	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/SDD

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/SDD

	hartrees
Energy at 0K	-225.241865
Energy at 298.15K	-225.247737
HF Energy	-225.241865
Nuclear repulsion energy	121.921526

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3783	3637	39.58
2	A	3634	3493	6.52
3	A	1713	1647	412.96
4	A	1652	1588	42.89
5	A	1138	1094	2.01
6	A	959	922	4.88
7	A	479	460	0.00
8	A	472	453	4.35
9	A	219	211	0.00
10	B	3780	3634	36.04
11	B	3626	3486	66.24
12	B	1644	1581	227.84
13	B	1450	1394	302.98
14	B	1006	967	11.00
15	B	753	724	77.85
16	B	564	542	122.16
17	B	541	520	13.71
18	B	482	464	603.07

Unscaled Zero Point Vibrational Energy (zpe) 13947.6 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 13407.8 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/SDD

A	B	C
0.36133	0.33771	0.17456

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

Geometric Data calculated at B3LYP/SDD

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	1.392
N3	0.000	1.174	-0.608
N4	0.000	-1.174	-0.608
H5	0.000	2.041	-0.092
H6	0.001	1.201	-1.617
H7	0.000	-2.041	-0.092
H8	-0.001	-1.201	-1.617

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2578	1.3890	1.3890	2.0536	2.1235	2.0536	2.1235
O2	1.2578		2.3192	2.3192	2.5232	3.2399	2.5232	3.2399
N3	1.3890	2.3192		2.3484	1.0093	1.0094	3.2566	2.5807
N4	1.3890	2.3192	2.3484		3.2566	2.5807	1.0093	1.0094
H5	2.0536	2.5232	1.0093	3.2566		1.7418	4.0824	3.5834
H6	2.1235	3.2399	1.0094	2.5807	1.7418		3.5834	2.4022
H7	2.0536	2.5232	3.2566	1.0093	4.0824	3.5834		1.7418
H8	2.1235	3.2399	2.5807	1.0094	3.5834	2.4022	1.7418

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.912	C1	N3	H6	123.823
C1	N4	H7	116.912	C1	N4	H8	123.823
O2	C1	N3	122.295	O2	C1	N4	122.295
N3	C1	N4	115.411	H5	N3	H6	119.265
H7	N4	H8	119.265

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	0.301
2	O	-0.330
3	N	-0.629
4	N	-0.629
5	H	0.340
6	H	0.303
7	H	0.340
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	-4.861	4.861
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.264	0.003	0.000
y	0.003	-16.032	0.000
z	0.000	0.000	-24.714

Traceless
	x	y	z
x	-5.891	0.003	0.000
y	0.003	9.457	0.000
z	0.000	0.000	-3.566

Polar
3z²-r²	-7.131
x²-y²	-10.232
xy	0.003
xz	0.000
yz	0.000

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

	x	y	z
x	2.001	0.000	0.000
y	0.000	4.609	0.000
z	0.000	0.000	5.077

<r²> (average value of r²) Å²

<r²>	70.501
(<r²>)^1/2	8.397

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-225.241865
Energy at 298.15K	-225.247737
HF Energy	-225.241865
Nuclear repulsion energy	121.923503

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3783	3637	39.59
2	A'	3634	3494	6.53
3	A'	1713	1647	413.11
4	A'	1652	1588	42.78
5	A'	1138	1094	2.01
6	A'	959	922	4.88
7	A'	753	724	77.88
8	A'	564	542	122.21
9	A'	482	464	602.99
10	A'	472	453	4.34
11	A"	3780	3634	36.02
12	A"	3626	3486	66.20
13	A"	1644	1581	227.89
14	A"	1450	1394	302.98
15	A"	1006	967	10.99
16	A"	541	520	13.71
17	A"	479	460	0.00
18	A"	219	211	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13947.7 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 13407.9 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 B3LYP/SDD

A	B	C
0.36131	0.33775	0.17457

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

Geometric Data calculated at B3LYP/SDD

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	-0.092	2.041
H6	0.000	-1.617	1.201
H7	0.000	-0.092	-2.041
H8	0.000	-1.617	-1.201

