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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g
1	2	no	C2	¹A

	hartrees
Energy at 0K	-5201.242031
Energy at 298.15K
HF Energy	-5201.086628
Nuclear repulsion energy	415.458460

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_g	3151	3151	0.00	126.62	0.08	0.15
2	A_g	1557	1557	0.00	22.17	0.75	0.86
3	A_g	1333	1333	0.00	24.70	0.43	0.60
4	A_g	1036	1036	0.00	12.41	0.71	0.83
5	A_g	694	694	0.00	75.51	0.29	0.45
6	A_g	194	194	0.00	4.43	0.32	0.49
7	A_u	3235	3235	0.77	0.00	0.00	0.00
8	A_u	1152	1152	3.26	0.00	0.00	0.00
9	A_u	789	789	6.61	0.00	0.00	0.00
10	A_u	107	107	4.03	0.00	0.00	0.00
11	B_g	3212	3212	0.00	85.99	0.75	0.86
12	B_g	1345	1345	0.00	10.33	0.75	0.86
13	B_g	967	967	0.00	9.65	0.75	0.86
14	B_u	3159	3159	5.49	0.00	0.00	0.00
15	B_u	1559	1559	11.17	0.00	0.00	0.00
16	B_u	1262	1262	46.88	0.00	0.00	0.00
17	B_u	623	623	60.77	0.00	0.00	0.00
18	B_u	183	183	6.75	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.502	0.572	0.000
C2	-0.502	-0.572	0.000
Br3	-0.502	2.270	0.000
Br4	0.502	-2.270	0.000
H5	1.120	0.566	0.895
H6	1.120	0.566	-0.895
H7	-1.120	-0.566	0.895
H8	-1.120	-0.566	-0.895

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5218	1.9730	2.8424	1.0871	1.0871	2.1734	2.1734
C2	1.5218		2.8424	1.9730	2.1734	2.1734	1.0871	1.0871
Br3	1.9730	2.8424		4.6505	2.5171	2.5171	3.0373	3.0373
Br4	2.8424	1.9730	4.6505		3.0373	3.0373	2.5171	2.5171
H5	1.0871	2.1734	2.5171	3.0373		1.7892	2.5087	3.0813
H6	1.0871	2.1734	2.5171	3.0373	1.7892		3.0813	2.5087
H7	2.1734	1.0871	3.0373	2.5171	2.5087	3.0813		1.7892
H8	2.1734	1.0871	3.0373	2.5171	3.0813	2.5087	1.7892

All results from a given calculation for CH₂BrCH₂Br (Ethane, 1,2-dibromo-)

using model chemistry: B2PLYP=FULL/3-21G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	108.149	C1	C2	H7	111.743
C1	C2	H8	111.743	C2	C1	Br3	108.149
C2	C1	H5	111.743	C2	C1	H6	111.743
Br3	C1	H5	107.098	Br3	C1	H6	107.098
Br4	C2	H7	107.098	Br4	C2	H8	107.098
H5	C1	H6	110.752	H7	C2	H8	110.752

	hartrees
Energy at 0K	-5201.238811
Energy at 298.15K
HF Energy	-5201.083053
Nuclear repulsion energy	455.960129

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	3191	3191	0.06	91.84	0.75	0.86
2	A	3130	3130	13.36	176.82	0.02	0.04
3	A	1540	1540	0.08	8.22	0.70	0.82
4	A	1359	1359	20.08	4.65	0.69	0.82
5	A	1225	1225	2.72	19.61	0.75	0.86
6	A	1019	1019	0.94	3.39	0.75	0.85
7	A	939	939	9.32	7.51	0.53	0.69
8	A	582	582	7.96	17.55	0.09	0.17
9	A	227	227	0.97	0.90	0.35	0.52
10	A	82	82	0.17	0.89	0.72	0.84
11	B	3206	3206	1.61	27.20	0.75	0.86
12	B	3123	3123	1.61	53.00	0.75	0.86
13	B	1543	1543	14.10	21.56	0.75	0.86
14	B	1343	1343	44.65	0.48	0.75	0.86
15	B	1176	1176	2.46	7.22	0.75	0.86
16	B	871	871	18.09	0.83	0.75	0.86
17	B	618	618	8.82	10.15	0.75	0.86
18	B	363	363	6.07	3.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.308	0.697	1.234
C2	-0.308	-0.697	1.234
Br3	-0.308	1.746	-0.306
Br4	0.308	-1.746	-0.306
H5	-0.001	1.245	2.125
H6	1.393	0.652	1.173
H7	0.001	-1.245	2.125
H8	-1.393	-0.652	1.173

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5243	1.9620	2.8875	1.0908	1.0879	2.1589	2.1718
C2	1.5243		2.8875	1.9620	2.1589	2.1718	1.0908	1.0879
Br3	1.9620	2.8875		3.5453	2.5008	2.5056	3.8664	3.0186
Br4	2.8875	1.9620	3.5453		3.8664	3.0186	2.5008	2.5056
H5	1.0908	2.1589	2.5008	3.8664		1.7892	2.4901	2.5383
H6	1.0879	2.1718	2.5056	3.0186	1.7892		2.5383	3.0761
H7	2.1589	1.0908	3.8664	2.5008	2.4901	2.5383		1.7892
H8	2.1718	1.0879	3.0186	2.5056	2.5383	3.0761	1.7892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	111.222	C1	C2	H7	110.189
C1	C2	H8	111.401	C2	C1	Br3	111.222
C2	C1	H5	110.189	C2	C1	H6	111.401
Br3	C1	H5	106.489	Br3	C1	H6	106.964
Br4	C2	H7	106.489	Br4	C2	H8	106.964
H5	C1	H6	110.420	H7	C2	H8	110.420

All results from a given calculation for CH2BrCH2Br (Ethane, 1,2-dibromo-)

using model chemistry: B2PLYP=FULL/3-21G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₂BrCH₂Br (Ethane, 1,2-dibromo-)