	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: HF/aug-cc-pVDZ

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 HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-224.032250
Energy at 298.15K	-224.038611
HF Energy	-224.032250
Nuclear repulsion energy	124.945967

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3920	3569	60.98
2	A	3801	3461	6.75
3	A	1937	1763	579.60
4	A	1758	1601	1.23
5	A	1280	1165	8.56
6	A	1024	933	10.31
7	A	594	541	59.58
8	A	512	466	3.58
9	A	393	358	88.95
10	B	3920	3570	31.23
11	B	3796	3457	69.48
12	B	1767	1609	218.83
13	B	1525	1388	225.96
14	B	1145	1043	25.64
15	B	867	790	89.61
16	B	625	569	62.83
17	B	572	521	208.39
18	B	465	424	135.94

Unscaled Zero Point Vibrational Energy (zpe) 14950.2 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 13613.6 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 HF/aug-cc-pVDZ

A	B	C
0.38335	0.34984	0.18441

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.142
O2	0.000	0.000	1.341
N3	-0.120	1.149	-0.602
N4	0.120	-1.149	-0.602
H5	0.000	1.983	-0.070
H6	0.300	1.161	-1.506
H7	0.000	-1.983	-0.070
H8	-0.300	-1.161	-1.506

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.1995	1.3739	1.3739	1.9946	2.0382	1.9946	2.0382
O2	1.1995		2.2609	2.2609	2.4343	3.0897	2.4343	3.0897
N3	1.3739	2.2609		2.3099	0.9971	0.9968	3.1791	2.4871
N4	1.3739	2.2609	2.3099		3.1791	2.4871	0.9971	0.9968
H5	1.9946	2.4343	0.9971	3.1791		1.6814	3.9666	3.4700
H6	2.0382	3.0897	0.9968	2.4871	1.6814		3.4700	2.3992
H7	1.9946	2.4343	3.1791	0.9971	3.9666	3.4700		1.6814
H8	2.0382	3.0897	2.4871	0.9968	3.4700	2.3992	1.6814

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.592	C1	N3	H6	117.695
C1	N4	H7	113.592	C1	N4	H8	117.695
O2	C1	N3	122.794	O2	C1	N4	122.794
N3	C1	N4	114.412	H5	N3	H6	114.970
H7	N4	H8	114.970

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.167
2	O	-0.667
3	N	-0.207
4	N	-0.207
5	H	0.003
6	H	-0.046
7	H	0.003
8	H	-0.046

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	-3.986	3.986
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.841	2.445	0.000
y	2.445	-17.365	0.000
z	0.000	0.000	-25.780

Traceless
	x	y	z
x	-4.269	2.445	0.000
y	2.445	8.446	0.000
z	0.000	0.000	-4.177

Polar
3z²-r²	-8.354
x²-y²	-8.477
xy	2.445
xz	0.000
yz	0.000

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

	x	y	z
x	3.575	-0.086	0.000
y	-0.086	5.069	0.000
z	0.000	0.000	5.314

<r²> (average value of r²) Å²

<r²>	67.921
(<r²>)^1/2	8.241

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-224.030817
Energy at 298.15K	-224.036543
HF Energy	-224.030817
Nuclear repulsion energy	125.025370

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3956	3602	70.21
2	A'	3826	3484	10.35
3	A'	1918	1747	617.30
4	A'	1765	1608	7.59
5	A'	1265	1152	8.02
6	A'	1034	942	13.45
7	A'	857	780	39.15
8	A'	574	523	22.98
9	A'	515	469	9.86
10	A'	355	324	421.19
11	A"	3953	3599	33.67
12	A"	3818	3477	80.18
13	A"	1760	1603	252.31
14	A"	1527	1390	231.79
15	A"	1107	1008	18.62
16	A"	619	564	26.68
17	A"	440	400	36.73
18	A"	94	85	41.27

Unscaled Zero Point Vibrational Energy (zpe) 14691.8 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 13378.3 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/aug-cc-pVDZ

A	B	C
0.38590	0.34948	0.18404

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.010	0.139	0.000
O2	0.031	1.340	0.000
N3	0.031	-0.593	1.156
N4	0.031	-0.593	-1.156
H5	-0.139	-0.076	1.989
H6	-0.228	-1.553	1.157
H7	-0.139	-0.076	-1.989
H8	-0.228	-1.553	-1.157

