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	hartrees
Energy at 0K	-7787.787242
Energy at 298.15K	-7787.799060
HF Energy	-7787.133437
Nuclear repulsion energy	973.671620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3089	2942	3.11
2	A₁	1465	1395	7.68
3	A₁	1104	1052	3.63
4	A₁	421	401	5.05
5	A₁	225	214	0.07
6	A₂	325	310	0.00
7	E	3181	3029	2.77
7	E	3181	3029	2.77
8	E	1529	1456	4.22
8	E	1529	1456	4.22
9	E	1128	1074	42.60
9	E	1128	1074	42.60
10	E	655	624	67.04
10	E	655	624	67.04
11	E	286	272	1.28
11	E	286	272	1.28
12	E	159	152	0.04
12	E	159	152	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.466
C2	0.000	0.000	1.984
Br3	0.000	1.842	-0.207
Br4	1.596	-0.921	-0.207
Br5	-1.596	-0.921	-0.207
H6	0.000	-1.032	2.349
H7	0.894	0.516	2.349
H8	-0.894	0.516	2.349

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5187	1.9614	1.9614	1.9614	2.1477	2.1477	2.1477
C2	1.5187		2.8630	2.8630	2.8630	1.0947	1.0947	1.0947
Br3	1.9614	2.8630		3.1913	3.1913	3.8467	3.0154	3.0154
Br4	1.9614	2.8630	3.1913		3.1913	3.0154	3.0154	3.8467
Br5	1.9614	2.8630	3.1913	3.1913		3.0154	3.8467	3.0154
H6	2.1477	1.0947	3.8467	3.0154	3.0154		1.7876	1.7876
H7	2.1477	1.0947	3.0154	3.0154	3.8467	1.7876		1.7876
H8	2.1477	1.0947	3.0154	3.8467	3.0154	1.7876	1.7876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.466	C1	C2	H7	109.466
C1	C2	H8	109.466	C2	C1	Br3	110.057
C2	C1	Br4	110.057	C2	C1	Br5	110.057
Br3	C1	Br4	108.879	Br3	C1	Br5	108.879
Br4	C1	Br5	108.879	H6	C2	H7	109.476
H6	C2	H8	109.476	H7	C2	H8	109.476

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

using model chemistry: QCISD/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: QCISD/6-31G*

States and conformations

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