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	hartrees
Energy at 0K	-7758.363599
Energy at 298.15K	-7758.375528
HF Energy	-7757.847699
Nuclear repulsion energy	979.304058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3157	2938	2.07
2	A₁	1536	1429	11.61
3	A₁	1067	993	2.29
4	A₁	435	405	4.88
5	A₁	226	211	0.14
6	A₂	327	305	0.00
7	E	3240	3014	2.00
7	E	3240	3014	2.00
8	E	1602	1491	5.10
8	E	1602	1491	5.10
9	E	1200	1117	45.30
9	E	1200	1117	45.30
10	E	719	669	58.36
10	E	719	669	58.35
11	E	288	268	0.77
11	E	288	268	0.77
12	E	157	146	0.10
12	E	157	146	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.456
C2	0.000	0.000	1.987
Br3	0.000	1.831	-0.207
Br4	1.585	-0.915	-0.207
Br5	-1.585	-0.915	-0.207
H6	0.000	-1.027	2.345
H7	0.890	0.514	2.345
H8	-0.890	0.514	2.345

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5305	1.9468	1.9468	1.9468	2.1505	2.1505	2.1505
C2	1.5305		2.8568	2.8568	2.8568	1.0883	1.0883	1.0883
Br3	1.9468	2.8568		3.1705	3.1705	3.8316	3.0064	3.0064
Br4	1.9468	2.8568	3.1705		3.1705	3.0064	3.0064	3.8316
Br5	1.9468	2.8568	3.1705	3.1705		3.0064	3.8316	3.0064
H6	2.1505	1.0883	3.8316	3.0064	3.0064		1.7797	1.7797
H7	2.1505	1.0883	3.0064	3.0064	3.8316	1.7797		1.7797
H8	2.1505	1.0883	3.0064	3.8316	3.0064	1.7797	1.7797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.242	C1	C2	H7	109.242
C1	C2	H8	109.242	C2	C1	Br3	109.906
C2	C1	Br4	109.906	C2	C1	Br5	109.906
Br3	C1	Br4	109.033	Br3	C1	Br5	109.033
Br4	C1	Br5	109.033	H6	C2	H7	109.699
H6	C2	H8	109.699	H7	C2	H8	109.699

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

using model chemistry: CID/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: CID/3-21G*

States and conformations

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