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	hartrees
Energy at 0K	-10373.587036
Energy at 298.15K	-10373.600363
HF Energy	-10373.587036
Nuclear repulsion energy	1562.661932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	3014	2.69
2	A'	1430	1390	4.35
3	A'	1229	1195	23.56
4	A'	1041	1012	8.69
5	A'	695	676	44.59
6	A'	605	588	106.74
7	A'	432	420	16.29
8	A'	227	221	0.51
9	A'	184	179	0.44
10	A'	142	138	0.02
11	A'	91	89	0.26
12	A"	3180	3092	0.78
13	A"	1174	1142	15.77
14	A"	895	870	47.94
15	A"	599	583	89.01
16	A"	267	260	2.39
17	A"	149	145	0.04
18	A"	78	76	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.189	0.345	0.000
C2	-1.335	0.450	0.000
Br3	0.846	2.210	0.000
Br4	0.846	-0.562	1.604
Br5	0.846	-0.562	-1.604
Br6	-2.245	-1.278	0.000
H7	-1.662	0.980	0.904
H8	-1.662	0.980	-0.904

	C1	C2	Br3	Br4	Br5	Br6	H7	H8
C1		1.5269	1.9780	1.9562	1.9562	2.9249	2.1546	2.1546
C2	1.5269		2.8021	2.8899	2.8899	1.9531	1.0971	1.0971
Br3	1.9780	2.8021		3.2033	3.2033	4.6604	2.9354	2.9354
Br4	1.9562	2.8899	3.2033		3.2076	3.5548	3.0255	3.8666
Br5	1.9562	2.8899	3.2033	3.2076		3.5548	3.8666	3.0255
Br6	2.9249	1.9531	4.6604	3.5548	3.5548		2.5006	2.5006
H7	2.1546	1.0971	2.9354	3.0255	3.8666	2.5006		1.8071
H8	2.1546	1.0971	2.9354	3.8666	3.0255	2.5006	1.8071

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br6	113.824	C1	C2	H7	109.299
C1	C2	H8	109.299	C2	C1	Br3	105.439
C2	C1	Br4	111.536	C2	C1	Br5	111.536
Br3	C1	Br4	109.016	Br3	C1	Br5	109.016
Br4	C1	Br5	110.142	Br6	C2	H7	106.747
Br6	C2	H8	106.747	H7	C2	H8	110.896

All results from a given calculation for CH₂BrCBr₃ (1,1,1,2-tetrabromo ethane)

using model chemistry: TPSSh/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	-0.407
2	C	0.018
3	Br	0.053
4	Br	0.075
5	Br	0.075
6	Br	-0.052
7	H	0.119
8	H	0.119

	x	y	z	Total
	-0.600	1.093	0.000	1.247
CHELPG
AIM
ESP

	x	y	z
x	11.622	2.121	0.000
y	2.121	14.265	0.000
z	0.000	0.000	12.116

<r²>	755.982
(<r²>)^1/2	27.495

All results from a given calculation for CH2BrCBr3 (1,1,1,2-tetrabromo ethane)

using model chemistry: TPSSh/cc-pVDZ

States and conformations

All results from a given calculation for CH₂BrCBr₃ (1,1,1,2-tetrabromo ethane)