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	hartrees
Energy at 0K	-7800.497617
Energy at 298.15K	-7800.509319
HF Energy	-7800.497617
Nuclear repulsion energy	974.637807

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3060	2951	2.11
2	A₁	1413	1363	8.03
3	A₁	1064	1026	9.88
4	A₁	411	396	5.29
5	A₁	216	208	0.01
6	A₂	318	306	0.00
7	E	3148	3036	1.85
7	E	3148	3036	1.85
8	E	1470	1418	3.30
8	E	1470	1418	3.30
9	E	1088	1049	57.51
9	E	1088	1049	57.49
10	E	613	591	98.00
10	E	613	591	98.04
11	E	278	268	2.56
11	E	278	268	2.56
12	E	148	142	0.00
12	E	148	142	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.459
C2	0.000	0.000	1.968
Br3	0.000	1.843	-0.205
Br4	1.596	-0.921	-0.205
Br5	-1.596	-0.921	-0.205
H6	0.000	-1.026	2.336
H7	0.889	0.513	2.336
H8	-0.889	0.513	2.336

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5085	1.9591	1.9591	1.9591	2.1394	2.1394	2.1394
C2	1.5085		2.8494	2.8494	2.8494	1.0906	1.0906	1.0906
Br3	1.9591	2.8494		3.1920	3.1920	3.8332	3.0031	3.0031
Br4	1.9591	2.8494	3.1920		3.1920	3.0031	3.0031	3.8332
Br5	1.9591	2.8494	3.1920	3.1920		3.0031	3.8332	3.0031
H6	2.1394	1.0906	3.8332	3.0031	3.0031		1.7777	1.7777
H7	2.1394	1.0906	3.0031	3.0031	3.8332	1.7777		1.7777
H8	2.1394	1.0906	3.0031	3.8332	3.0031	1.7777	1.7777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.754	C1	C2	H7	109.754
C1	C2	H8	109.754	C2	C1	Br3	109.834
C2	C1	Br4	109.834	C2	C1	Br5	109.834
Br3	C1	Br4	109.106	Br3	C1	Br5	109.106
Br4	C1	Br5	109.106	H6	C2	H7	109.187
H6	C2	H8	109.187	H7	C2	H8	109.187

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

using model chemistry: B3PW91/TZVP

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	-0.044
2	C	-0.362
3	Br	-0.024
4	Br	-0.024
5	Br	-0.024
6	H	0.160
7	H	0.160
8	H	0.160

<r²>	446.411
(<r²>)^1/2	21.128

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

using model chemistry: B3PW91/TZVP

States and conformations

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