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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	-5223.878743
Energy at 298.15K
HF Energy	-5223.023880
Nuclear repulsion energy	420.311504

Atom	x (Å)	y (Å)	z (Å)
C1	0.490	0.573	0.000
C2	-0.490	-0.573	0.000
Br3	-0.490	2.247	0.000
Br4	0.490	-2.247	0.000
H5	1.112	0.572	0.888
H6	1.112	0.572	-0.888
H7	-1.112	-0.572	0.888
H8	-1.112	-0.572	-0.888

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5082	1.9395	2.8200	1.0845	1.0845	2.1605	2.1605
C2	1.5082		2.8200	1.9395	2.1605	2.1605	1.0845	1.0845
Br3	1.9395	2.8200		4.5993	2.4824	2.4824	3.0200	3.0200
Br4	2.8200	1.9395	4.5993		3.0200	3.0200	2.4824	2.4824
H5	1.0845	2.1605	2.4824	3.0200		1.7763	2.5015	3.0680
H6	1.0845	2.1605	2.4824	3.0200	1.7763		3.0680	2.5015
H7	2.1605	1.0845	3.0200	2.4824	2.5015	3.0680		1.7763
H8	2.1605	1.0845	3.0200	2.4824	3.0680	2.5015	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	109.114	C1	C2	H7	111.835
C1	C2	H8	111.835	C2	C1	Br3	109.114
C2	C1	H5	111.835	C2	C1	H6	111.835
Br3	C1	H5	106.924	Br3	C1	H6	106.924
Br4	C2	H7	106.924	Br4	C2	H8	106.924
H5	C1	H6	109.963	H7	C2	H8	109.963

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

using model chemistry: CCD/aug-cc-pVTZ

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-5223.875780
Energy at 298.15K
HF Energy	-5223.019684
Nuclear repulsion energy	455.311869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3044	0.08
2	A	3123	2989	14.61
3	A	1500	1436	0.37
4	A	1342	1284	16.61
5	A	1226	1174	0.72
6	A	1065	1020	0.48
7	A	936	896	5.42
8	A	594	569	5.60
9	A	230	220	0.98
10	A	82	79	0.23
11	B	3193	3055	0.65
12	B	3116	2982	2.23
13	B	1495	1430	11.06
14	B	1318	1262	56.11
15	B	1152	1102	1.47
16	B	875	837	13.29
17	B	631	603	9.85
18	B	364	348	4.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.311	0.688	1.175
C2	-0.311	-0.688	1.175
Br3	-0.311	1.781	-0.292
Br4	0.311	-1.781	-0.292
H5	0.033	1.216	2.083
H6	1.392	0.639	1.095
H7	-0.033	-1.216	2.083
H8	-1.392	-0.639	1.095

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5098	1.9325	2.8717	1.0872	1.0852	2.1373	2.1609
C2	1.5098		2.8717	1.9325	2.1373	2.1609	1.0872	1.0852
Br3	1.9325	2.8717		3.6162	2.4660	2.4760	3.8343	2.9917
Br4	2.8717	1.9325	3.6162		3.8343	2.9917	2.4660	2.4760
H5	1.0872	2.1373	2.4660	3.8343		1.7768	2.4327	2.5397
H6	1.0852	2.1609	2.4760	2.9917	1.7768		2.5397	3.0641
H7	2.1373	1.0872	3.8343	2.4660	2.4327	2.5397		1.7768
H8	2.1609	1.0852	2.9917	2.4760	2.5397	3.0641	1.7768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.495	C1	C2	H7	109.702
C1	C2	H8	111.713	C2	C1	Br3	112.495
C2	C1	H5	109.702	C2	C1	H6	111.713
Br3	C1	H5	106.089	Br3	C1	H6	106.890
Br4	C2	H7	106.089	Br4	C2	H8	106.890
H5	C1	H6	109.759	H7	C2	H8	109.759

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

using model chemistry: CCD/aug-cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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