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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	-151.497843
Energy at 298.15K	-151.500093
HF Energy	-151.349971
Nuclear repulsion energy	36.670767

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	3794	3621	11.70	87.10	0.18	0.31
2	A	1442	1376	0.00	8.29	0.66	0.80
3	A	925	882	1.11	16.53	0.25	0.40
4	A	342	326	231.44	3.51	0.75	0.86
5	B	3794	3620	59.63	31.17	0.75	0.86
6	B	1280	1221	101.27	1.86	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.730	-0.051
O2	0.000	-0.730	-0.051
H3	0.835	0.892	0.408
H4	-0.835	-0.892	0.408

	O1	O2	H3	H4
O1		1.4605	0.9661	1.8812
O2	1.4605		1.8812	0.9661
H3	0.9661	1.8812		2.4433
H4	1.8812	0.9661	2.4433

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

using model chemistry: B2PLYP=FULL/TZVP

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	-151.496865
Energy at 298.15K
HF Energy	-151.348856
Nuclear repulsion energy	36.551967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3815	3640	0.00
2	A_g	1514	1445	0.00
3	A_g	925	882	0.00
4	A_u	266i	254i	320.33
5	B_u	3821	3646	96.94
6	B_u	1226	1170	130.46

Atom	x (Å)	y (Å)
O1	0.000	0.735
O2	0.000	-0.735
H3	0.955	0.876
H4	-0.955	-0.876

	O1	O2	H3	H4
O1		1.4690	0.9654	1.8720
O2	1.4690		1.8720	0.9654
H3	0.9654	1.8720		2.5913
H4	1.8720	0.9654	2.5913

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

using model chemistry: B2PLYP=FULL/TZVP

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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