	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: TPSSh/3-21G

19 10 17 12 22

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A
1	2	no	CS	¹A^'
1	3	no	C2V	¹A₁

Conformer 1 (C2)

Jump to S1C2 S1C3

Energy calculated at TPSSh/3-21G

	hartrees
Energy at 0K	-224.017996
Energy at 298.15K	-224.023654
HF Energy	-224.017996
Nuclear repulsion energy	122.347006

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at TPSSh/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3677	3562	23.01
2	A	3546	3435	2.89
3	A	1755	1701	296.22
4	A	1681	1628	1.60
5	A	1156	1120	0.81
6	A	942	913	5.09
7	A	475	461	2.94
8	A	452	438	2.32
9	A	110	106	13.83
10	B	3674	3559	35.80
11	B	3536	3425	31.30
12	B	1658	1606	157.52
13	B	1408	1364	287.30
14	B	999	968	20.97
15	B	778	754	91.31
16	B	578	560	72.29
17	B	542	525	13.16
18	B	417	404	607.46

Unscaled Zero Point Vibrational Energy (zpe) 13691.1 cm^-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 13264.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at TPSSh/3-21G

A	B	C
0.35947	0.34480	0.17611

See section I.F.4 to change rotational constant units

Geometric Data calculated at TPSSh/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.147
O2	0.000	0.000	1.392
N3	0.000	1.160	-0.612
N4	0.000	-1.160	-0.612
H5	0.021	2.038	-0.107
H6	0.134	1.175	-1.617
H7	-0.021	-2.038	-0.107
H8	-0.134	-1.175	-1.617

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2453	1.3866	1.3866	2.0538	2.1232	2.0538	2.1232
O2	1.2453		2.3161	2.3161	2.5301	3.2329	2.5301	3.2329
N3	1.3866	2.3161		2.3205	1.0129	1.0135	3.2379	2.5452
N4	1.3866	2.3161	2.3205		3.2379	2.5452	1.0129	1.0135
H5	2.0538	2.5301	1.0129	3.2379		1.7428	4.0761	3.5528
H6	2.1232	3.2329	1.0135	2.5452	1.7428		3.5528	2.3643
H7	2.0538	2.5301	3.2379	1.0129	4.0761	3.5528		1.7428
H8	2.1232	3.2329	2.5452	1.0135	3.5528	2.3643	1.7428

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.867	C1	N3	H6	123.672
C1	N4	H7	116.867	C1	N4	H8	123.672
O2	C1	N3	123.201	O2	C1	N4	123.201
N3	C1	N4	113.598	H5	N3	H6	118.651
H7	N4	H8	118.651

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.849
2	O	-0.538
3	N	-0.791
4	N	-0.791
5	H	0.330
6	H	0.306
7	H	0.330
8	H	0.306

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-4.439	4.439
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	1.107	0.019	0.000
y	0.019	4.240	0.000
z	0.000	0.000	4.444

<r²> (average value of r²) Å²

<r²>	69.488
(<r²>)^1/2	8.336

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at TPSSh/3-21G

	hartrees
Energy at 0K	-224.017994
Energy at 298.15K	-224.023522
HF Energy	-224.017994
Nuclear repulsion energy	122.364603

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at TPSSh/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3681	3566	23.42
2	A'	3550	3439	2.92
3	A'	1754	1699	299.11
4	A'	1681	1629	1.78
5	A'	1155	1119	0.75
6	A'	943	914	5.20
7	A'	780	755	89.31
8	A'	582	563	52.35
9	A'	475	460	3.22
10	A'	420	407	647.07
11	A"	3678	3563	36.78
12	A"	3539	3429	31.94
13	A"	1657	1605	160.04
14	A"	1409	1365	290.01
15	A"	994	963	19.25
16	A"	542	525	13.05
17	A"	447	433	0.00
18	A"	40	38	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13662.6 cm^-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 13236.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at TPSSh/3-21G

A	B	C
0.35991	0.34473	0.17608

See section I.F.4 to change rotational constant units

Geometric Data calculated at TPSSh/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.146	0.000
O2	-0.000	1.392	0.000
N3	0.000	-0.611	1.161
N4	0.000	-0.611	-1.161
H5	-0.001	-0.107	2.039
H6	-0.000	-1.624	1.178
H7	-0.001	-0.107	-2.039
H8	-0.000	-1.624	-1.178

