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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	-151.256271
Energy at 298.15K	-151.258588
HF Energy	-150.785838
Nuclear repulsion energy	37.076900

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3852	3642	12.69
2	A	1479	1398	0.28
3	A	959	907	0.92
4	A	394	373	165.65
5	B	3852	3642	46.39
6	B	1378	1303	113.96

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.713	-0.059
O2	0.000	-0.713	-0.059
H3	0.777	0.898	0.475
H4	-0.777	-0.898	0.475

	O1	O2	H3	H4
O1		1.4250	0.9611	1.8661
O2	1.4250		1.8661	0.9611
H3	0.9611	1.8661		2.3745
H4	1.8661	0.9611	2.3745

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

using model chemistry: CCSD/6-31G(2df,p)

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	-151.254454
Energy at 298.15K
HF Energy	-150.783651
Nuclear repulsion energy	36.908486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3881	3669	0.00
2	A_g	1582	1496	0.00
3	A_g	957	905	0.00
4	A_u	304i	288i	262.98
5	B_u	3890	3678	91.39
6	B_u	1285	1215	143.78

Atom	x (Å)	y (Å)
O1	0.000	0.726
O2	0.000	-0.726
H3	0.950	0.870
H4	-0.950	-0.870

	O1	O2	H3	H4
O1		1.4515	0.9609	1.8570
O2	1.4515		1.8570	0.9609
H3	0.9609	1.8570		2.5761
H4	1.8570	0.9609	2.5761

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

using model chemistry: CCSD/6-31G(2df,p)

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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