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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	-151.310925
Energy at 298.15K	-151.313170
HF Energy	-150.832633
Nuclear repulsion energy	36.532361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3803	3635
2	A	1434	1371
3	A	887	848
4	A	347	331
5	B	3802	3635
6	B	1272	1216

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.734	-0.051
O2	0.000	-0.734	-0.051
H3	0.835	0.888	0.412
H4	-0.835	-0.888	0.412

	O1	O2	H3	H4
O1		1.4687	0.9668	1.8824
O2	1.4687		1.8824	0.9668
H3	0.9668	1.8824		2.4373
H4	1.8824	0.9668	2.4373

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

using model chemistry: CCSD(T)=FULL/TZVP

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	-151.309770
Energy at 298.15K
HF Energy	-150.831230
Nuclear repulsion energy	36.399955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3821	3653
2	A_g	1504	1437
3	A_g	882	843
4	A_u	293i	280i
5	B_u	3827	3659
6	B_u	1222	1168

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

using model chemistry: CCSD(T)=FULL/TZVP

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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