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2457	1.3857	1.3857	2.0544	2.1265	2.0544	2.1265
O2	1.2457		2.3147	2.3147	2.5303	3.2378	2.5303	3.2378
N3	1.3857	2.3147		2.3212	1.0126	1.0131	3.2388	2.5490
N4	1.3857	2.3147	2.3212		3.2388	2.5490	1.0126	1.0131
H5	2.0544	2.5303	1.0126	3.2388		1.7440	4.0775	3.5570
H6	2.1265	3.2378	1.0131	2.5490	1.7440		3.5570	2.3569
H7	2.0544	2.5303	3.2388	1.0126	4.0775	3.5570		1.7440
H8	2.1265	3.2378	2.5490	1.0131	3.5570	2.3569	1.7440

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.023	C1	N3	H6	124.129
C1	N4	H7	117.023	C1	N4	H8	124.129
O2	C1	N3	123.118	O2	C1	N4	123.118
N3	C1	N4	113.764	H5	N3	H6	118.848
H7	N4	H8	118.848

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.854
2	O	-0.540
3	N	-0.793
4	N	-0.793
5	H	0.330
6	H	0.306
7	H	0.330
8	H	0.306

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.001	-4.680	0.000	4.680
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	1.087	-0.000	0.000
y	-0.000	4.446	0.000
z	0.000	0.000	4.240

<r²> (average value of r²) Å²

<r²>	69.478
(<r²>)^1/2	8.335

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at TPSSh/3-21G

	hartrees
Energy at 0K	-224.017994
Energy at 298.15K	-224.023495
HF Energy	-224.017994
Nuclear repulsion energy	122.361291

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at TPSSh/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3681	3567	23.43
2	A₁	3550	3439	2.91
3	A₁	1755	1700	300.01
4	A₁	1681	1629	1.33
5	A₁	1156	1120	0.72
6	A₁	943	913	5.26
7	A₁	475	460	3.21
8	A₂	446	432	0.00
9	A₂	27	26	0.00
10	B₁	780	755	89.15
11	B₁	581	563	51.83
12	B₁	419	406	647.90
13	B₂	3678	3563	36.70
14	B₂	3540	3429	31.99
15	B₂	1657	1605	159.47
16	B₂	1408	1364	290.21
17	B₂	994	963	19.45
18	B₂	542	525	13.02

Unscaled Zero Point Vibrational Energy (zpe) 13655.5 cm^-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 13229.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at TPSSh/3-21G

A	B	C
0.35987	0.34470	0.17606

See section I.F.4 to change rotational constant units

Geometric Data calculated at TPSSh/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.147
O2	0.000	1.392
N3	1.161	-0.611
N4	-1.161	-0.611
H5	2.039	-0.107
H6	1.178	-1.624
H7	-2.039	-0.107
H8	-1.178	-1.624

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2453	1.3860	1.3860	2.0548	2.1265	2.0548	2.1265
O2	1.2453		2.3149	2.3149	2.5308	3.2376	2.5308	3.2376
N3	1.3860	2.3149		2.3213	1.0126	1.0131	3.2391	2.5485
N4	1.3860	2.3149	2.3213		3.2391	2.5485	1.0126	1.0131
H5	2.0548	2.5308	1.0126	3.2391		1.7441	4.0781	3.5565
H6	2.1265	3.2376	1.0131	2.5485	1.7441		3.5565	2.3557
H7	2.0548	2.5308	3.2391	1.0126	4.0781	3.5565		1.7441
H8	2.1265	3.2376	2.5485	1.0131	3.5565	2.3557	1.7441

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.035	C1	N3	H6	124.105
C1	N4	H7	117.035	C1	N4	H8	124.105
O2	C1	N3	123.133	O2	C1	N4	123.133
N3	C1	N4	113.733	H5	N3	H6	118.860
H7	N4	H8	118.860

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.854
2	O	-0.540
3	N	-0.793
4	N	-0.793
5	H	0.330
6	H	0.306
7	H	0.330
8	H	0.306

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-4.251	4.251
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	1.087	0.000	0.000
y	0.000	4.240	0.000
z	0.000	0.000	4.445

<r²> (average value of r²) Å²

<r²>	69.483
(<r²>)^1/2	8.336

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: TPSSh/3-21G

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)