	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: BLYP/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 BLYP/cc-pVDZ

	hartrees
Energy at 0K	-225.215436
Energy at 298.15K	-225.221546
HF Energy	-225.215436
Nuclear repulsion energy	121.998264

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 BLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3527	3532	9.97
2	A	3415	3420	0.02
3	A	1747	1750	297.94
4	A	1558	1560	0.02
5	A	1147	1149	5.13
6	A	909	910	4.96
7	A	619	619	90.94
8	A	458	459	0.91
9	A	379	379	56.14
10	B	3526	3532	19.51
11	B	3410	3415	12.68
12	B	1559	1562	129.12
13	B	1355	1358	170.16
14	B	1018	1019	31.75
15	B	750	751	83.39
16	B	570	571	174.89
17	B	531	532	92.44
18	B	429	429	44.85

Unscaled Zero Point Vibrational Energy (zpe) 13452.2 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 13473.7 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 BLYP/cc-pVDZ

A	B	C
0.36084	0.33757	0.17648

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.148
O2	0.000	0.000	1.380
N3	-0.155	1.165	-0.626
N4	0.155	-1.165	-0.626
H5	0.000	2.010	-0.067
H6	0.358	1.185	-1.514
H7	0.000	-2.010	-0.067
H8	-0.358	-1.185	-1.514

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2312	1.4078	1.4078	2.0214	2.0726	2.0214	2.0726
O2	1.2312		2.3248	2.3248	2.4766	3.1472	2.4766	3.1472
N3	1.4078	2.3248		2.3512	1.0244	1.0256	3.2277	2.5206
N4	1.4078	2.3248	2.3512		3.2277	2.5206	1.0244	1.0256
H5	2.0214	2.4766	1.0244	3.2277		1.7032	4.0198	3.5253
H6	2.0726	3.1472	1.0256	2.5206	1.7032		3.5253	2.4758
H7	2.0214	2.4766	3.2277	1.0244	4.0198	3.5253		1.7032
H8	2.0726	3.1472	2.5206	1.0256	3.5253	2.4758	1.7032

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	111.458	C1	N3	H6	115.913
C1	N4	H7	111.458	C1	N4	H8	115.913
O2	C1	N3	123.376	O2	C1	N4	123.376
N3	C1	N4	113.249	H5	N3	H6	112.376
H7	N4	H8	112.376

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	0.059
2	O	-0.240
3	N	-0.080
4	N	-0.080
5	H	0.091
6	H	0.080
7	H	0.091
8	H	0.080

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	-3.302	3.302
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.783	2.522	0.000
y	2.522	-17.385	0.000
z	0.000	0.000	-24.730

Traceless
	x	y	z
x	-3.726	2.522	0.000
y	2.522	7.372	0.000
z	0.000	0.000	-3.646

Polar
3z²-r²	-7.292
x²-y²	-7.398
xy	2.522
xz	0.000
yz	0.000

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

	x	y	z
x	2.312	-0.057	0.000
y	-0.057	5.252	0.000
z	0.000	0.000	5.073

<r²> (average value of r²) Å²

<r²>	69.860
(<r²>)^1/2	8.358

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-225.213427
Energy at 298.15K	-225.219249
HF Energy	-225.213427
Nuclear repulsion energy	122.014694

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 BLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3551	3557	9.53
2	A'	3434	3439	3.92
3	A'	1740	1743	311.71
4	A'	1566	1568	13.26
5	A'	1143	1145	5.40
6	A'	916	917	7.36
7	A'	732	734	30.06
8	A'	535	536	109.82
9	A'	484	484	97.92
10	A'	440	441	97.01
11	A"	3549	3555	26.72
12	A"	3422	3427	9.69
13	A"	1547	1550	140.01
14	A"	1358	1360	172.54
15	A"	986	988	31.71
16	A"	555	556	38.19
17	A"	447	448	107.41
18	A"	229	229	21.50

Unscaled Zero Point Vibrational Energy (zpe) 13317.1 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 13338.4 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 BLYP/cc-pVDZ

A	B	C
0.36383	0.33577	0.17599

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.145	0.000
O2	0.048	1.376	0.000
N3	0.048	-0.616	1.179
N4	0.048	-0.616	-1.179
H5	-0.197	-0.067	2.006
H6	-0.356	-1.557	1.174
H7	-0.197	-0.067	-2.006
H8	-0.356	-1.557	-1.174