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2019	1.3678	1.3678	2.0063	2.0631	2.0063	2.0631
O2	1.2019		2.2522	2.2522	2.4479	3.1266	2.4479	3.1266
N3	1.3678	2.2522		2.3113	0.9952	0.9943	3.1915	2.5174
N4	1.3678	2.2522	2.3113		3.1915	2.5174	0.9952	0.9943
H5	2.0063	2.4479	0.9952	3.1915		1.6973	3.9784	3.4767
H6	2.0631	3.1266	0.9943	2.5174	1.6973		3.4767	2.3141
H7	2.0063	2.4479	3.1915	0.9952	3.9784	3.4767		1.6973
H8	2.0631	3.1266	2.5174	0.9943	3.4767	2.3141	1.6973

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.315	C1	N3	H6	120.908
C1	N4	H7	115.315	C1	N4	H8	120.908
O2	C1	N3	122.304	O2	C1	N4	122.304
N3	C1	N4	115.320	H5	N3	H6	117.108
H7	N4	H8	117.108

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.262
2	O	-0.684
3	N	-0.219
4	N	-0.219
5	H	-0.012
6	H	-0.058
7	H	-0.012
8	H	-0.058

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

	x	y	z	Total
	-1.418	-4.348	0.000	4.573
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.902	1.473	0.000
y	1.473	-25.168	0.000
z	0.000	0.000	-17.316

Traceless
	x	y	z
x	-4.661	1.473	0.000
y	1.473	-3.559	0.000
z	0.000	0.000	8.220

Polar
3z²-r²	16.439
x²-y²	-0.734
xy	1.473
xz	0.000
yz	0.000

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

	x	y	z
x	3.563	0.039	0.000
y	0.039	5.304	0.000
z	0.000	0.000	5.095

<r²> (average value of r²) Å²

<r²>	67.931
(<r²>)^1/2	8.242

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-224.030450
Energy at 298.15K
HF Energy	-224.030450
Nuclear repulsion energy	125.142225

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3988	3631	86.23
2	A₁	3848	3504	10.48
3	A₁	1905	1735	653.07
4	A₁	1758	1601	0.50
5	A₁	1242	1131	4.30
6	A₁	1042	949	12.70
7	A₁	515	469	3.45
8	A₂	432	394	0.00
9	A₂	374i	341i	0.00
10	B₁	857	781	19.03
11	B₁	602	548	8.60
12	B₁	258i	235i	494.59
13	B₂	3985	3629	38.18
14	B₂	3840	3496	101.02
15	B₂	1760	1603	296.21
16	B₂	1530	1393	250.71
17	B₂	1085	988	13.79
18	B₂	613	558	19.51

Unscaled Zero Point Vibrational Energy (zpe) 14184.4 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 12916.3 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/aug-cc-pVDZ

A	B	C
0.38619	0.35134	0.18397

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.139
O2	0.000	1.343
N3	1.151	-0.589
N4	-1.151	-0.589
H5	2.008	-0.087
H6	1.168	-1.581
H7	-2.008	-0.087
H8	-1.168	-1.581

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2038	1.3618	1.3618	2.0206	2.0787	2.0206	2.0787
O2	1.2038		2.2485	2.2485	2.4648	3.1481	2.4648	3.1481
N3	1.3618	2.2485		2.3021	0.9932	0.9922	3.1987	2.5220
N4	1.3618	2.2485	2.3021		3.1987	2.5220	0.9932	0.9922
H5	2.0206	2.4648	0.9932	3.1987		1.7143	4.0160	3.5096
H6	2.0787	3.1481	0.9922	2.5220	1.7143		3.5096	2.3354
H7	2.0206	2.4648	3.1987	0.9932	4.0160	3.5096		1.7143
H8	2.0787	3.1481	2.5220	0.9922	3.5096	2.3354	1.7143

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.328	C1	N3	H6	123.264
C1	N4	H7	117.328	C1	N4	H8	123.264
O2	C1	N3	122.303	O2	C1	N4	122.303
N3	C1	N4	115.394	H5	N3	H6	119.408
H7	N4	H8	119.408

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.268
2	O	-0.693
3	N	-0.180
4	N	-0.180
5	H	-0.032
6	H	-0.076
7	H	-0.032
8	H	-0.076

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	-4.612	4.612
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.244	0.000	0.000
y	0.000	-16.719	0.000
z	0.000	0.000	-24.817

Traceless
	x	y	z
x	-5.476	0.000	0.000
y	0.000	8.811	0.000
z	0.000	0.000	-3.336

Polar
3z²-r²	-6.671
x²-y²	-9.525
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	3.562	0.000	0.000
y	0.000	5.098	0.000
z	0.000	0.000	5.294

<r²> (average value of r²) Å²

<r²>	67.858
(<r²>)^1/2	8.238

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)