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	hartrees
Energy at 0K	-7799.150106
Energy at 298.15K	-7799.161662
HF Energy	-7799.150106
Nuclear repulsion energy	967.708244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2986	2968	1.53
2	A₁	1329	1321	11.23
3	A₁	1041	1034	11.16
4	A₁	402	400	4.81
5	A₁	209	208	0.00
6	A₂	296	294	0.00
7	E	3084	3065	1.93
7	E	3084	3065	1.93
8	E	1393	1385	3.07
8	E	1393	1385	3.07
9	E	1026	1020	51.70
9	E	1026	1020	51.69
10	E	576	572	100.97
10	E	576	572	100.96
11	E	271	269	3.39
11	E	271	269	3.39
12	E	143	142	0.00
12	E	143	142	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.471
C2	0.000	0.000	1.989
Br3	0.000	1.855	-0.208
Br4	1.606	-0.927	-0.208
Br5	-1.606	-0.927	-0.208
H6	0.000	-1.041	2.357
H7	0.902	0.521	2.357
H8	-0.902	0.521	2.357

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5180	1.9750	1.9750	1.9750	2.1542	2.1542	2.1542
C2	1.5180		2.8751	2.8751	2.8751	1.1042	1.1042	1.1042
Br3	1.9750	2.8751		3.2122	3.2122	3.8683	3.0284	3.0284
Br4	1.9750	2.8751	3.2122		3.2122	3.0284	3.0284	3.8683
Br5	1.9750	2.8751	3.2122	3.2122		3.0284	3.8683	3.0284
H6	2.1542	1.1042	3.8683	3.0284	3.0284		1.8032	1.8032
H7	2.1542	1.1042	3.0284	3.0284	3.8683	1.8032		1.8032
H8	2.1542	1.1042	3.0284	3.8683	3.0284	1.8032	1.8032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.462	C1	C2	H7	109.462
C1	C2	H8	109.462	C2	C1	Br3	110.107
C2	C1	Br4	110.107	C2	C1	Br5	110.107
Br3	C1	Br4	108.828	Br3	C1	Br5	108.828
Br4	C1	Br5	108.828	H6	C2	H7	109.480
H6	C2	H8	109.480	H7	C2	H8	109.480

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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	-1.305
2	C	1.088
3	Br	0.211
4	Br	0.211
5	Br	0.211
6	H	-0.138
7	H	-0.138
8	H	-0.138

<r²>	452.427
(<r²>)^1/2	21.270

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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