	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/6-31G**

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/6-31G**

	hartrees
Energy at 0K	-225.208981
Energy at 298.15K	-225.215083
HF Energy	-225.208981
Nuclear repulsion energy	122.139072

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3575	3548	11.85
2	A	3456	3430	0.14
3	A	1759	1745	294.87
4	A	1589	1577	0.17
5	A	1151	1142	3.19
6	A	910	903	4.61
7	A	611	606	91.42
8	A	456	452	2.05
9	A	382	379	58.98
10	B	3575	3547	21.87
11	B	3451	3425	16.69
12	B	1591	1578	147.13
13	B	1362	1351	182.94
14	B	1016	1008	29.56
15	B	747	741	105.62
16	B	570	566	209.72
17	B	533	529	91.22
18	B	441	437	63.38

Unscaled Zero Point Vibrational Energy (zpe) 13586.9 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 13482.2 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/6-31G**

A	B	C
0.36192	0.33787	0.17662

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.146
O2	0.000	0.000	1.379
N3	-0.142	1.167	-0.624
N4	0.142	-1.167	-0.624
H5	0.000	2.006	-0.065
H6	0.349	1.189	-1.518
H7	0.000	-2.006	-0.065
H8	-0.349	-1.189	-1.518

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2327	1.4052	1.4052	2.0176	2.0750	2.0176	2.0750
O2	1.2327		2.3223	2.3223	2.4721	3.1509	2.4721	3.1509
N3	1.4052	2.3223		2.3505	1.0188	1.0202	3.2251	2.5282
N4	1.4052	2.3223	2.3505		3.2251	2.5282	1.0188	1.0202
H5	2.0176	2.4721	1.0188	3.2251		1.7032	4.0129	3.5277
H6	2.0750	3.1509	1.0202	2.5282	1.7032		3.5277	2.4787
H7	2.0176	2.4721	3.2251	1.0188	4.0129	3.5277		1.7032
H8	2.0750	3.1509	2.5282	1.0202	3.5277	2.4787	1.7032

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	111.688	C1	N3	H6	116.744
C1	N4	H7	111.688	C1	N4	H8	116.744
O2	C1	N3	123.242	O2	C1	N4	123.242
N3	C1	N4	113.516	H5	N3	H6	113.299
H7	N4	H8	113.299

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.591
2	O	-0.471
3	N	-0.563
4	N	-0.563
5	H	0.259
6	H	0.243
7	H	0.259
8	H	0.243

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	-3.354	3.354
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.964	2.702	0.000
y	2.702	-17.108	0.000
z	0.000	0.000	-24.671

Traceless
	x	y	z
x	-4.074	2.702	0.000
y	2.702	7.709	0.000
z	0.000	0.000	-3.635

Polar
3z²-r²	-7.269
x²-y²	-7.856
xy	2.702
xz	0.000
yz	0.000

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

	x	y	z
x	2.154	-0.090	0.000
y	-0.090	5.064	0.000
z	0.000	0.000	5.079

<r²> (average value of r²) Å²

<r²>	69.766
(<r²>)^1/2	8.353

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-225.206966
Energy at 298.15K	-225.212713
HF Energy	-225.206966
Nuclear repulsion energy	122.171739

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3602	3574	11.58
2	A'	3478	3451	4.14
3	A'	1751	1738	308.65
4	A'	1599	1587	14.73
5	A'	1147	1139	3.77
6	A'	917	910	7.27
7	A'	729	723	34.91
8	A'	537	533	75.00
9	A'	476	472	114.45
10	A'	434	430	193.97
11	A"	3600	3572	29.91
12	A"	3466	3439	13.90
13	A"	1581	1569	154.04
14	A"	1365	1355	190.15
15	A"	983	976	28.81
16	A"	551	547	32.45
17	A"	428	425	100.83
18	A"	211	210	30.81

Unscaled Zero Point Vibrational Energy (zpe) 13426.7 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 13323.3 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/6-31G**

A	B	C
0.36503	0.33622	0.17615

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.142	0.000
O2	0.044	1.376	0.000
N3	0.044	-0.614	1.178
N4	0.044	-0.614	-1.178
H5	-0.178	-0.067	2.006
H6	-0.322	-1.564	1.184
H7	-0.178	-0.067	-2.006
H8	-0.322	-1.564	-1.184

