CCCBDB calculation results Page

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 B3LYP/6-31G*

	hartrees
Energy at 0K	-225.260458
Energy at 298.15K	-225.266671
HF Energy	-225.260458
Nuclear repulsion energy	123.264775

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3671	3526	21.85
2	A	3562	3420	1.62
3	A	1840	1767	355.59
4	A	1660	1594	0.01
5	A	1198	1150	3.55
6	A	955	917	6.29
7	A	630	605	98.05
8	A	473	454	2.48
9	A	395	379	69.65
10	B	3671	3526	26.48
11	B	3557	3416	33.41
12	B	1663	1597	180.45
13	B	1427	1370	201.29
14	B	1065	1023	25.25
15	B	789	758	132.51
16	B	588	565	222.53
17	B	557	535	108.14
18	B	457	439	64.73

Unscaled Zero Point Vibrational Energy (zpe) 14078.7 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 13519.8 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 B3LYP/6-31G*

A	B	C
0.36942	0.34381	0.17990

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.145
O2	0.000	0.000	1.365
N3	-0.131	1.157	-0.617
N4	0.131	-1.157	-0.617
H5	0.000	1.996	-0.067
H6	0.348	1.178	-1.509
H7	0.000	-1.996	-0.067
H8	-0.348	-1.178	-1.509

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2201	1.3914	1.3914	2.0071	2.0603	2.0071	2.0603
O2	1.2201		2.2986	2.2986	2.4563	3.1257	2.4563	3.1257
N3	1.3914	2.2986		2.3285	1.0119	1.0128	3.2031	2.5088
N4	1.3914	2.2986	2.3285		3.2031	2.5088	1.0119	1.0128
H5	2.0071	2.4563	1.0119	3.2031		1.6945	3.9918	3.5035
H6	2.0603	3.1257	1.0128	2.5088	1.6945		3.5035	2.4562
H7	2.0071	2.4563	3.2031	1.0119	3.9918	3.5035		1.6945
H8	2.0603	3.1257	2.5088	1.0128	3.5035	2.4562	1.6945

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.303	C1	N3	H6	117.077
C1	N4	H7	112.303	C1	N4	H8	117.077
O2	C1	N3	123.201	O2	C1	N4	123.201
N3	C1	N4	113.599	H5	N3	H6	113.629
H7	N4	H8	113.629

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.657
2	O	-0.500
3	N	-0.743
4	N	-0.743
5	H	0.340
6	H	0.325
7	H	0.340
8	H	0.325

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	-3.491	3.491
CHELPG	0.000	0.000	-3.523	3.523
AIM	0.000	0.000	0.963	0.963
ESP	0.007	-0.006	-3.507	3.507

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.982	2.795	0.000
y	2.795	-16.925	0.000
z	0.000	0.000	-24.685

Traceless
	x	y	z
x	-4.177	2.795	0.000
y	2.795	7.909	0.000
z	0.000	0.000	-3.732

Polar
3z²-r²	-7.463
x²-y²	-8.057
xy	2.795
xz	0.000
yz	0.000

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

	x	y	z
x	2.055	-0.092	0.000
y	-0.092	4.653	0.000
z	0.000	0.000	4.797

<r²> (average value of r²) Å²

<r²>	68.750
(<r²>)^1/2	8.292

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-225.258278
Energy at 298.15K	-225.264034
HF Energy	-225.258278
Nuclear repulsion energy	123.311578

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3702	3555	23.00
2	A'	3588	3445	8.10
3	A'	1829	1757	376.54
4	A'	1668	1601	15.74
5	A'	1191	1143	3.87
6	A'	963	925	8.42
7	A'	767	737	46.70
8	A'	552	530	56.95
9	A'	486	467	69.83
10	A'	429	412	328.71
11	A"	3699	3553	34.52
12	A"	3577	3435	30.28
13	A"	1652	1586	193.30
14	A"	1432	1375	208.31
15	A"	1028	987	22.57
16	A"	571	548	28.95
17	A"	434	417	87.77
18	A"	175	168	38.87

Unscaled Zero Point Vibrational Energy (zpe) 13870.8 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 13320.1 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 B3LYP/6-31G*

A	B	C
0.37268	0.34233	0.17941

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.141	0.000
O2	0.039	1.362	0.000
N3	0.039	-0.606	1.167
N4	0.039	-0.606	-1.167
H5	-0.165	-0.070	1.998
H6	-0.294	-1.560	1.174
H7	-0.165	-0.070	-1.998
H8	-0.294	-1.560	-1.174

