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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	-151.358611
Energy at 298.15K	-151.360884
HF Energy	-150.835398
Nuclear repulsion energy	36.750112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3810	3714
2	A	1437	1400
3	A	912	889
4	A	363	354
5	B	3809	3713
6	B	1324	1291

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.729	-0.058
O2	0.000	-0.729	-0.058
H3	0.797	0.889	0.460
H4	-0.797	-0.889	0.460

	O1	O2	H3	H4
O1		1.4577	0.9640	1.8763
O2	1.4577		1.8763	0.9640
H3	0.9640	1.8763		2.3878
H4	1.8763	0.9640	2.3878

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

using model chemistry: CCSD(T)/cc-pVTZ

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	-151.356938
Energy at 298.15K
HF Energy	-150.833396
Nuclear repulsion energy	36.600447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3835	3739
2	A_g	1528	1490
3	A_g	909	886
4	A_u	314i	306i
5	B_u	3842	3745
6	B_u	1241	1210

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

using model chemistry: CCSD(T)/cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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