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	hartrees
Energy at 0K	-7793.570211
Energy at 298.15K	-7793.581978
HF Energy	-7793.570211
Nuclear repulsion energy	989.486171

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3059	2941	2.61
2	A₁	1400	1346	8.67
3	A₁	1069	1028	6.29
4	A₁	423	407	4.56
5	A₁	226	218	0.07
6	A₂	309	297	0.00
7	E	3156	3034	2.33
7	E	3156	3034	2.33
8	E	1465	1408	3.41
8	E	1465	1408	3.41
9	E	1082	1040	43.79
9	E	1082	1040	43.77
10	E	642	617	75.55
10	E	642	617	75.59
11	E	281	270	1.52
11	E	281	270	1.52
12	E	155	149	0.03
12	E	155	149	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.448
C2	0.000	0.000	1.963
Br3	0.000	1.811	-0.204
Br4	1.569	-0.906	-0.204
Br5	-1.569	-0.906	-0.204
H6	0.000	-1.030	2.329
H7	0.892	0.515	2.329
H8	-0.892	0.515	2.329

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5148	1.9254	1.9254	1.9254	2.1447	2.1447	2.1447
C2	1.5148		2.8245	2.8245	2.8245	1.0929	1.0929	1.0929
Br3	1.9254	2.8245		3.1376	3.1376	3.8067	2.9827	2.9827
Br4	1.9254	2.8245	3.1376		3.1376	2.9827	2.9827	3.8067
Br5	1.9254	2.8245	3.1376	3.1376		2.9827	3.8067	2.9827
H6	2.1447	1.0929	3.8067	2.9827	2.9827		1.7832	1.7832
H7	2.1447	1.0929	2.9827	2.9827	3.8067	1.7832		1.7832
H8	2.1447	1.0929	2.9827	3.8067	2.9827	1.7832	1.7832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.602	C1	C2	H7	109.602
C1	C2	H8	109.602	C2	C1	Br3	109.805
C2	C1	Br4	109.805	C2	C1	Br5	109.805
Br3	C1	Br4	109.135	Br3	C1	Br5	109.135
Br4	C1	Br5	109.135	H6	C2	H7	109.340
H6	C2	H8	109.340	H7	C2	H8	109.340

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.395
2	C	-0.413
3	Br	0.088
4	Br	0.088
5	Br	0.088
6	H	0.181
7	H	0.181
8	H	0.181

	x	y	z
x	12.695	0.000	0.000
y	0.000	12.695	-0.000
z	0.000	-0.000	10.186

<r²>	433.508
(<r²>)^1/2	20.821

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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