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2325	1.4040	1.4040	2.0279	2.0987	2.0279	2.0987
O2	1.2325		2.3155	2.3155	2.4840	3.1851	2.4840	3.1851
N3	1.4040	2.3155		2.3583	1.0227	1.0237	3.2418	2.5657
N4	1.4040	2.3155	2.3583		3.2418	2.5657	1.0227	1.0237
H5	2.0279	2.4840	1.0227	3.2418		1.7140	4.0128	3.5151
H6	2.0987	3.1851	1.0237	2.5657	1.7140		3.5151	2.3471
H7	2.0279	2.4840	3.2418	1.0227	4.0128	3.5151		1.7140
H8	2.0987	3.1851	2.5657	1.0237	3.5151	2.3471	1.7140

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.423	C1	N3	H6	118.818
C1	N4	H7	112.423	C1	N4	H8	118.818
O2	C1	N3	122.737	O2	C1	N4	122.737
N3	C1	N4	114.252	H5	N3	H6	113.776
H7	N4	H8	113.776

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.063
2	O	-0.247
3	N	-0.070
4	N	-0.070
5	H	0.091
6	H	0.070
7	H	0.091
8	H	0.070

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

	x	y	z	Total
	-1.824	-3.564	0.000	4.004
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.560	1.869	0.000
y	1.869	-24.262	0.000
z	0.000	0.000	-17.620

Traceless
	x	y	z
x	-3.619	1.869	0.000
y	1.869	-3.172	0.000
z	0.000	0.000	6.790

Polar
3z²-r²	13.581
x²-y²	-0.298
xy	1.869
xz	0.000
yz	0.000

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

	x	y	z
x	2.236	0.254	0.000
y	0.254	5.117	0.000
z	0.000	0.000	5.262

<r²> (average value of r²) Å²

<r²>	69.944
(<r²>)^1/2	8.363

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-225.211690
Energy at 298.15K
HF Energy	-225.211690
Nuclear repulsion energy	122.264392

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 BLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3626	3632	20.49
2	A₁	3486	3492	0.94
3	A₁	1733	1736	351.82
4	A₁	1536	1539	0.82
5	A₁	1094	1096	0.56
6	A₁	932	933	6.94
7	A₁	461	461	3.17
8	A₂	352	353	0.00
9	A₂	441i	441i	0.00
10	B₁	734	736	2.56
11	B₁	553	554	9.15
12	B₁	365i	365i	374.08
13	B₂	3624	3629	42.93
14	B₂	3474	3479	24.86
15	B₂	1535	1538	242.09
16	B₂	1363	1366	173.71
17	B₂	939	941	18.56
18	B₂	543	543	12.67

Unscaled Zero Point Vibrational Energy (zpe) 12589.8 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 12610.0 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 BLYP/cc-pVDZ

A	B	C
0.36518	0.33882	0.17575

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.145
O2	0.000	1.380
N3	1.171	-0.606
N4	-1.171	-0.606
H5	2.047	-0.089
H6	1.200	-1.624
H7	-2.047	-0.089
H8	-1.200	-1.624

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2350	1.3914	1.3914	2.0606	2.1380	2.0606	2.1380
O2	1.2350		2.3060	2.3060	2.5200	3.2352	2.5200	3.2352
N3	1.3914	2.3060		2.3420	1.0175	1.0181	3.2595	2.5804
N4	1.3914	2.3060	2.3420		3.2595	2.5804	1.0175	1.0181
H5	2.0606	2.5200	1.0175	3.2595		1.7531	4.0945	3.5920
H6	2.1380	3.2352	1.0181	2.5804	1.7531		3.5920	2.4005
H7	2.0606	2.5200	3.2595	1.0175	4.0945	3.5920		1.7531
H8	2.1380	3.2352	2.5804	1.0181	3.5920	2.4005	1.7531

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.758	C1	N3	H6	124.342
C1	N4	H7	116.758	C1	N4	H8	124.342
O2	C1	N3	122.694	O2	C1	N4	122.694
N3	C1	N4	114.612	H5	N3	H6	118.899
H7	N4	H8	118.899

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.078
2	O	-0.260
3	N	-0.065
4	N	-0.065
5	H	0.090
6	H	0.066
7	H	0.090
8	H	0.066

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	-4.086	4.086
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.109	0.000	0.000
y	0.000	-16.465	0.000
z	0.000	0.000	-23.478

Traceless
	x	y	z
x	-5.138	0.000	0.000
y	0.000	7.828	0.000
z	0.000	0.000	-2.691

Polar
3z²-r²	-5.382
x²-y²	-8.644
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	2.042	0.000	0.000
y	0.000	5.264	0.000
z	0.000	0.000	5.143

<r²> (average value of r²) Å²

<r²>	69.810
(<r²>)^1/2	8.355

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: BLYP/cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)