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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	-151.377482
Energy at 298.15K	-151.379786
HF Energy	-150.839450
Nuclear repulsion energy	36.912165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3809	3624	17.84	95.75	0.08	0.15
2	A	1424	1355	0.28	6.19	0.24	0.39
3	A	931	886	0.50	7.85	0.13	0.23
4	A	389	370	164.50	1.05	0.75	0.86
5	B	3809	3624	64.05	22.21	0.75	0.86
6	B	1318	1254	112.35	0.70	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.724	-0.059
O2	0.000	-0.724	-0.059
H3	0.790	0.887	0.470
H4	-0.790	-0.887	0.470

	O1	O2	H3	H4
O1		1.4485	0.9642	1.8706
O2	1.4485		1.8706	0.9642
H3	0.9642	1.8706		2.3753
H4	1.8706	0.9642	2.3753

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

using model chemistry: MP2=FULL/aug-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	-151.375721
Energy at 298.15K
HF Energy	-150.837366
Nuclear repulsion energy	36.763731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3829	3643	0.00
2	A_g	1520	1446	0.00
3	A_g	930	885	0.00
4	A_u	302i	287i	250.85
5	B_u	3838	3652	111.04
6	B_u	1247	1186	139.85

Atom	x (Å)	y (Å)
O1	0.000	0.730
O2	0.000	-0.730
H3	0.954	0.865
H4	-0.954	-0.865

	O1	O2	H3	H4
O1		1.4590	0.9633	1.8580
O2	1.4590		1.8580	0.9633
H3	0.9633	1.8580		2.5751
H4	1.8580	0.9633	2.5751

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

using model chemistry: MP2=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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