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2341	1.4007	1.4007	2.0255	2.1026	2.0255	2.1026
O2	1.2341		2.3125	2.3125	2.4810	3.1904	2.4810	3.1904
N3	1.4007	2.3125		2.3568	1.0169	1.0183	3.2390	2.5723
N4	1.4007	2.3125	2.3568		3.2390	2.5723	1.0169	1.0183
H5	2.0255	2.4810	1.0169	3.2390		1.7146	4.0126	3.5270
H6	2.1026	3.1904	1.0183	2.5723	1.7146		3.5270	2.3676
H7	2.0255	2.4810	3.2390	1.0169	4.0126	3.5270		1.7146
H8	2.1026	3.1904	2.5723	1.0183	3.5270	2.3676	1.7146

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.860	C1	N3	H6	119.905
C1	N4	H7	112.860	C1	N4	H8	119.905
O2	C1	N3	122.601	O2	C1	N4	122.601
N3	C1	N4	114.558	H5	N3	H6	114.802
H7	N4	H8	114.802

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.605
2	O	-0.479
3	N	-0.556
4	N	-0.556
5	H	0.260
6	H	0.233
7	H	0.260
8	H	0.233

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

	x	y	z	Total
	-1.867	-3.642	0.000	4.093
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.814	1.906	0.000
y	1.906	-24.134	0.000
z	0.000	0.000	-17.259

Traceless
	x	y	z
x	-4.118	1.906	0.000
y	1.906	-3.097	0.000
z	0.000	0.000	7.215

Polar
3z²-r²	14.430
x²-y²	-0.681
xy	1.906
xz	0.000
yz	0.000

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

	x	y	z
x	2.049	0.226	0.000
y	0.226	5.131	0.000
z	0.000	0.000	5.095

<r²> (average value of r²) Å²

<r²>	69.834
(<r²>)^1/2	8.357

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-225.205715
Energy at 298.15K
HF Energy	-225.205715
Nuclear repulsion energy	122.382531

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3663	3635	21.53
2	A₁	3524	3497	1.51
3	A₁	1747	1734	346.30
4	A₁	1581	1569	0.58
5	A₁	1106	1097	0.14
6	A₁	931	924	6.24
7	A₁	461	457	3.68
8	A₂	351	348	0.00
9	A₂	435i	432i	0.00
10	B₁	730	724	6.31
11	B₁	555	551	10.80
12	B₁	344i	341i	479.85
13	B₂	3661	3632	44.72
14	B₂	3512	3485	29.34
15	B₂	1573	1561	233.73
16	B₂	1372	1361	209.21
17	B₂	944	937	16.90
18	B₂	539	535	13.33

Unscaled Zero Point Vibrational Energy (zpe) 12734.6 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 12636.5 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 BLYP/6-31G**

A	B	C
0.36593	0.33897	0.17597

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.143
O2	0.000	1.379
N3	1.171	-0.606
N4	-1.171	-0.606
H5	2.041	-0.087
H6	1.205	-1.619
H7	-2.041	-0.087
H8	-1.205	-1.619

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2359	1.3903	1.3903	2.0538	2.1354	2.0538	2.1354
O2	1.2359		2.3048	2.3048	2.5130	3.2317	2.5130	3.2317
N3	1.3903	2.3048		2.3421	1.0128	1.0139	3.2535	2.5835
N4	1.3903	2.3048	2.3421		3.2535	2.5835	1.0128	1.0139
H5	2.0538	2.5130	1.0128	3.2535		1.7452	4.0817	3.5896
H6	2.1354	3.2317	1.0139	2.5835	1.7452		3.5896	2.4107
H7	2.0538	2.5130	3.2535	1.0128	4.0817	3.5896		1.7452
H8	2.1354	3.2317	2.5835	1.0139	3.5896	2.4107	1.7452

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.567	C1	N3	H6	124.551
C1	N4	H7	116.567	C1	N4	H8	124.551
O2	C1	N3	122.613	O2	C1	N4	122.613
N3	C1	N4	114.773	H5	N3	H6	118.882
H7	N4	H8	118.882

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.648
2	O	-0.497
3	N	-0.573
4	N	-0.573
5	H	0.262
6	H	0.235
7	H	0.262
8	H	0.235

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	-4.102	4.102
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.300	0.000	0.000
y	0.000	-16.230	0.000
z	0.000	0.000	-23.391

Traceless
	x	y	z
x	-5.490	0.000	0.000
y	0.000	8.116	0.000
z	0.000	0.000	-2.626

Polar
3z²-r²	-5.251
x²-y²	-9.071
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	1.862	0.000	0.000
y	0.000	5.073	0.000
z	0.000	0.000	5.115

<r²> (average value of r²) Å²

<r²>	69.693
(<r²>)^1/2	8.348

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: BLYP/6-31G**

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)