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2578	1.3890	1.3890	2.0535	2.1236	2.0535	2.1236
O2	1.2578		2.3192	2.3192	2.5231	3.2399	2.5231	3.2399
N3	1.3890	2.3192		2.3482	1.0093	1.0094	3.2564	2.5807
N4	1.3890	2.3192	2.3482		3.2564	2.5807	1.0093	1.0094
H5	2.0535	2.5231	1.0093	3.2564		1.7418	4.0822	3.5833
H6	2.1236	3.2399	1.0094	2.5807	1.7418		3.5833	2.4022
H7	2.0535	2.5231	3.2564	1.0093	4.0822	3.5833		1.7418
H8	2.1236	3.2399	2.5807	1.0094	3.5833	2.4022	1.7418

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.905	C1	N3	H6	123.830
C1	N4	H7	116.905	C1	N4	H8	123.830
O2	C1	N3	122.298	O2	C1	N4	122.298
N3	C1	N4	115.403	H5	N3	H6	119.265
H7	N4	H8	119.265

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.301
2	O	-0.330
3	N	-0.629
4	N	-0.629
5	H	0.340
6	H	0.303
7	H	0.340
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	-4.861	0.000	4.861
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.264	-0.001	0.000
y	-0.001	-24.713	0.000
z	0.000	0.000	-16.033

Traceless
	x	y	z
x	-5.891	-0.001	0.000
y	-0.001	-3.565	0.000
z	0.000	0.000	9.456

Polar
3z²-r²	18.911
x²-y²	-1.551
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	2.001	0.000	0.000
y	0.000	5.077	0.000
z	0.000	0.000	4.609

<r²> (average value of r²) Å²

<r²>	70.499
(<r²>)^1/2	8.396

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-225.241864
Energy at 298.15K	-225.247735
HF Energy	-225.241864
Nuclear repulsion energy	121.918527

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3783	3637	39.55
2	A₁	3634	3494	6.51
3	A₁	1713	1647	414.49
4	A₁	1652	1588	41.59
5	A₁	1138	1094	1.98
6	A₁	959	922	4.91
7	A₁	472	453	4.34
8	A₂	478	460	0.00
9	A₂	219	210	0.00
10	B₁	753	724	77.65
11	B₁	564	542	121.27
12	B₁	482	463	604.26
13	B₂	3780	3634	36.09
14	B₂	3626	3486	66.25
15	B₂	1644	1580	227.43
16	B₂	1450	1394	303.19
17	B₂	1006	967	11.05
18	B₂	541	520	13.70

Unscaled Zero Point Vibrational Energy (zpe) 13946.5 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 13406.7 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 B3LYP/SDD

A	B	C
0.36133	0.33766	0.17455

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

Geometric Data calculated at B3LYP/SDD

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.134
O2	0.000	1.392
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		1.2577	1.3892	1.3892	2.0539	2.1234	2.0539	2.1234
O2	1.2577		2.3192	2.3192	2.5236	3.2398	2.5236	3.2398
N3	1.3892	2.3192		2.3486	1.0093	1.0094	3.2569	2.5805
N4	1.3892	2.3192	2.3486		3.2569	2.5805	1.0093	1.0094
H5	2.0539	2.5236	1.0093	3.2569		1.7418	4.0829	3.5832
H6	2.1234	3.2398	1.0094	2.5805	1.7418		3.5832	2.4016
H7	2.0539	2.5236	3.2569	1.0093	4.0829	3.5832		1.7418
H8	2.1234	3.2398	2.5805	1.0094	3.5832	2.4016	1.7418

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.929	C1	N3	H6	123.801
C1	N4	H7	116.929	C1	N4	H8	123.801
O2	C1	N3	122.296	O2	C1	N4	122.296
N3	C1	N4	115.408	H5	N3	H6	119.269
H7	N4	H8	119.269

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.301
2	O	-0.329
3	N	-0.629
4	N	-0.629
5	H	0.340
6	H	0.303
7	H	0.340
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	-4.860	4.860
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.265	0.000	0.000
y	0.000	-16.032	0.000
z	0.000	0.000	-24.714

Traceless
	x	y	z
x	-5.892	0.000	0.000
y	0.000	9.457	0.000
z	0.000	0.000	-3.565

Polar
3z²-r²	-7.131
x²-y²	-10.232
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	2.001	0.000	0.000
y	0.000	4.610	0.000
z	0.000	0.000	5.076

<r²> (average value of r²) Å²

<r²>	70.505
(<r²>)^1/2	8.397

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: B3LYP/SDD

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)