	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: mPW1PW91/3-21G

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 mPW1PW91/3-21G

	hartrees
Energy at 0K	-223.960512
Energy at 298.15K	-223.966375
HF Energy	-223.960512
Nuclear repulsion energy	123.154521

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 mPW1PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3741	3572	38.02
2	A	3613	3449	6.09
3	A	1800	1718	334.04
4	A	1699	1621	2.41
5	A	1176	1122	0.44
6	A	972	927	5.35
7	A	492	469	3.30
8	A	490	468	0.12
9	A	148	141	0.00
10	B	3738	3568	39.45
11	B	3603	3439	49.82
12	B	1670	1594	192.55
13	B	1449	1383	291.23
14	B	1018	972	13.32
15	B	815	778	143.52
16	B	587	560	86.51
17	B	562	537	13.64
18	B	476	454	609.24

Unscaled Zero Point Vibrational Energy (zpe) 14023.2 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 13386.5 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 mPW1PW91/3-21G

A	B	C
0.36565	0.34844	0.17842

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.144
O2	0.000	0.000	1.381
N3	0.000	1.154	-0.606
N4	0.000	-1.154	-0.606
H5	0.003	2.027	-0.101
H6	0.000	1.173	-1.614
H7	-0.003	-2.027	-0.101
H8	-0.000	-1.173	-1.614

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2370	1.3765	1.3765	2.0420	2.1129	2.0420	2.1129
O2	1.2370		2.2977	2.2977	2.5112	3.2160	2.5112	3.2160
N3	1.3765	2.2977		2.3089	1.0082	1.0080	3.2214	2.5361
N4	1.3765	2.2977	2.3089		3.2214	2.5361	1.0082	1.0080
H5	2.0420	2.5112	1.0082	3.2214		1.7372	4.0545	3.5395
H6	2.1129	3.2160	1.0080	2.5361	1.7372		3.5395	2.3456
H7	2.0420	2.5112	3.2214	1.0082	4.0545	3.5395		1.7372
H8	2.1129	3.2160	2.5361	1.0080	3.5395	2.3456	1.7372

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.961	C1	N3	H6	124.044
C1	N4	H7	116.961	C1	N4	H8	124.044
O2	C1	N3	123.000	O2	C1	N4	123.000
N3	C1	N4	114.001	H5	N3	H6	118.994
H7	N4	H8	118.994

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.888
2	O	-0.553
3	N	-0.826
4	N	-0.826
5	H	0.341
6	H	0.317
7	H	0.341
8	H	0.317

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	-4.345	4.345
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.065	0.025	0.000
y	0.025	-15.845	0.000
z	0.000	0.000	-23.251

Traceless
	x	y	z
x	-5.517	0.025	0.000
y	0.025	8.313	0.000
z	0.000	0.000	-2.796

Polar
3z²-r²	-5.591
x²-y²	-9.220
xy	0.025
xz	0.000
yz	0.000

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

	x	y	z
x	1.075	0.002	0.000
y	0.002	4.023	0.000
z	0.000	0.000	4.282

<r²> (average value of r²) Å²

<r²>	68.731
(<r²>)^1/2	8.290

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-223.960512
Energy at 298.15K	-223.966377
HF Energy	-223.960512
Nuclear repulsion energy	123.156815

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 mPW1PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3741	3571	37.97
2	A'	3613	3449	6.16
3	A'	1800	1718	334.14
4	A'	1699	1622	2.33
5	A'	1176	1122	0.44
6	A'	972	928	5.34
7	A'	815	778	143.57
8	A'	587	560	86.23
9	A'	492	470	3.42
10	A'	476	454	609.40
11	A"	3738	3568	39.55
12	A"	3603	3439	49.65
13	A"	1670	1594	192.71
14	A"	1449	1383	291.12
15	A"	1018	972	13.29
16	A"	562	537	13.63
17	A"	490	468	0.00
18	A"	149	142	0.00

Unscaled Zero Point Vibrational Energy (zpe) 14024.0 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 13387.3 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 mPW1PW91/3-21G

A	B	C
0.36557	0.34855	0.17843

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.144	0.000
O2	0.000	1.381	0.000
N3	0.000	-0.606	1.154
N4	0.000	-0.606	-1.154
H5	-0.001	-0.101	2.027
H6	-0.001	-1.614	1.173
H7	-0.001	-0.101	-2.027
H8	-0.001	-1.614	-1.173

