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	hartrees
Energy at 0K	-10371.589202
Energy at 298.15K	-10371.580209
HF Energy	-10365.285847
Nuclear repulsion energy	1569.154372

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'	3317	3125	4.36	72.88	0.09	0.16
2	A'	1612	1518	4.16	8.78	0.75	0.85
3	A'	1411	1330	33.94	12.08	0.46	0.63
4	A'	1145	1079	3.29	7.61	0.21	0.35
5	A'	815	768	44.74	50.52	0.53	0.70
6	A'	683	643	74.23	4.46	0.12	0.21
7	A'	483	455	12.30	9.67	0.14	0.25
8	A'	256	241	0.19	11.00	0.11	0.19
9	A'	207	195	0.14	3.57	0.74	0.85
10	A'	163	154	0.02	1.56	0.63	0.77
11	A'	107	100	0.22	0.47	0.71	0.83
12	A"	3394	3198	0.74	53.20	0.75	0.86
13	A"	1328	1251	12.61	4.40	0.75	0.86
14	A"	1013	955	41.96	2.29	0.75	0.86
15	A"	713	672	54.92	14.47	0.75	0.86
16	A"	293	276	1.75	1.27	0.75	0.86
17	A"	172	162	0.20	1.52	0.75	0.86
18	A"	89	84	0.40	0.88	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.169	0.362	0.000
C2	-1.346	0.442	0.000
Br3	0.822	2.206	0.000
Br4	0.822	-0.542	1.588
Br5	0.822	-0.542	-1.588
Br6	-2.168	-1.315	0.000
H7	-1.682	0.961	0.898
H8	-1.682	0.961	-0.898

	C1	C2	Br3	Br4	Br5	Br6	H7	H8
C1		1.5176	1.9559	1.9401	1.9401	2.8772	2.1431	2.1431
C2	1.5176		2.7953	2.8617	2.8617	1.9397	1.0903	1.0903
Br3	1.9559	2.7953		3.1736	3.1736	4.6196	2.9371	2.9371
Br4	1.9401	2.8617	3.1736		3.1751	3.4729	3.0012	3.8351
Br5	1.9401	2.8617	3.1736	3.1751		3.4729	3.8351	3.0012
Br6	2.8772	1.9397	4.6196	3.4729	3.4729		2.4948	2.4948
H7	2.1431	1.0903	2.9371	3.0012	3.8351	2.4948		1.7955
H8	2.1431	1.0903	2.9371	3.8351	3.0012	2.4948	1.7955

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br6	115.486	C1	C2	H7	109.088
C1	C2	H8	109.088	C2	C1	Br3	105.458
C2	C1	Br4	111.675	C2	C1	Br5	111.675
Br3	C1	Br4	108.807	Br3	C1	Br5	108.807
Br4	C1	Br5	110.238	Br6	C2	H7	106.492
Br6	C2	H8	106.492	H7	C2	H8	110.098

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

using model chemistry: G3

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: G3

States and conformations

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