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	hartrees
Energy at 0K	-7758.469791
Energy at 298.15K	-7758.481613
HF Energy	-7757.847270
Nuclear repulsion energy	975.858796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3101	2940	0.99
2	A₁	1498	1420	11.28
3	A₁	1040	985	4.21
4	A₁	423	401	5.35
5	A₁	219	208	0.15
6	A₂	325	308	0.00
7	E	3192	3026	1.51
7	E	3192	3026	1.51
8	E	1576	1494	4.80
8	E	1576	1494	4.80
9	E	1171	1111	45.13
9	E	1171	1111	45.14
10	E	683	647	65.58
10	E	683	647	65.58
11	E	280	266	0.84
11	E	280	266	0.84
12	E	152	144	0.10
12	E	152	144	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.464
C2	0.000	0.000	1.997
Br3	0.000	1.836	-0.208
Br4	1.590	-0.918	-0.208
Br5	-1.590	-0.918	-0.208
H6	0.000	-1.033	2.354
H7	0.895	0.517	2.354
H8	-0.895	0.517	2.354

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5331	1.9554	1.9554	1.9554	2.1538	2.1538	2.1538
C2	1.5331		2.8697	2.8697	2.8697	1.0930	1.0930	1.0930
Br3	1.9554	2.8697		3.1804	3.1804	3.8467	3.0176	3.0176
Br4	1.9554	2.8697	3.1804		3.1804	3.0176	3.0176	3.8467
Br5	1.9554	2.8697	3.1804	3.1804		3.0176	3.8467	3.0176
H6	2.1538	1.0930	3.8467	3.0176	3.0176		1.7895	1.7895
H7	2.1538	1.0930	3.0176	3.0176	3.8467	1.7895		1.7895
H8	2.1538	1.0930	3.0176	3.8467	3.0176	1.7895	1.7895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.048	C1	C2	H7	109.048
C1	C2	H8	109.048	C2	C1	Br3	110.107
C2	C1	Br4	110.107	C2	C1	Br5	110.107
Br3	C1	Br4	108.828	Br3	C1	Br5	108.828
Br4	C1	Br5	108.828	H6	C2	H7	109.891
H6	C2	H8	109.891	H7	C2	H8	109.891

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

using model chemistry: MP2=FULL/3-21G*

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/3-21G*

States and conformations

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