	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: B3LYP/LANL2DZ

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 B3LYP/LANL2DZ

	hartrees
Energy at 0K	-225.241066
Energy at 298.15K	-225.246939
HF Energy	-225.241066
Nuclear repulsion energy	121.934819

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 B3LYP/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3783	3636	39.94
2	A	3634	3493	6.64
3	A	1712	1645	407.10
4	A	1651	1587	46.49
5	A	1138	1094	2.07
6	A	959	922	4.89
7	A	480	462	0.00
8	A	472	454	4.37
9	A	219	211	0.00
10	B	3780	3633	36.26
11	B	3626	3485	66.83
12	B	1644	1580	227.79
13	B	1450	1394	302.77
14	B	1006	967	11.03
15	B	754	725	78.13
16	B	564	542	128.52
17	B	541	520	13.68
18	B	484	465	599.19

Unscaled Zero Point Vibrational Energy (zpe) 13948.9 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 13407.6 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 B3LYP/LANL2DZ

A	B	C
0.36139	0.33781	0.17460

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.134
O2	0.000	0.000	1.391
N3	0.000	1.174	-0.608
N4	0.000	-1.174	-0.608
H5	-0.000	2.041	-0.092
H6	0.000	1.201	-1.617
H7	0.000	-2.041	-0.092
H8	-0.000	-1.201	-1.617

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2579	1.3888	1.3888	2.0533	2.1232	2.0533	2.1232
O2	1.2579		2.3189	2.3189	2.5228	3.2396	2.5228	3.2396
N3	1.3888	2.3189		2.3480	1.0093	1.0094	3.2562	2.5804
N4	1.3888	2.3189	2.3480		3.2562	2.5804	1.0093	1.0094
H5	2.0533	2.5228	1.0093	3.2562		1.7417	4.0818	3.5830
H6	2.1232	3.2396	1.0094	2.5804	1.7417		3.5830	2.4019
H7	2.0533	2.5228	3.2562	1.0093	4.0818	3.5830		1.7417
H8	2.1232	3.2396	2.5804	1.0094	3.5830	2.4019	1.7417

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.909	C1	N3	H6	123.821
C1	N4	H7	116.909	C1	N4	H8	123.821
O2	C1	N3	122.291	O2	C1	N4	122.291
N3	C1	N4	115.418	H5	N3	H6	119.270
H7	N4	H8	119.270

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	0.303
2	O	-0.333
3	N	-0.629
4	N	-0.629
5	H	0.341
6	H	0.303
7	H	0.341
8	H	0.303

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	-4.868	4.868
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.269	0.000	0.000
y	0.000	-16.019	0.000
z	0.000	0.000	-24.714

Traceless
	x	y	z
x	-5.902	0.000	0.000
y	0.000	9.472	0.000
z	0.000	0.000	-3.570

Polar
3z²-r²	-7.141
x²-y²	-10.250
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	1.982	0.000	0.000
y	0.000	4.607	0.000
z	0.000	0.000	5.074

<r²> (average value of r²) Å²

<r²>	70.486
(<r²>)^1/2	8.396

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-225.241066
Energy at 298.15K	-225.246940
HF Energy	-225.241066
Nuclear repulsion energy	121.936635

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 B3LYP/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3783	3636	39.96
2	A'	3634	3493	6.65
3	A'	1712	1645	406.86
4	A'	1651	1587	46.69
5	A'	1138	1094	2.08
6	A'	959	922	4.88
7	A'	754	725	78.20
8	A'	564	542	128.26
9	A'	484	465	599.36
10	A'	472	454	4.37
11	A"	3780	3633	36.26
12	A"	3626	3485	66.80
13	A"	1644	1580	227.95
14	A"	1450	1394	302.66
15	A"	1006	967	11.02
16	A"	541	520	13.68
17	A"	480	462	0.00
18	A"	219	211	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13949.2 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 13408.0 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 B3LYP/LANL2DZ

A	B	C
0.36139	0.33784	0.17461

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.134	0.000
O2	-0.000	1.392	0.000
N3	-0.000	-0.608	1.174
N4	-0.000	-0.608	-1.174
H5	0.000	-0.091	2.041
H6	0.000	-1.617	1.201
H7	0.000	-0.091	-2.041
H8	0.000	-1.617	-1.201

