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	hartrees
Energy at 0K	-7794.737363
Energy at 298.15K	-7794.749388
HF Energy	-7794.737363
Nuclear repulsion energy	981.796133

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3193	2894	5.96
2	A₁	1545	1400	2.23
3	A₁	1123	1018	2.14
4	A₁	445	403	4.67
5	A₁	236	214	0.05
6	A₂	336	305	0.00
7	E	3274	2968	5.35
7	E	3274	2968	5.35
8	E	1601	1452	3.06
8	E	1601	1452	3.06
9	E	1194	1082	49.36
9	E	1194	1082	49.36
10	E	717	650	75.33
10	E	717	650	75.33
11	E	299	271	1.38
11	E	299	271	1.38
12	E	164	149	0.04
12	E	164	149	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.450
C2	0.000	0.000	1.968
Br3	0.000	1.828	-0.205
Br4	1.584	-0.914	-0.205
Br5	-1.584	-0.914	-0.205
H6	0.000	-1.018	2.328
H7	0.882	0.509	2.328
H8	-0.882	0.509	2.328

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5174	1.9422	1.9422	1.9422	2.1365	2.1365	2.1365
C2	1.5174		2.8394	2.8394	2.8394	1.0802	1.0802	1.0802
Br3	1.9422	2.8394		3.1670	3.1670	3.8105	2.9891	2.9891
Br4	1.9422	2.8394	3.1670		3.1670	2.9891	2.9891	3.8105
Br5	1.9422	2.8394	3.1670	3.1670		2.9891	3.8105	2.9891
H6	2.1365	1.0802	3.8105	2.9891	2.9891		1.7635	1.7635
H7	2.1365	1.0802	2.9891	2.9891	3.8105	1.7635		1.7635
H8	2.1365	1.0802	2.9891	3.8105	2.9891	1.7635	1.7635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.517	C1	C2	H7	109.517
C1	C2	H8	109.517	C2	C1	Br3	109.703
C2	C1	Br4	109.703	C2	C1	Br5	109.703
Br3	C1	Br4	109.238	Br3	C1	Br5	109.238
Br4	C1	Br5	109.238	H6	C2	H7	109.425
H6	C2	H8	109.425	H7	C2	H8	109.425

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

using model chemistry: HF/Def2TZVPP

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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Number	Element	Mulliken
1	C	0.180
2	C	-0.221
3	Br	-0.078
4	Br	-0.078
5	Br	-0.078
6	H	0.092
7	H	0.092
8	H	0.092

<r²>	441.027
(<r²>)^1/2	21.001

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

using model chemistry: HF/Def2TZVPP

States and conformations

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