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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	-151.248659
Energy at 298.15K	-151.250930
HF Energy	-150.798303
Nuclear repulsion energy	36.228986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3753	3753
2	A	1406	1406
3	A	832	832
4	A	384	384
5	B	3753	3753
6	B	1298	1298

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.742	-0.059
O2	0.000	-0.742	-0.059
H3	0.799	0.897	0.471
H4	-0.799	-0.897	0.471

	O1	O2	H3	H4
O1		1.4832	0.9714	1.8987
O2	1.4832		1.8987	0.9714
H3	0.9714	1.8987		2.4033
H4	1.8987	0.9714	2.4033

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

using model chemistry: QCISD(TQ)=FULL/aug-cc-pVDZ

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	-151.246847
Energy at 298.15K
HF Energy	-150.796167
Nuclear repulsion energy	36.072754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3776	3776
2	A_g	1509	1509
3	A_g	827	827
4	A_u	306i	306i
5	B_u	3786	3786
6	B_u	1221	1221

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

using model chemistry: QCISD(TQ)=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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