CCCBDB calculation results Page

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

Conformer 1 (C2)

Jump to S1C2 S1C3

Energy calculated at mPW1PW91/6-31G

	hartrees
Energy at 0K	-225.136388
Energy at 298.15K	-225.142396
HF Energy	-225.136388
Nuclear repulsion energy	123.139696

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 mPW1PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3822	3617	42.20
2	A	3682	3486	6.24
3	A	1777	1682	405.89
4	A	1695	1605	3.96
5	A	1173	1111	1.52
6	A	997	944	4.21
7	A	525	497	0.00
8	A	488	462	3.70
9	A	210	199	0.00
10	B	3819	3615	40.18
11	B	3674	3478	61.33
12	B	1683	1593	264.79
13	B	1500	1420	263.53
14	B	1038	983	8.32
15	B	790	748	179.81
16	B	587	556	200.25
17	B	566	535	14.69
18	B	517	489	519.59

Unscaled Zero Point Vibrational Energy (zpe) 14270.8 cm^-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 13508.8 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 mPW1PW91/6-31G

A	B	C
0.36868	0.34505	0.17824

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

Geometric Data calculated at mPW1PW91/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.131
O2	0.000	0.000	1.378
N3	0.000	1.161	-0.602
N4	0.000	-1.161	-0.602
H5	0.003	2.023	-0.089
H6	-0.003	1.193	-1.604
H7	-0.003	-2.023	-0.089
H8	0.003	-1.193	-1.604

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2470	1.3726	1.3726	2.0349	2.1058	2.0349	2.1058
O2	1.2470		2.2947	2.2947	2.4988	3.2119	2.4988	3.2119
N3	1.3726	2.2947		2.3216	1.0030	1.0030	3.2247	2.5588
N4	1.3726	2.2947	2.3216		3.2247	2.5588	1.0030	1.0030
H5	2.0349	2.4988	1.0030	3.2247		1.7273	4.0459	3.5554
H6	2.1058	3.2119	1.0030	2.5588	1.7273		3.5554	2.3869
H7	2.0349	2.4988	3.2247	1.0030	4.0459	3.5554		1.7273
H8	2.1058	3.2119	2.5588	1.0030	3.5554	2.3869	1.7273

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.012	C1	N3	H6	124.118
C1	N4	H7	117.012	C1	N4	H8	124.118
O2	C1	N3	122.253	O2	C1	N4	122.253
N3	C1	N4	115.494	H5	N3	H6	118.870
H7	N4	H8	118.870

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.706
2	O	-0.501
3	N	-0.802
4	N	-0.802
5	H	0.362
6	H	0.337
7	H	0.362
8	H	0.337

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	-4.710	4.710
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.735	0.011	0.000
y	0.011	-15.925	0.000
z	0.000	0.000	-24.103

Traceless
	x	y	z
x	-5.721	0.011	0.000
y	0.011	8.994	0.000
z	0.000	0.000	-3.273

Polar
3z²-r²	-6.546
x²-y²	-9.810
xy	0.011
xz	0.000
yz	0.000

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

	x	y	z
x	1.461	0.002	0.000
y	0.002	4.362	0.000
z	0.000	0.000	4.726

<r²> (average value of r²) Å²

<r²>	69.109
(<r²>)^1/2	8.313

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at mPW1PW91/6-31G

	hartrees
Energy at 0K	-225.136388
Energy at 298.15K	-225.142396
HF Energy	-225.136388
Nuclear repulsion energy	123.135986

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 mPW1PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3822	3617	42.24
2	A'	3682	3485	6.21
3	A'	1777	1682	406.03
4	A'	1695	1604	3.81
5	A'	1173	1111	1.53
6	A'	997	944	4.22
7	A'	790	748	179.67
8	A'	587	556	197.15
9	A'	517	489	522.94
10	A'	488	462	3.69
11	A"	3819	3615	40.21
12	A"	3674	3478	61.35
13	A"	1683	1593	264.49
14	A"	1500	1420	263.65
15	A"	1038	983	8.37
16	A"	566	535	14.68
17	A"	525	497	0.00
18	A"	210	199	0.00

Unscaled Zero Point Vibrational Energy (zpe) 14270.2 cm^-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 13508.2 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 mPW1PW91/6-31G

A	B	C
0.36868	0.34500	0.17822

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

Geometric Data calculated at mPW1PW91/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.131	0.000
O2	0.000	1.378	0.000
N3	0.000	-0.602	1.161
N4	0.000	-0.602	-1.161
H5	-0.000	-0.089	2.023
H6	-0.000	-1.604	1.193
H7	-0.000	-0.089	-2.023
H8	-0.000	-1.604	-1.193

