	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/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 BLYP/3-21G*

	hartrees
Energy at 0K	-223.947798
Energy at 298.15K	-223.953511
HF Energy	-223.947798
Nuclear repulsion energy	121.425683

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3557	3534	9.27
2	A	3426	3404	0.32
3	A	1706	1694	242.70
4	A	1636	1625	2.96
5	A	1130	1122	1.12
6	A	906	900	4.63
7	A	472	469	3.55
8	A	442	439	7.05
9	A	207	206	42.47
10	B	3554	3531	27.17
11	B	3414	3392	13.15
12	B	1615	1605	131.93
13	B	1357	1349	252.33
14	B	981	975	31.98
15	B	749	744	71.30
16	B	557	554	83.63
17	B	532	528	13.72
18	B	389	387	496.73

Unscaled Zero Point Vibrational Energy (zpe) 13314.6 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 13228.0 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/3-21G*

A	B	C
0.35355	0.33949	0.17363

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

Geometric Data calculated at BLYP/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.151
O2	0.000	0.000	1.402
N3	-0.026	1.169	-0.621
N4	0.026	-1.169	-0.621
H5	0.000	2.049	-0.107
H6	0.231	1.181	-1.609
H7	0.000	-2.049	-0.107
H8	-0.231	-1.181	-1.609

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2512	1.4007	1.4007	2.0650	2.1321	2.0650	2.1321
O2	1.2512		2.3363	2.3363	2.5444	3.2427	2.5444	3.2427
N3	1.4007	2.3363		2.3380	1.0197	1.0212	3.2586	2.5575
N4	1.4007	2.3363	2.3380		3.2586	2.5575	1.0197	1.0212
H5	2.0650	2.5444	1.0197	3.2586		1.7503	4.0979	3.5700
H6	2.1321	3.2427	1.0212	2.5575	1.7503		3.5700	2.4070
H7	2.0650	2.5444	3.2586	1.0197	4.0979	3.5700		1.7503
H8	2.1321	3.2427	2.5575	1.0212	3.5700	2.4070	1.7503

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.230	C1	N3	H6	122.587
C1	N4	H7	116.230	C1	N4	H8	122.587
O2	C1	N3	123.426	O2	C1	N4	123.426
N3	C1	N4	113.147	H5	N3	H6	118.091
H7	N4	H8	118.091

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	0.749
2	O	-0.492
3	N	-0.701
4	N	-0.701
5	H	0.297
6	H	0.276
7	H	0.297
8	H	0.276

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	-3.884	3.884
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.850	1.352	0.000
y	1.352	-16.240	0.000
z	0.000	0.000	-23.538

Traceless
	x	y	z
x	-4.960	1.352	0.000
y	1.352	7.953	0.000
z	0.000	0.000	-2.993

Polar
3z²-r²	-5.985
x²-y²	-8.609
xy	1.352
xz	0.000
yz	0.000

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

	x	y	z
x	1.168	-0.020	0.000
y	-0.020	4.504	0.000
z	0.000	0.000	4.610

<r²> (average value of r²) Å²

<r²>	70.339
(<r²>)^1/2	8.387

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at BLYP/3-21G*

	hartrees
Energy at 0K	-223.947711
Energy at 298.15K
HF Energy	-223.947711
Nuclear repulsion energy	121.488776

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3573	3550	9.97
2	A'	3440	3417	0.36
3	A'	1703	1691	252.04
4	A'	1635	1624	2.79
5	A'	1125	1117	0.75
6	A'	910	904	5.12
7	A'	755	750	64.45
8	A'	564	560	37.00
9	A'	471	468	3.39
10	A'	366	364	605.33
11	A"	3569	3546	31.71
12	A"	3426	3403	14.36
13	A"	1611	1601	139.62
14	A"	1360	1352	264.60
15	A"	962	956	26.14
16	A"	533	530	11.95
17	A"	414	411	0.00
18	A"	142i	141i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13136.8 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 13051.4 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/3-21G*

A	B	C
0.35511	0.33922	0.17349

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

Geometric Data calculated at BLYP/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.149	0.000
O2	-0.000	1.401	0.000
N3	-0.000	-0.615	1.170
N4	-0.000	-0.615	-1.170
H5	0.001	-0.106	2.052
H6	0.000	-1.635	1.190
H7	0.001	-0.106	-2.052
H8	0.000	-1.635	-1.190

