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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	-151.342661
Energy at 298.15K	-151.344976
HF Energy	-150.845980
Nuclear repulsion energy	37.265459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3905	3905	16.48
2	A	1487	1487	0.11
3	A	1001	1001	0.68
4	A	384	384	179.65
5	B	3904	3904	64.02
6	B	1376	1376	108.66

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.716	-0.057
O2	0.000	-0.716	-0.057
H3	0.786	0.893	0.460
H4	-0.786	-0.893	0.460

	O1	O2	H3	H4
O1		1.4316	0.9576	1.8635
O2	1.4316		1.8635	0.9576
H3	0.9576	1.8635		2.3792
H4	1.8635	0.9576	2.3792

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

using model chemistry: MP3/Def2TZVPP

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	-151.340885
Energy at 298.15K
HF Energy	-150.844126
Nuclear repulsion energy	37.125973

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3929	3929	0.00
2	A_g	1579	1579	0.00
3	A_g	999	999	0.00
4	A_u	323i	323i	275.29
5	B_u	3937	3937	114.42
6	B_u	1286	1286	136.95

Atom	x (Å)	y (Å)
O1	0.000	0.721
O2	0.000	-0.721
H3	0.944	0.872
H4	-0.944	-0.872

	O1	O2	H3	H4
O1		1.4414	0.9565	1.8516
O2	1.4414		1.8516	0.9565
H3	0.9565	1.8516		2.5709
H4	1.8516	0.9565	2.5709

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

using model chemistry: MP3/Def2TZVPP

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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