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2219	1.3861	1.3861	2.0167	2.0888	2.0167	2.0888
O2	1.2219		2.2884	2.2884	2.4668	3.1670	2.4668	3.1670
N3	1.3861	2.2884		2.3345	1.0100	1.0106	3.2171	2.5504
N4	1.3861	2.2884	2.3345		3.2171	2.5504	1.0100	1.0106
H5	2.0167	2.4668	1.0100	3.2171		1.7078	3.9964	3.5075
H6	2.0888	3.1670	1.0106	2.5504	1.7078		3.5075	2.3487
H7	2.0167	2.4668	3.2171	1.0100	3.9964	3.5075		1.7078
H8	2.0888	3.1670	2.5504	1.0106	3.5075	2.3487	1.7078

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.717	C1	N3	H6	120.474
C1	N4	H7	113.717	C1	N4	H8	120.474
O2	C1	N3	122.549	O2	C1	N4	122.549
N3	C1	N4	114.737	H5	N3	H6	115.390
H7	N4	H8	115.390

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.679
2	O	-0.512
3	N	-0.742
4	N	-0.742
5	H	0.342
6	H	0.316
7	H	0.342
8	H	0.316

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

	x	y	z	Total
	-1.851	-3.845	0.000	4.268
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.917	1.881	0.000
y	1.881	-24.040	0.000
z	0.000	0.000	-17.002

Traceless
	x	y	z
x	-4.396	1.881	0.000
y	1.881	-3.080	0.000
z	0.000	0.000	7.476

Polar
3z²-r²	14.952
x²-y²	-0.877
xy	1.881
xz	0.000
yz	0.000

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

	x	y	z
x	1.945	0.178	0.000
y	0.178	4.825	0.000
z	0.000	0.000	4.680

<r²> (average value of r²) Å²

<r²>	68.797
(<r²>)^1/2	8.294

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-225.257325
Energy at 298.15K
HF Energy	-225.257325
Nuclear repulsion energy	123.475357

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3750	3601	36.23
2	A₁	3625	3482	5.42
3	A₁	1824	1752	416.33
4	A₁	1649	1584	1.93
5	A₁	1154	1108	0.25
6	A₁	975	936	7.15
7	A₁	478	459	3.42
8	A₂	372	357	0.00
9	A₂	443i	425i	0.00
10	B₁	767	737	13.78
11	B₁	572	549	10.52
12	B₁	330i	317i	561.58
13	B₂	3748	3599	46.13
14	B₂	3615	3472	51.49
15	B₂	1642	1577	269.97
16	B₂	1436	1379	222.13
17	B₂	991	952	12.84
18	B₂	561	539	14.61

Unscaled Zero Point Vibrational Energy (zpe) 13193.0 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 12669.3 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 B3LYP/6-31G*

A	B	C
0.37314	0.34483	0.17921

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.142
O2	0.000	1.366
N3	1.161	-0.599
N4	-1.161	-0.599
H5	2.028	-0.088
H6	1.192	-1.606
H7	-2.028	-0.088
H8	-1.192	-1.606

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2234	1.3776	1.3776	2.0410	2.1161	2.0410	2.1161
O2	1.2234		2.2825	2.2825	2.4952	3.2021	2.4952	3.2021
N3	1.3776	2.2825		2.3215	1.0068	1.0073	3.2295	2.5587
N4	1.3776	2.2825	2.3215		3.2295	2.5587	1.0068	1.0073
H5	2.0410	2.4952	1.0068	3.2295		1.7336	4.0559	3.5596
H6	2.1161	3.2021	1.0073	2.5587	1.7336		3.5596	2.3831
H7	2.0410	2.4952	3.2295	1.0068	4.0559	3.5596		1.7336
H8	2.1161	3.2021	2.5587	1.0073	3.5596	2.3831	1.7336

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.875	C1	N3	H6	124.337
C1	N4	H7	116.875	C1	N4	H8	124.337
O2	C1	N3	122.586	O2	C1	N4	122.586
N3	C1	N4	114.827	H5	N3	H6	118.788
H7	N4	H8	118.788

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.725
2	O	-0.528
3	N	-0.768
4	N	-0.768
5	H	0.347
6	H	0.323
7	H	0.347
8	H	0.323

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	-4.261	4.261
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.366	0.000	0.000
y	0.000	-16.073	0.000
z	0.000	0.000	-23.369

Traceless
	x	y	z
x	-5.645	0.000	0.000
y	0.000	8.295	0.000
z	0.000	0.000	-2.649

Polar
3z²-r²	-5.299
x²-y²	-9.293
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	1.805	0.000	0.000
y	0.000	4.653	0.000
z	0.000	0.000	4.789

<r²> (average value of r²) Å²

<r²>	68.674
(<r²>)^1/2	8.287

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: B3LYP/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

	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: B3LYP/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)