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2470	1.3727	1.3727	2.0349	2.1057	2.0349	2.1057
O2	1.2470		2.2948	2.2948	2.4988	3.2118	2.4988	3.2118
N3	1.3727	2.2948		2.3218	1.0030	1.0030	3.2249	2.5587
N4	1.3727	2.2948	2.3218		3.2249	2.5587	1.0030	1.0030
H5	2.0349	2.4988	1.0030	3.2249		1.7276	4.0460	3.5553
H6	2.1057	3.2118	1.0030	2.5587	1.7276		3.5553	2.3864
H7	2.0349	2.4988	3.2249	1.0030	4.0460	3.5553		1.7276
H8	2.1057	3.2118	2.5587	1.0030	3.5553	2.3864	1.7276

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.009	C1	N3	H6	124.097
C1	N4	H7	117.009	C1	N4	H8	124.097
O2	C1	N3	122.251	O2	C1	N4	122.251
N3	C1	N4	115.498	H5	N3	H6	118.894
H7	N4	H8	118.894

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.706
2	O	-0.501
3	N	-0.802
4	N	-0.802
5	H	0.362
6	H	0.337
7	H	0.362
8	H	0.337

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

	x	y	z	Total
	-0.001	-4.709	0.000	4.709
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.736	0.001	0.000
y	0.001	-24.103	0.000
z	0.000	0.000	-15.927

Traceless
	x	y	z
x	-5.721	0.001	0.000
y	0.001	-3.272	0.000
z	0.000	0.000	8.992

Polar
3z²-r²	17.985
x²-y²	-1.633
xy	0.001
xz	0.000
yz	0.000

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

	x	y	z
x	1.461	0.000	0.000
y	0.000	4.726	0.000
z	0.000	0.000	4.363

<r²> (average value of r²) Å²

<r²>	69.112
(<r²>)^1/2	8.313

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at mPW1PW91/6-31G

	hartrees
Energy at 0K	-225.136388
Energy at 298.15K	-225.142396
HF Energy	-225.136388
Nuclear repulsion energy	123.133918

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 mPW1PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3822	3618	42.15
2	A₁	3682	3486	6.25
3	A₁	1777	1682	406.24
4	A₁	1695	1605	3.70
5	A₁	1173	1111	1.52
6	A₁	997	943	4.23
7	A₁	488	462	3.69
8	A₂	524	496	0.00
9	A₂	210	199	0.00
10	B₁	790	748	179.39
11	B₁	587	555	196.60
12	B₁	517	489	523.80
13	B₂	3819	3615	40.40
14	B₂	3674	3478	61.23
15	B₂	1683	1593	264.23
16	B₂	1500	1420	263.79
17	B₂	1038	983	8.39
18	B₂	566	535	14.67

Unscaled Zero Point Vibrational Energy (zpe) 14269.9 cm^-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 13507.9 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 mPW1PW91/6-31G

A	B	C
0.36867	0.34498	0.17822

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

Geometric Data calculated at mPW1PW91/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.131
O2	0.000	1.378
N3	1.161	-0.602
N4	-1.161	-0.602
H5	2.023	-0.089
H6	1.193	-1.604
H7	-2.023	-0.089
H8	-1.193	-1.604

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2469	1.3727	1.3727	2.0351	2.1056	2.0351	2.1056
O2	1.2469		2.2948	2.2948	2.4991	3.2118	2.4991	3.2118
N3	1.3727	2.2948		2.3219	1.0030	1.0030	3.2251	2.5585
N4	1.3727	2.2948	2.3219		3.2251	2.5585	1.0030	1.0030
H5	2.0351	2.4991	1.0030	3.2251		1.7275	4.0464	3.5551
H6	2.1056	3.2118	1.0030	2.5585	1.7275		3.5551	2.3860
H7	2.0351	2.4991	3.2251	1.0030	4.0464	3.5551		1.7275
H8	2.1056	3.2118	2.5585	1.0030	3.5551	2.3860	1.7275

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.024	C1	N3	H6	124.083
C1	N4	H7	117.024	C1	N4	H8	124.083
O2	C1	N3	122.252	O2	C1	N4	122.252
N3	C1	N4	115.497	H5	N3	H6	118.893
H7	N4	H8	118.893

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.706
2	O	-0.501
3	N	-0.802
4	N	-0.802
5	H	0.362
6	H	0.337
7	H	0.362
8	H	0.337

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	-4.709	4.709
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.736	0.000	0.000
y	0.000	-15.927	0.000
z	0.000	0.000	-24.103

Traceless
	x	y	z
x	-5.721	0.000	0.000
y	0.000	8.993	0.000
z	0.000	0.000	-3.272

Polar
3z²-r²	-6.544
x²-y²	-9.809
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	1.461	0.000	0.000
y	0.000	4.363	0.000
z	0.000	0.000	4.726

<r²> (average value of r²) Å²

<r²>	69.115
(<r²>)^1/2	8.314

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: mPW1PW91/6-31G

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

	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: mPW1PW91/6-31G

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)