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 M06-2X/6-31G**

	hartrees
Energy at 0K	-225.175498
Energy at 298.15K	-225.181741
HF Energy	-225.175498
Nuclear repulsion energy	123.824547

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 M06-2X/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3742	3557	47.37
2	A	3620	3441	4.98
3	A	1885	1792	417.22
4	A	1632	1551	1.45
5	A	1188	1129	1.69
6	A	979	930	8.21
7	A	600	570	99.79
8	A	479	455	3.00
9	A	412	391	70.24
10	B	3743	3557	34.11
11	B	3617	3437	61.84
12	B	1643	1561	252.77
13	B	1441	1370	187.38
14	B	1061	1008	16.21
15	B	798	758	113.33
16	B	591	561	113.68
17	B	552	524	211.00
18	B	467	444	103.38

Unscaled Zero Point Vibrational Energy (zpe) 14223.9 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 13518.4 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 M06-2X/6-31G**

A	B	C
0.37294	0.34718	0.18155

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

Geometric Data calculated at M06-2X/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.145
O2	0.000	0.000	1.358
N3	0.000	1.159	-0.614
N4	0.000	-1.159	-0.614
H5	0.207	1.979	-0.063
H6	0.467	1.124	-1.508
H7	-0.207	-1.979	-0.063
H8	-0.467	-1.124	-1.508

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2139	1.3847	1.3847	2.0004	2.0522	2.0004	2.0522
O2	1.2139		2.2874	2.2874	2.4454	3.1140	2.4454	3.1140
N3	1.3847	2.2874		2.3171	1.0093	1.0093	3.1920	2.4954
N4	1.3847	2.2874	2.3171		3.1920	2.4954	1.0093	1.0093
H5	2.0004	2.4454	1.0093	3.1920		1.6986	3.9792	3.4882
H6	2.0522	3.1140	1.0093	2.4954	1.6986		3.4882	2.4341
H7	2.0004	2.4454	3.1920	1.0093	3.9792	3.4882		1.6986
H8	2.0522	3.1140	2.4954	1.0093	3.4882	2.4341	1.6986

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.411	C1	N3	H6	117.152
C1	N4	H7	112.411	C1	N4	H8	117.152
O2	C1	N3	123.209	O2	C1	N4	123.209
N3	C1	N4	113.583	H5	N3	H6	114.599
H7	N4	H8	114.599

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.688
2	O	-0.518
3	N	-0.676
4	N	-0.676
5	H	0.303
6	H	0.287
7	H	0.303
8	H	0.287

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	-3.555	3.555
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.388	3.501	0.000
y	3.501	-17.514	0.000
z	0.000	0.000	-24.631

Traceless
	x	y	z
x	-3.316	3.501	0.000
y	3.501	6.996	0.000
z	0.000	0.000	-3.680

Polar
3z²-r²	-7.359
x²-y²	-6.874
xy	3.501
xz	0.000
yz	0.000

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

	x	y	z
x	2.094	0.173	0.000
y	0.173	4.510	0.000
z	0.000	0.000	4.742

<r²> (average value of r²) Å²

<r²>	68.242
(<r²>)^1/2	8.261

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at M06-2X/6-31G**

	hartrees
Energy at 0K	-225.173471
Energy at 298.15K	-225.179128
HF Energy	-225.173471
Nuclear repulsion energy	123.885749

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 M06-2X/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3778	3590	54.71
2	A'	3649	3468	13.16
3	A'	1873	1780	446.87
4	A'	1642	1561	17.34
5	A'	1181	1122	1.83
6	A'	987	938	9.62
7	A'	782	743	39.51
8	A'	562	534	34.63
9	A'	489	465	21.88
10	A'	393	373	443.20
11	A"	3775	3588	38.63
12	A"	3641	3460	65.26
13	A"	1637	1556	290.08
14	A"	1444	1373	181.07
15	A"	1022	971	12.69
16	A"	581	552	24.86
17	A"	426	405	54.03
18	A"	116	110	47.81

Unscaled Zero Point Vibrational Energy (zpe) 13988.2 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 13294.4 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 M06-2X/6-31G**

A	B	C
0.37611	0.34606	0.18099

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

Geometric Data calculated at M06-2X/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	0.141	0.000
O2	0.034	1.357	0.000
N3	0.034	-0.602	1.161
N4	0.034	-0.602	-1.161
H5	-0.145	-0.069	1.996
H6	-0.257	-1.566	1.168
H7	-0.145	-0.069	-1.996
H8	-0.257	-1.566	-1.168