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2371	1.3764	1.3764	2.0418	2.1129	2.0418	2.1129
O2	1.2371		2.2978	2.2978	2.5112	3.2161	2.5112	3.2161
N3	1.3764	2.2978		2.3085	1.0082	1.0080	3.2211	2.5357
N4	1.3764	2.2978	2.3085		3.2211	2.5357	1.0082	1.0080
H5	2.0418	2.5112	1.0082	3.2211		1.7371	4.0541	3.5391
H6	2.1129	3.2161	1.0080	2.5357	1.7371		3.5391	2.3452
H7	2.0418	2.5112	3.2211	1.0082	4.0541	3.5391		1.7371
H8	2.1129	3.2161	2.5357	1.0080	3.5391	2.3452	1.7371

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.956	C1	N3	H6	124.054
C1	N4	H7	116.956	C1	N4	H8	124.054
O2	C1	N3	123.009	O2	C1	N4	123.009
N3	C1	N4	113.981	H5	N3	H6	118.990
H7	N4	H8	118.990

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.888
2	O	-0.553
3	N	-0.826
4	N	-0.826
5	H	0.341
6	H	0.317
7	H	0.341
8	H	0.317

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

	x	y	z	Total
	-0.010	-4.346	0.000	4.346
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.065	0.007	0.000
y	0.007	-23.250	0.000
z	0.000	0.000	-15.847

Traceless
	x	y	z
x	-5.516	0.007	0.000
y	0.007	-2.795	0.000
z	0.000	0.000	8.311

Polar
3z²-r²	16.622
x²-y²	-1.814
xy	0.007
xz	0.000
yz	0.000

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

	x	y	z
x	1.075	0.000	0.000
y	0.000	4.282	0.000
z	0.000	0.000	4.022

<r²> (average value of r²) Å²

<r²>	68.728
(<r²>)^1/2	8.290

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-223.960513
Energy at 298.15K	-223.966373
HF Energy	-223.960513
Nuclear repulsion energy	123.151586

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 mPW1PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3742	3572	37.99
2	A₁	3613	3449	6.12
3	A₁	1801	1719	334.09
4	A₁	1699	1621	2.56
5	A₁	1176	1122	0.42
6	A₁	971	927	5.38
7	A₁	492	469	3.42
8	A₂	489	467	0.00
9	A₂	147	141	0.00
10	B₁	815	778	143.36
11	B₁	586	560	86.04
12	B₁	475	454	609.94
13	B₂	3738	3568	39.47
14	B₂	3603	3440	49.75
15	B₂	1670	1594	192.14
16	B₂	1448	1382	291.50
17	B₂	1018	972	13.41
18	B₂	562	537	13.62

Unscaled Zero Point Vibrational Energy (zpe) 14022.1 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 13385.5 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 mPW1PW91/3-21G

A	B	C
0.36562	0.34842	0.17841

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.144
O2	0.000	1.381
N3	1.154	-0.606
N4	-1.154	-0.606
H5	2.027	-0.101
H6	1.173	-1.614
H7	-2.027	-0.101
H8	-1.173	-1.614

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2368	1.3767	1.3767	2.0421	2.1130	2.0421	2.1130
O2	1.2368		2.2978	2.2978	2.5114	3.2160	2.5114	3.2160
N3	1.3767	2.2978		2.3089	1.0082	1.0080	3.2216	2.5360
N4	1.3767	2.2978	2.3089		3.2216	2.5360	1.0082	1.0080
H5	2.0421	2.5114	1.0082	3.2216		1.7371	4.0547	3.5393
H6	2.1130	3.2160	1.0080	2.5360	1.7371		3.5393	2.3453
H7	2.0421	2.5114	3.2216	1.0082	4.0547	3.5393		1.7371
H8	2.1130	3.2160	2.5360	1.0080	3.5393	2.3453	1.7371

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.965	C1	N3	H6	124.040
C1	N4	H7	116.965	C1	N4	H8	124.040
O2	C1	N3	123.007	O2	C1	N4	123.007
N3	C1	N4	113.985	H5	N3	H6	118.996
H7	N4	H8	118.996

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.888
2	O	-0.553
3	N	-0.826
4	N	-0.826
5	H	0.341
6	H	0.317
7	H	0.341
8	H	0.317

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	-4.344	4.344
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.065	0.000	0.000
y	0.000	-15.847	0.000
z	0.000	0.000	-23.250

Traceless
	x	y	z
x	-5.517	0.000	0.000
y	0.000	8.311	0.000
z	0.000	0.000	-2.794

Polar
3z²-r²	-5.588
x²-y²	-9.219
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	1.075	0.000	0.000
y	0.000	4.023	0.000
z	0.000	0.000	4.282

<r²> (average value of r²) Å²

<r²>	68.734
(<r²>)^1/2	8.291

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: mPW1PW91/3-21G

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)