CCCBDB calculation results Page

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 HF/Def2TZVPP

	hartrees
Energy at 0K	-224.092711
Energy at 298.15K	-224.099063
HF Energy	-224.092711
Nuclear repulsion energy	125.490961

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3926	3559	62.72
2	A	3813	3456	6.70
3	A	1947	1765	583.52
4	A	1774	1608	0.26
5	A	1284	1164	6.54
6	A	1025	929	11.11
7	A	578	524	53.79
8	A	516	467	2.33
9	A	396	359	88.03
10	B	3926	3558	31.19
11	B	3808	3451	73.78
12	B	1779	1613	208.99
13	B	1526	1383	245.56
14	B	1142	1035	26.73
15	B	875	793	84.20
16	B	630	571	48.71
17	B	572	519	181.17
18	B	470	426	207.02

Unscaled Zero Point Vibrational Energy (zpe) 14993.0 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 13589.7 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 HF/Def2TZVPP

A	B	C
0.38698	0.35263	0.18580

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.143
O2	0.000	0.000	1.334
N3	0.000	1.151	-0.600
N4	0.000	-1.151	-0.600
H5	0.199	1.967	-0.071
H6	0.426	1.121	-1.495
H7	-0.199	-1.967	-0.071
H8	-0.426	-1.121	-1.495

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.1917	1.3698	1.3698	1.9885	2.0297	1.9885	2.0297
O2	1.1917		2.2509	2.2509	2.4256	3.0730	2.4256	3.0730
N3	1.3698	2.2509		2.3022	0.9925	0.9919	3.1689	2.4786
N4	1.3698	2.2509	2.3022		3.1689	2.4786	0.9925	0.9919
H5	1.9885	2.4256	0.9925	3.1689		1.6721	3.9541	3.4572
H6	2.0297	3.0730	0.9919	2.4786	1.6721		3.4572	2.3976
H7	1.9885	2.4256	3.1689	0.9925	3.9541	3.4572		1.6721
H8	2.0297	3.0730	2.4786	0.9919	3.4572	2.3976	1.6721

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.697	C1	N3	H6	117.610
C1	N4	H7	113.697	C1	N4	H8	117.610
O2	C1	N3	122.826	O2	C1	N4	122.826
N3	C1	N4	114.348	H5	N3	H6	114.838
H7	N4	H8	114.838

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.576
2	O	-0.507
3	N	-0.413
4	N	-0.413
5	H	0.206
6	H	0.173
7	H	0.206
8	H	0.173

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	-4.050	4.050
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.006	3.084	0.000
y	3.084	-17.624	0.000
z	0.000	0.000	-25.308

Traceless
	x	y	z
x	-3.540	3.084	0.000
y	3.084	7.533	0.000
z	0.000	0.000	-3.993

Polar
3z²-r²	-7.986
x²-y²	-7.382
xy	3.084
xz	0.000
yz	0.000

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

	x	y	z
x	3.049	0.099	0.000
y	0.099	4.626	0.000
z	0.000	0.000	4.905

<r²> (average value of r²) Å²

<r²>	67.311
(<r²>)^1/2	8.204

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-224.091463
Energy at 298.15K	-224.097017
HF Energy	-224.091463
Nuclear repulsion energy	125.570914

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3960	3589	72.08
2	A'	3837	3477	10.71
3	A'	1931	1751	619.73
4	A'	1780	1614	6.54
5	A'	1272	1153	5.60
6	A'	1034	937	14.53
7	A'	867	785	39.42
8	A'	583	529	19.51
9	A'	520	471	8.18
10	A'	343	311	447.78
11	A"	3956	3586	33.72
12	A"	3828	3470	82.49
13	A"	1770	1605	235.80
14	A"	1528	1385	257.14
15	A"	1107	1003	20.57
16	A"	625	566	23.50
17	A"	441	400	29.26
18	A"	8	8	40.64

Unscaled Zero Point Vibrational Energy (zpe) 14694.7 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 13319.3 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 HF/Def2TZVPP

A	B	C
0.38921	0.35244	0.18549

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.033	0.134	0.000
O2	0.036	1.326	0.000
N3	0.036	-0.590	1.155
N4	0.036	-0.590	-1.155
H5	-0.181	-0.061	1.965
H6	-0.308	-1.517	1.146
H7	-0.181	-0.061	-1.965
H8	-0.308	-1.517	-1.146

