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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	-151.555922
Energy at 298.15K	-151.558242
HF Energy	-151.555922
Nuclear repulsion energy	37.261050

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	3825	3661	14.22	77.58	0.14	0.25
2	A	1458	1395	0.40	5.83	0.53	0.70
3	A	1002	959	1.01	13.49	0.24	0.38
4	A	388	371	169.88	5.37	0.75	0.86
5	B	3824	3660	52.66	31.22	0.75	0.86
6	B	1347	1290	102.95	1.82	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.715	-0.058
O2	0.000	-0.715	-0.058
H3	0.784	0.896	0.467
H4	-0.784	-0.896	0.467

	O1	O2	H3	H4
O1		1.4292	0.9614	1.8667
O2	1.4292		1.8667	0.9614
H3	0.9614	1.8667		2.3812
H4	1.8667	0.9614	2.3812

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

using model chemistry: B1B95/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	-151.554189
Energy at 298.15K
HF Energy	-151.554189
Nuclear repulsion energy	37.109274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3861	3696	0.00
2	A_g	1553	1486	0.00
3	A_g	1004	961	0.00
4	A_u	302i	289i	270.61
5	B_u	3868	3702	106.17
6	B_u	1257	1203	133.90

Atom	x (Å)	y (Å)
O1	0.000	0.720
O2	0.000	-0.720
H3	0.948	0.872
H4	-0.948	-0.872

	O1	O2	H3	H4
O1		1.4403	0.9599	1.8530
O2	1.4403		1.8530	0.9599
H3	0.9599	1.8530		2.5759
H4	1.8530	0.9599	2.5759

Number	Element	Mulliken
1	O	-0.241
2	O	-0.241
3	H	0.241
4	H	0.241

	x	y	z	Total
	0.000	0.000	1.809	1.809
CHELPG
AIM
ESP

	x	y	z
x	1.590	0.278	0.000
y	0.278	2.302	0.000
z	0.000	0.000	1.303

<r²>	18.197
(<r²>)^1/2	4.266

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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