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2157	1.3786	1.3786	2.0128	2.0849	2.0128	2.0849
O2	1.2157		2.2768	2.2768	2.4590	3.1602	2.4590	3.1602
N3	1.3786	2.2768		2.3217	1.0071	1.0065	3.2065	2.5366
N4	1.3786	2.2768	2.3217		3.2065	2.5366	1.0071	1.0065
H5	2.0128	2.4590	1.0071	3.2065		1.7146	3.9918	3.5015
H6	2.0849	3.1602	1.0065	2.5366	1.7146		3.5015	2.3350
H7	2.0128	2.4590	3.2065	1.0071	3.9918	3.5015		1.7146
H8	2.0849	3.1602	2.5366	1.0065	3.5015	2.3350	1.7146

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.164	C1	N3	H6	121.094
C1	N4	H7	114.164	C1	N4	H8	121.094
O2	C1	N3	122.590	O2	C1	N4	122.590
N3	C1	N4	114.713	H5	N3	H6	116.759
H7	N4	H8	116.759

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.713
2	O	-0.531
3	N	-0.676
4	N	-0.676
5	H	0.306
6	H	0.279
7	H	0.306
8	H	0.279

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

	x	y	z	Total
	-1.644	-3.977	0.000	4.303
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.099	1.688	0.000
y	1.688	-23.869	0.000
z	0.000	0.000	-16.780

Traceless
	x	y	z
x	-4.775	1.688	0.000
y	1.688	-2.930	0.000
z	0.000	0.000	7.704

Polar
3z²-r²	15.409
x²-y²	-1.230
xy	1.688
xz	0.000
yz	0.000

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

	x	y	z
x	1.959	0.147	0.000
y	0.147	4.754	0.000
z	0.000	0.000	4.538

<r²> (average value of r²) Å²

<r²>	68.277
(<r²>)^1/2	8.263

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at M06-2X/6-31G**

	hartrees
Energy at 0K	-225.172929
Energy at 298.15K
HF Energy	-225.172929
Nuclear repulsion energy	124.006529

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 M06-2X/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3819	3630	72.66
2	A₁	3682	3499	9.87
3	A₁	1864	1772	482.43
4	A₁	1630	1549	7.28
5	A₁	1154	1097	0.01
6	A₁	993	944	7.98
7	A₁	486	462	3.16
8	A₂	382	363	0.00
9	A₂	421i	400i	0.00
10	B₁	781	742	16.93
11	B₁	571	543	14.97
12	B₁	291i	277i	562.54
13	B₂	3817	3628	44.65
14	B₂	3673	3491	90.22
15	B₂	1634	1553	365.06
16	B₂	1448	1376	177.24
17	B₂	993	944	6.61
18	B₂	572	543	15.20

Unscaled Zero Point Vibrational Energy (zpe) 13393.4 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 12729.1 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 M06-2X/6-31G**

A	B	C
0.37640	0.34803	0.18083

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

Geometric Data calculated at M06-2X/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.142
O2	0.000	1.359
N3	1.156	-0.597
N4	-1.156	-0.597
H5	2.018	-0.082
H6	1.181	-1.601
H7	-2.018	-0.082
H8	-1.181	-1.601

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2173	1.3721	1.3721	2.0306	2.1057	2.0306	2.1057
O2	1.2173		2.2726	2.2726	2.4800	3.1874	2.4800	3.1874
N3	1.3721	2.2726		2.3116	1.0047	1.0040	3.2156	2.5436
N4	1.3721	2.2726	2.3116		3.2156	2.5436	1.0047	1.0040
H5	2.0306	2.4800	1.0047	3.2156		1.7343	4.0365	3.5420
H6	2.1057	3.1874	1.0040	2.5436	1.7343		3.5420	2.3629
H7	2.0306	2.4800	3.2156	1.0047	4.0365	3.5420		1.7343
H8	2.1057	3.1874	2.5436	1.0040	3.5420	2.3629	1.7343

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.529	C1	N3	H6	124.069
C1	N4	H7	116.529	C1	N4	H8	124.069
O2	C1	N3	122.607	O2	C1	N4	122.607
N3	C1	N4	114.787	H5	N3	H6	119.403
H7	N4	H8	119.403

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.745
2	O	-0.543
3	N	-0.694
4	N	-0.694
5	H	0.309
6	H	0.284
7	H	0.309
8	H	0.284

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	-4.307	4.307
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.454	0.000	0.000
y	0.000	-16.055	0.000
z	0.000	0.000	-23.355

Traceless
	x	y	z
x	-5.748	0.000	0.000
y	0.000	8.349	0.000
z	0.000	0.000	-2.601

Polar
3z²-r²	-5.202
x²-y²	-9.398
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	1.859	0.000	0.000
y	0.000	4.520	0.000
z	0.000	0.000	4.719

<r²> (average value of r²) Å²

<r²>	68.184
(<r²>)^1/2	8.257

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: M06-2X/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: M06-2X/6-31G**

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)