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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	-151.519464
Energy at 298.15K	-151.521751
HF Energy	-151.350883
Nuclear repulsion energy	36.843222

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	3801	3633	13.55	76.10	0.15	0.26
2	A	1441	1378	0.31	5.80	0.53	0.70
3	A	941	900	0.92	12.75	0.22	0.36
4	A	369	353	174.14	5.35	0.75	0.86
5	B	3800	3632	53.67	30.16	0.75	0.86
6	B	1326	1267	106.87	1.68	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.726	-0.057
O2	0.000	-0.726	-0.057
H3	0.798	0.893	0.458
H4	-0.798	-0.893	0.458

	O1	O2	H3	H4
O1		1.4519	0.9638	1.8766
O2	1.4519		1.8766	0.9638
H3	0.9638	1.8766		2.3944
H4	1.8766	0.9638	2.3944

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

using model chemistry: B2PLYP=FULL/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	-151.517942
Energy at 298.15K
HF Energy	-151.349171
Nuclear repulsion energy	36.694927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3828	3658	0.00
2	A_g	1534	1466	0.00
3	A_g	942	900	0.00
4	A_u	294i	281i	269.25
5	B_u	3834	3664	99.22
6	B_u	1244	1189	135.75

Atom	x (Å)	y (Å)
O1	0.000	0.731
O2	0.000	-0.731
H3	0.952	0.871
H4	-0.952	-0.871

	O1	O2	H3	H4
O1		1.4627	0.9627	1.8643
O2	1.4627		1.8643	0.9627
H3	0.9627	1.8643		2.5817
H4	1.8643	0.9627	2.5817

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

using model chemistry: B2PLYP=FULL/cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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