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	hartrees
Energy at 0K	-7801.407247
Energy at 298.15K	-7801.418954
HF Energy	-7801.407247
Nuclear repulsion energy	979.067502

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3079	2960	2.18
2	A₁	1378	1324	7.58
3	A₁	1089	1047	10.37
4	A₁	416	400	6.33
5	A₁	219	210	0.05
6	A₂	305	293	0.00
7	E	3185	3061	1.15
7	E	3185	3061	1.16
8	E	1441	1385	3.27
8	E	1441	1385	3.26
9	E	1070	1029	57.63
9	E	1070	1029	57.50
10	E	630	606	94.13
10	E	630	606	93.93
11	E	275	264	1.92
11	E	275	264	1.92
12	E	150	144	0.01
12	E	150	144	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.459
C2	0.000	0.000	1.968
Br3	0.000	1.833	-0.205
Br4	1.587	-0.917	-0.205
Br5	-1.587	-0.917	-0.205
H6	0.000	-1.034	2.333
H7	0.895	0.517	2.333
H8	-0.895	0.517	2.333

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5086	1.9496	1.9496	1.9496	2.1401	2.1401	2.1401
C2	1.5086		2.8427	2.8427	2.8427	1.0964	1.0964	1.0964
Br3	1.9496	2.8427		3.1749	3.1749	3.8289	2.9960	2.9960
Br4	1.9496	2.8427	3.1749		3.1749	2.9960	2.9960	3.8289
Br5	1.9496	2.8427	3.1749	3.1749		2.9960	3.8289	2.9960
H6	2.1401	1.0964	3.8289	2.9960	2.9960		1.7906	1.7906
H7	2.1401	1.0964	2.9960	2.9960	3.8289	1.7906		1.7906
H8	2.1401	1.0964	2.9960	3.8289	2.9960	1.7906	1.7906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.461	C1	C2	H7	109.461
C1	C2	H8	109.461	C2	C1	Br3	109.920
C2	C1	Br4	109.920	C2	C1	Br5	109.920
Br3	C1	Br4	109.019	Br3	C1	Br5	109.019
Br4	C1	Br5	109.019	H6	C2	H7	109.481
H6	C2	H8	109.481	H7	C2	H8	109.481

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

using model chemistry: B1B95/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	-0.469
2	C	0.093
3	Br	0.053
4	Br	0.053
5	Br	0.053
6	H	0.073
7	H	0.073
8	H	0.073

<r²>	442.118
(<r²>)^1/2	21.027

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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