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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	-151.238526
Energy at 298.15K	-151.240836
HF Energy	-150.818263
Nuclear repulsion energy	37.243665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3904	3729	11.28
2	A	1506	1439	0.00
3	A	991	946	1.16
4	A	379	362	207.71
5	B	3902	3727	49.05
6	B	1356	1295	104.87

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.716	-0.054
O2	0.000	-0.716	-0.054
H3	0.810	0.888	0.431
H4	-0.810	-0.888	0.431

	O1	O2	H3	H4
O1		1.4321	0.9593	1.8615
O2	1.4321		1.8615	0.9593
H3	0.9593	1.8615		2.4044
H4	1.8615	0.9593	2.4044

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

using model chemistry: CCD/6-311G**

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	-151.237086
Energy at 298.15K
HF Energy	-150.816769
Nuclear repulsion energy	37.099539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3926	3750	0.00
2	A_g	1577	1507	0.00
3	A_g	986	942	0.00
4	A_u	309i	295i	310.09
5	B_u	3931	3754	88.38
6	B_u	1286	1229	135.94

Atom	x (Å)	y (Å)
O1	0.000	0.721
O2	0.000	-0.721
H3	0.947	0.871
H4	-0.947	-0.871

	O1	O2	H3	H4
O1		1.4418	0.9585	1.8519
O2	1.4418		1.8519	0.9585
H3	0.9585	1.8519		2.5726
H4	1.8519	0.9585	2.5726

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

using model chemistry: CCD/6-311G**

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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