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.1928	1.3632	1.3632	1.9866	2.0382	1.9866	2.0382
O2	1.1928		2.2376	2.2376	2.4156	3.0851	2.4156	3.0851
N3	1.3632	2.2376		2.3109	0.9911	0.9892	3.1727	2.5047
N4	1.3632	2.2376	2.3109		3.1727	2.5047	0.9911	0.9892
H5	1.9866	2.4156	0.9911	3.1727		1.6759	3.9309	3.4373
H6	2.0382	3.0851	0.9892	2.5047	1.6759		3.4373	2.2912
H7	1.9866	2.4156	3.1727	0.9911	3.9309	3.4373		1.6759
H8	2.0382	3.0851	2.5047	0.9892	3.4373	2.2912	1.6759

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.157	C1	N3	H6	119.238
C1	N4	H7	114.157	C1	N4	H8	119.238
O2	C1	N3	122.050	O2	C1	N4	122.050
N3	C1	N4	115.898	H5	N3	H6	115.622
H7	N4	H8	115.622

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.579
2	O	-0.518
3	N	-0.410
4	N	-0.410
5	H	0.213
6	H	0.167
7	H	0.213
8	H	0.167

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

	x	y	z	Total
	-1.294	-4.387	0.000	4.574
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.557	1.326	0.000
y	1.326	-24.761	0.000
z	0.000	0.000	-17.030

Traceless
	x	y	z
x	-4.662	1.326	0.000
y	1.326	-3.468	0.000
z	0.000	0.000	8.130

Polar
3z²-r²	16.259
x²-y²	-0.796
xy	1.326
xz	0.000
yz	0.000

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

	x	y	z
x	3.011	0.054	0.000
y	0.054	4.874	0.000
z	0.000	0.000	4.617

<r²> (average value of r²) Å²

<r²>	67.301
(<r²>)^1/2	8.204

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-224.091193
Energy at 298.15K
HF Energy	-224.091193
Nuclear repulsion energy	125.669385

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3985	3612	86.49
2	A₁	3853	3493	9.61
3	A₁	1920	1740	651.04
4	A₁	1772	1606	0.02
5	A₁	1253	1135	3.00
6	A₁	1040	943	13.88
7	A₁	520	472	3.16
8	A₂	433	392	0.00
9	A₂	378i	343i	0.00
10	B₁	866	785	21.70
11	B₁	604	547	8.18
12	B₁	247i	224i	501.51
13	B₂	3982	3609	37.37
14	B₂	3845	3485	99.48
15	B₂	1767	1602	273.32
16	B₂	1530	1387	274.78
17	B₂	1090	988	16.58
18	B₂	621	563	18.00

Unscaled Zero Point Vibrational Energy (zpe) 14227.1 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 12895.4 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 HF/Def2TZVPP

A	B	C
0.38947	0.35403	0.18545

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.140
O2	0.000	1.337
N3	1.143	-0.587
N4	-1.143	-0.587
H5	1.994	-0.088
H6	1.162	-1.573
H7	-1.994	-0.088
H8	-1.162	-1.573

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.1967	1.3549	1.3549	2.0073	2.0703	2.0073	2.0703
O2	1.1967		2.2378	2.2378	2.4508	3.1337	2.4508	3.1337
N3	1.3549	2.2378		2.2867	0.9866	0.9869	3.1771	2.5073
N4	1.3549	2.2378	2.2867		3.1771	2.5073	0.9866	0.9869
H5	2.0073	2.4508	0.9866	3.1771		1.7033	3.9886	3.4883
H6	2.0703	3.1337	0.9869	2.5073	1.7033		3.4883	2.3233
H7	2.0073	2.4508	3.1771	0.9866	3.9886	3.4883		1.7033
H8	2.0703	3.1337	2.5073	0.9869	3.4883	2.3233	1.7033

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.151	C1	N3	H6	123.514
C1	N4	H7	117.151	C1	N4	H8	123.514
O2	C1	N3	122.451	O2	C1	N4	122.451
N3	C1	N4	115.098	H5	N3	H6	119.335
H7	N4	H8	119.335

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.593
2	O	-0.526
3	N	-0.429
4	N	-0.429
5	H	0.220
6	H	0.175
7	H	0.220
8	H	0.175

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	-4.617	4.617
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.816	0.000	0.000
y	0.000	-16.533	0.000
z	0.000	0.000	-24.463

Traceless
	x	y	z
x	-5.318	0.000	0.000
y	0.000	8.606	0.000
z	0.000	0.000	-3.288

Polar
3z²-r²	-6.577
x²-y²	-9.283
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	2.984	0.000	0.000
y	0.000	4.584	0.000
z	0.000	0.000	4.829

<r²> (average value of r²) Å²

<r²>	67.228
(<r²>)^1/2	8.199

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)