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	hartrees
Energy at 0K	-10368.762240
Energy at 298.15K	-10368.753404
HF Energy	-10356.774586
Nuclear repulsion energy	1582.711210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3296	3296	4.80	77.21	0.09	0.17
2	A'	1600	1600	4.53	9.18	0.74	0.85
3	A'	1412	1412	33.50	10.77	0.49	0.66
4	A'	1136	1136	4.36	6.78	0.21	0.35
5	A'	833	833	48.15	49.09	0.55	0.71
6	A'	701	701	74.22	4.30	0.12	0.22
7	A'	490	490	12.41	8.98	0.15	0.26
8	A'	259	259	0.19	10.28	0.12	0.21
9	A'	208	208	0.17	3.49	0.74	0.85
10	A'	162	162	0.01	1.82	0.67	0.80
11	A'	105	105	0.21	0.48	0.71	0.83
12	A"	3374	3374	0.33	58.03	0.75	0.86
13	A"	1329	1329	12.76	4.87	0.75	0.86
14	A"	1015	1015	48.06	2.90	0.75	0.86
15	A"	731	731	55.74	14.35	0.75	0.86
16	A"	294	294	1.62	1.43	0.75	0.86
17	A"	171	171	0.26	1.65	0.75	0.86
18	A"	85	85	0.43	1.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.194	0.345	0.000
C2	-1.334	0.439	0.000
Br3	0.841	2.173	0.000
Br4	0.841	-0.548	1.578
Br5	0.841	-0.548	-1.578
Br6	-2.233	-1.267	0.000
H7	-1.656	0.967	0.885
H8	-1.656	0.967	-0.885

	C1	C2	Br3	Br4	Br5	Br6	H7	H8
C1		1.5303	1.9398	1.9254	1.9254	2.9133	2.1427	2.1427
C2	1.5303		2.7818	2.8626	2.8626	1.9281	1.0798	1.0798
Br3	1.9398	2.7818		3.1457	3.1457	4.6136	2.9106	2.9106
Br4	1.9254	2.8626	3.1457		3.1568	3.5300	3.0019	3.8206
Br5	1.9254	2.8626	3.1457	3.1568		3.5300	3.8206	3.0019
Br6	2.9133	1.9281	4.6136	3.5300	3.5300		2.4712	2.4712
H7	2.1427	1.0798	2.9106	3.0019	3.8206	2.4712		1.7696
H8	2.1427	1.0798	2.9106	3.8206	3.0019	2.4712	1.7696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br6	114.295	C1	C2	H7	109.135
C1	C2	H8	109.135	C2	C1	Br3	105.975
C2	C1	Br4	111.353	C2	C1	Br5	111.353
Br3	C1	Br4	108.949	Br3	C1	Br5	108.949
Br4	C1	Br5	110.127	Br6	C2	H7	107.081
Br6	C2	H8	107.081	H7	C2	H8	110.050

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

using model chemistry: CBS-Q

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

using model chemistry: CBS-Q

States and conformations

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