90
2	A₁	1469	1395	8.12
3	A₁	1110	1054	3.35
4	A₁	424	403	4.81
5	A₁	227	215	0.07
6	A₂	327	310	0.00
7	E	3186	3026	2.59
7	E	3186	3026	2.59
8	E	1530	1454	4.38
8	E	1530	1454	4.38
9	E	1131	1074	41.83
9	E	1131	1074	41.84
10	E	664	630	63.15
10	E	664	630	63.14
11	E	287	273	1.18
11	E	287	273	1.18
12	E	161	153	0.04
12	E	161	153	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.463
C2	0.000	0.000	1.979
Br3	0.000	1.836	-0.207
Br4	1.590	-0.918	-0.207
Br5	-1.590	-0.918	-0.207
H6	0.000	-1.031	2.345
H7	0.893	0.516	2.345
H8	-0.893	0.516	2.345

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5162	1.9545	1.9545	1.9545	2.1458	2.1457	2.1457
C2	1.5162		2.8547	2.8547	2.8547	1.0941	1.0941	1.0941
Br3	1.9545	2.8547		3.1805	3.1805	3.8381	3.0084	3.0084
Br4	1.9545	2.8547	3.1805		3.1805	3.0084	3.0084	3.8381
Br5	1.9545	2.8547	3.1805	3.1805		3.0084	3.8381	3.0084
H6	2.1458	1.0941	3.8381	3.0084	3.0084		1.7861	1.7861
H7	2.1457	1.0941	3.0084	3.0084	3.8381	1.7861		1.7861
H8	2.1457	1.0941	3.0084	3.8381	3.0084	1.7861	1.7861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.519	C1	C2	H7	109.519
C1	C2	H8	109.519	C2	C1	Br3	110.033
C2	C1	Br4	110.033	C2	C1	Br5	110.033
Br3	C1	Br4	108.904	Br3	C1	Br5	108.904
Br4	C1	Br5	108.904	H6	C2	H7	109.423
H6	C2	H8	109.423	H7	C2	H8	109.423

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

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

using model chemistry: CCSD=FULL/6-31G*

States and conformations

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