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	hartrees
Energy at 0K	-7793.116395
Energy at 298.15K	-7793.128220
HF Energy	-7793.116395
Nuclear repulsion energy	981.447387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3069	2946	2.65
2	A₁	1417	1360	11.66
3	A₁	1077	1034	7.05
4	A₁	422	405	5.04
5	A₁	222	214	0.03
6	A₂	360	345	0.00
7	E	3166	3039	1.58
7	E	3166	3039	1.58
8	E	1486	1426	4.70
8	E	1486	1426	4.70
9	E	1095	1051	51.80
9	E	1095	1051	51.79
10	E	628	603	91.76
10	E	628	603	91.78
11	E	289	277	2.05
11	E	289	277	2.05
12	E	155	149	0.01
12	E	155	149	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.465
C2	0.000	0.000	1.977
Br3	0.000	1.826	-0.206
Br4	1.582	-0.913	-0.206
Br5	-1.582	-0.913	-0.206
H6	0.000	-1.030	2.342
H7	0.892	0.515	2.342
H8	-0.892	0.515	2.342

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5112	1.9459	1.9459	1.9459	2.1410	2.1410	2.1410
C2	1.5112		2.8462	2.8462	2.8462	1.0929	1.0929	1.0929
Br3	1.9459	2.8462		3.1632	3.1632	3.8280	3.0018	3.0018
Br4	1.9459	2.8462	3.1632		3.1632	3.0018	3.0018	3.8280
Br5	1.9459	2.8462	3.1632	3.1632		3.0018	3.8280	3.0018
H6	2.1410	1.0929	3.8280	3.0018	3.0018		1.7839	1.7839
H7	2.1410	1.0929	3.0018	3.0018	3.8280	1.7839		1.7839
H8	2.1410	1.0929	3.0018	3.8280	3.0018	1.7839	1.7839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.550	C1	C2	H7	109.550
C1	C2	H8	109.550	C2	C1	Br3	110.194
C2	C1	Br4	110.194	C2	C1	Br5	110.194
Br3	C1	Br4	108.739	Br3	C1	Br5	108.739
Br4	C1	Br5	108.739	H6	C2	H7	109.392
H6	C2	H8	109.392	H7	C2	H8	109.392

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

using model chemistry: B3PW91/6-31+G**

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	-0.351
2	C	-0.353
3	Br	0.030
4	Br	0.030
5	Br	0.030
6	H	0.205
7	H	0.205
8	H	0.205

	x	y	z
x	13.093	0.000	0.000
y	0.000	13.094	-0.000
z	0.000	-0.000	10.342

<r²>	440.564
(<r²>)^1/2	20.990

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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