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2521	1.3976	1.3976	2.0682	2.1441	2.0682	2.1441
O2	1.2521		2.3312	2.3312	2.5463	3.2607	2.5463	3.2607
N3	1.3976	2.3312		2.3404	1.0185	1.0198	3.2625	2.5708
N4	1.3976	2.3312	2.3404		3.2625	2.5708	1.0185	1.0198
H5	2.0682	2.5463	1.0185	3.2625		1.7553	4.1047	3.5844
H6	2.1441	3.2607	1.0198	2.5708	1.7553		3.5844	2.3795
H7	2.0682	2.5463	3.2625	1.0185	4.1047	3.5844		1.7553
H8	2.1441	3.2607	2.5708	1.0198	3.5844	2.3795	1.7553

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.871	C1	N3	H6	124.240
C1	N4	H7	116.871	C1	N4	H8	124.240
O2	C1	N3	123.143	O2	C1	N4	123.143
N3	C1	N4	113.713	H5	N3	H6	118.889
H7	N4	H8	118.889

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.768
2	O	-0.497
3	N	-0.709
4	N	-0.709
5	H	0.299
6	H	0.275
7	H	0.299
8	H	0.275

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

	x	y	z	Total
	0.004	-4.072	0.000	4.072
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.032	-0.003	0.000
y	-0.003	-23.161	0.000
z	0.000	0.000	-16.083

Traceless
	x	y	z
x	-5.410	-0.003	0.000
y	-0.003	-2.603	0.000
z	0.000	0.000	8.013

Polar
3z²-r²	16.026
x²-y²	-1.871
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	1.092	-0.000	0.000
y	-0.000	4.624	0.000
z	0.000	0.000	4.503

<r²> (average value of r²) Å²

<r²>	70.311
(<r²>)^1/2	8.385

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at BLYP/3-21G*

	hartrees
Energy at 0K	-223.947711
Energy at 298.15K
HF Energy	-223.947711
Nuclear repulsion energy	121.485111

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3573	3550	9.96
2	A₁	3440	3418	0.37
3	A₁	1703	1692	252.71
4	A₁	1635	1625	2.45
5	A₁	1125	1117	0.73
6	A₁	910	904	5.15
7	A₁	471	468	3.38
8	A₂	413	411	0.00
9	A₂	143i	142i	0.00
10	B₁	755	750	64.32
11	B₁	564	560	36.70
12	B₁	366	364	605.84
13	B₂	3569	3546	31.71
14	B₂	3426	3403	14.36
15	B₂	1611	1600	139.28
16	B₂	1359	1351	264.64
17	B₂	962	956	26.30
18	B₂	533	530	11.92

Unscaled Zero Point Vibrational Energy (zpe) 13135.7 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 13050.3 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 BLYP/3-21G*

A	B	C
0.35503	0.33923	0.17348

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

Geometric Data calculated at BLYP/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.149
O2	0.000	1.401
N3	1.170	-0.616
N4	-1.170	-0.616
H5	2.053	-0.107
H6	1.189	-1.635
H7	-2.053	-0.107
H8	-1.189	-1.635

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2519	1.3978	1.3978	2.0685	2.1441	2.0685	2.1441
O2	1.2519		2.3314	2.3314	2.5470	3.2606	2.5470	3.2606
N3	1.3978	2.3314		2.3404	1.0185	1.0198	3.2627	2.5702
N4	1.3978	2.3314	2.3404		3.2627	2.5702	1.0185	1.0198
H5	2.0685	2.5470	1.0185	3.2627		1.7552	4.1053	3.5839
H6	2.1441	3.2606	1.0198	2.5702	1.7552		3.5839	2.3783
H7	2.0685	2.5470	3.2627	1.0185	4.1053	3.5839		1.7552
H8	2.1441	3.2606	2.5702	1.0198	3.5839	2.3783	1.7552

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.891	C1	N3	H6	124.221
C1	N4	H7	116.891	C1	N4	H8	124.221
O2	C1	N3	123.158	O2	C1	N4	123.158
N3	C1	N4	113.685	H5	N3	H6	118.888
H7	N4	H8	118.888

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.768
2	O	-0.497
3	N	-0.709
4	N	-0.709
5	H	0.299
6	H	0.275
7	H	0.299
8	H	0.275

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	-4.071	4.071
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.032	0.000	0.000
y	0.000	-16.085	0.000
z	0.000	0.000	-23.161

Traceless
	x	y	z
x	-5.410	0.000	0.000
y	0.000	8.012	0.000
z	0.000	0.000	-2.602

Polar
3z²-r²	-5.205
x²-y²	-8.948
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	1.092	0.000	0.000
y	0.000	4.503	0.000
z	0.000	0.000	4.624

<r²> (average value of r²) Å²

<r²>	70.316
(<r²>)^1/2	8.385

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: BLYP/3-21G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)