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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	-151.179411
Energy at 298.15K	-151.181701
HF Energy	-150.779866
Nuclear repulsion energy	36.582125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3846	3592	11.47
2	A	1463	1367	0.06
3	A	924	863	1.14
4	A	381	356	227.18
5	B	3847	3592	59.56
6	B	1319	1232	105.01

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.732	-0.053
O2	0.000	-0.732	-0.053
H3	0.824	0.898	0.427
H4	-0.824	-0.898	0.427

	O1	O2	H3	H4
O1		1.4640	0.9679	1.8881
O2	1.4640		1.8881	0.9679
H3	0.9679	1.8881		2.4368
H4	1.8881	0.9679	2.4368

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

using model chemistry: CCSD/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	-151.178000
Energy at 298.15K
HF Energy	-150.778191
Nuclear repulsion energy	36.437629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3868	3612	0.00
2	A_g	1541	1439	0.00
3	A_g	918	857	0.00
4	A_u	312i	292i	316.36
5	B_u	3875	3619	95.76
6	B_u	1247	1165	137.86

Atom	x (Å)	y (Å)
O1	0.000	0.737
O2	0.000	-0.737
H3	0.957	0.880
H4	-0.957	-0.880

	O1	O2	H3	H4
O1		1.4743	0.9671	1.8786
O2	1.4743		1.8786	0.9671
H3	0.9671	1.8786		2.5991
H4	1.8786	0.9671	2.5991

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

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

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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