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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	-151.189828
Energy at 298.15K	-151.192081
HF Energy	-150.778110
Nuclear repulsion energy	36.269679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3816	3661
2	A	1434	1376
3	A	863	828
4	A	363	348
5	B	3816	3662
6	B	1286	1234

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.741	-0.052
O2	0.000	-0.741	-0.052
H3	0.833	0.895	0.420
H4	-0.833	-0.895	0.420

	O1	O2	H3	H4
O1		1.4816	0.9700	1.8958
O2	1.4816		1.8958	0.9700
H3	0.9700	1.8958		2.4461
H4	1.8958	0.9700	2.4461

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

using model chemistry: CCSD(T)/6-31+G**

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	-151.188523
Energy at 298.15K
HF Energy	-150.776370
Nuclear repulsion energy	36.124019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3835	3680
2	A_g	1509	1448
3	A_g	855	821
4	A_u	307i	294i
5	B_u	3842	3687
6	B_u	1221	1172

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

using model chemistry: CCSD(T)/6-31+G**

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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