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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A
1	2	no	C2h	¹A_g

	hartrees
Energy at 0K	-151.247688
Energy at 298.15K	-151.249966
HF Energy	-150.798667
Nuclear repulsion energy	36.288089

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3755	3647
2	A	1410	1370
3	A	842	818
4	A	387	375
5	B	3755	3647
6	B	1302	1265

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.740	-0.059
O2	0.000	-0.740	-0.059
H3	0.798	0.898	0.472
H4	-0.798	-0.898	0.472

	O1	O2	H3	H4
O1		1.4797	0.9713	1.8972
O2	1.4797		1.8972	0.9713
H3	0.9713	1.8972		2.4017
H4	1.8972	0.9713	2.4017

All results from a given calculation for H₂O₂ (Hydrogen peroxide)

using model chemistry: CCSD(T)=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

	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	-151.245835
Energy at 298.15K
HF Energy	-150.796546
Nuclear repulsion energy	36.132219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3779	3670
2	A_g	1513	1470
3	A_g	837	813
4	A_u	308i	299i
5	B_u	3789	3680
6	B_u	1224	1188

All results from a given calculation for H2O2 (Hydrogen peroxide)

using model chemistry: CCSD(T)=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

All results from a given calculation for H₂O₂ (Hydrogen peroxide)