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2579	1.3887	1.3887	2.0532	2.1232	2.0532	2.1232
O2	1.2579		2.3189	2.3189	2.5227	3.2397	2.5227	3.2397
N3	1.3887	2.3189		2.3479	1.0093	1.0094	3.2560	2.5803
N4	1.3887	2.3189	2.3479		3.2560	2.5803	1.0093	1.0094
H5	2.0532	2.5227	1.0093	3.2560		1.7418	4.0816	3.5829
H6	2.1232	3.2397	1.0094	2.5803	1.7418		3.5829	2.4019
H7	2.0532	2.5227	3.2560	1.0093	4.0816	3.5829		1.7418
H8	2.1232	3.2397	2.5803	1.0094	3.5829	2.4019	1.7418

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.902	C1	N3	H6	123.825
C1	N4	H7	116.902	C1	N4	H8	123.825
O2	C1	N3	122.292	O2	C1	N4	122.292
N3	C1	N4	115.416	H5	N3	H6	119.273
H7	N4	H8	119.273

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	0.303
2	O	-0.333
3	N	-0.629
4	N	-0.629
5	H	0.341
6	H	0.303
7	H	0.341
8	H	0.303

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

	x	y	z	Total
	0.002	-4.868	0.000	4.868
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.268	-0.001	0.000
y	-0.001	-24.714	0.000
z	0.000	0.000	-16.020

Traceless
	x	y	z
x	-5.901	-0.001	0.000
y	-0.001	-3.570	0.000
z	0.000	0.000	9.472

Polar
3z²-r²	18.943
x²-y²	-1.554
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	1.982	0.000	0.000
y	0.000	5.074	0.000
z	0.000	0.000	4.606

<r²> (average value of r²) Å²

<r²>	70.484
(<r²>)^1/2	8.395

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-225.241066
Energy at 298.15K	-225.246937
HF Energy	-225.241066
Nuclear repulsion energy	121.931559

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 B3LYP/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3783	3637	39.91
2	A₁	3634	3493	6.62
3	A₁	1712	1645	408.24
4	A₁	1652	1587	45.49
5	A₁	1138	1094	2.05
6	A₁	959	922	4.91
7	A₁	472	454	4.36
8	A₂	480	461	0.00
9	A₂	219	210	0.00
10	B₁	754	725	77.96
11	B₁	564	542	127.26
12	B₁	483	465	600.70
13	B₂	3780	3634	36.34
14	B₂	3626	3486	66.85
15	B₂	1644	1580	227.49
16	B₂	1450	1393	302.86
17	B₂	1006	967	11.08
18	B₂	541	520	13.67

Unscaled Zero Point Vibrational Energy (zpe) 13948.0 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 13406.8 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 B3LYP/LANL2DZ

A	B	C
0.36141	0.33775	0.17459

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.134
O2	0.000	1.391
N3	1.174	-0.608
N4	-1.174	-0.608
H5	2.041	-0.092
H6	1.201	-1.617
H7	-2.041	-0.092
H8	-1.201	-1.617

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2578	1.3889	1.3889	2.0536	2.1231	2.0536	2.1231
O2	1.2578		2.3189	2.3189	2.5231	3.2395	2.5231	3.2395
N3	1.3889	2.3189		2.3482	1.0092	1.0094	3.2565	2.5802
N4	1.3889	2.3189	2.3482		3.2565	2.5802	1.0092	1.0094
H5	2.0536	2.5231	1.0092	3.2565		1.7418	4.0823	3.5828
H6	2.1231	3.2395	1.0094	2.5802	1.7418		3.5828	2.4013
H7	2.0536	2.5231	3.2565	1.0092	4.0823	3.5828		1.7418
H8	2.1231	3.2395	2.5802	1.0094	3.5828	2.4013	1.7418

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.926	C1	N3	H6	123.796
C1	N4	H7	116.926	C1	N4	H8	123.796
O2	C1	N3	122.290	O2	C1	N4	122.290
N3	C1	N4	115.421	H5	N3	H6	119.278
H7	N4	H8	119.278

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	0.303
2	O	-0.333
3	N	-0.629
4	N	-0.629
5	H	0.341
6	H	0.303
7	H	0.341
8	H	0.303

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	-4.867	4.867
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.269	0.000	0.000
y	0.000	-16.019	0.000
z	0.000	0.000	-24.715

Traceless
	x	y	z
x	-5.902	0.000	0.000
y	0.000	9.473	0.000
z	0.000	0.000	-3.571

Polar
3z²-r²	-7.142
x²-y²	-10.250
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	1.982	0.000	0.000
y	0.000	4.607	0.000
z	0.000	0.000	5.074

<r²> (average value of r²) Å²

<r²>	70.490
(<r²>)^1/2	8.396

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: B3LYP/LANL2DZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)