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 PBE1PBE/3-21G

	hartrees
Energy at 0K	-223.768001
Energy at 298.15K	-223.773851
HF Energy	-223.768001
Nuclear repulsion energy	123.122102

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 PBE1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3735	3587	37.29
2	A	3606	3463	5.99
3	A	1802	1730	330.82
4	A	1693	1626	3.46
5	A	1173	1126	0.40
6	A	973	934	5.22
7	A	491	471	3.32
8	A	488	468	0.05
9	A	144	138	0.00
10	B	3732	3584	39.58
11	B	3596	3454	49.22
12	B	1665	1599	197.86
13	B	1450	1392	286.40
14	B	1016	976	12.47
15	B	813	781	141.42
16	B	586	563	85.47
17	B	561	539	13.81
18	B	474	455	610.68

Unscaled Zero Point Vibrational Energy (zpe) 13997.6 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 13443.3 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 PBE1PBE/3-21G

A	B	C
0.36534	0.34850	0.17836

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

Geometric Data calculated at PBE1PBE/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.144
O2	0.000	0.000	1.381
N3	0.000	1.154	-0.606
N4	0.000	-1.154	-0.606
H5	0.001	2.028	-0.101
H6	-0.003	1.173	-1.615
H7	-0.001	-2.028	-0.101
H8	0.003	-1.173	-1.615

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2374	1.3765	1.3765	2.0425	2.1138	2.0425	2.1138
O2	1.2374		2.2983	2.2983	2.5116	3.2175	2.5116	3.2175
N3	1.3765	2.2983		2.3085	1.0092	1.0090	3.2219	2.5361
N4	1.3765	2.2983	2.3085		3.2219	2.5361	1.0092	1.0090
H5	2.0425	2.5116	1.0092	3.2219		1.7391	4.0555	3.5405
H6	2.1138	3.2175	1.0090	2.5361	1.7391		3.5405	2.3450
H7	2.0425	2.5116	3.2219	1.0092	4.0555	3.5405		1.7391
H8	2.1138	3.2175	2.5361	1.0090	3.5405	2.3450	1.7391

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.932	C1	N3	H6	124.051
C1	N4	H7	116.932	C1	N4	H8	124.051
O2	C1	N3	123.014	O2	C1	N4	123.014
N3	C1	N4	113.971	H5	N3	H6	119.017
H7	N4	H8	119.017

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.886
2	O	-0.551
3	N	-0.827
4	N	-0.827
5	H	0.342
6	H	0.317
7	H	0.342
8	H	0.317

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	-4.336	4.336
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.118	-0.002	0.000
y	-0.002	-15.881	0.000
z	0.000	0.000	-23.266

Traceless
	x	y	z
x	-5.545	-0.002	0.000
y	-0.002	8.311	0.000
z	0.000	0.000	-2.766

Polar
3z²-r²	-5.532
x²-y²	-9.237
xy	-0.002
xz	0.000
yz	0.000

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

	x	y	z
x	1.077	0.001	0.000
y	0.001	4.045	0.000
z	0.000	0.000	4.301

<r²> (average value of r²) Å²

<r²>	68.774
(<r²>)^1/2	8.293

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at PBE1PBE/3-21G

	hartrees
Energy at 0K	-223.768001
Energy at 298.15K	-223.773854
HF Energy	-223.768001
Nuclear repulsion energy	123.123683

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 PBE1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3735	3587	37.23
2	A'	3606	3463	6.05
3	A'	1801	1730	330.88
4	A'	1693	1626	3.39
5	A'	1173	1126	0.41
6	A'	973	935	5.20
7	A'	814	781	141.47
8	A'	586	563	84.53
9	A'	491	471	3.36
10	A'	474	455	611.52
11	A"	3731	3584	39.76
12	A"	3596	3453	49.05
13	A"	1665	1599	198.10
14	A"	1450	1393	286.13
15	A"	1016	976	12.45
16	A"	561	539	13.80
17	A"	488	468	0.00
18	A"	145	140	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13998.7 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 13444.3 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 PBE1PBE/3-21G

A	B	C
0.36526	0.34860	0.17837

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

Geometric Data calculated at PBE1PBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.144	0.000
O2	0.000	1.382	0.000
N3	0.000	-0.606	1.154
N4	0.000	-0.606	-1.154
H5	-0.001	-0.101	2.028
H6	-0.001	-1.615	1.172
H7	-0.001	-0.101	-2.028
H8	-0.001	-1.615	-1.172

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2376	1.3764	1.3764	2.0424	2.1137	2.0424	2.1137
O2	1.2376		2.2984	2.2984	2.5117	3.2176	2.5117	3.2176
N3	1.3764	2.2984		2.3082	1.0092	1.0091	3.2216	2.5356
N4	1.3764	2.2984	2.3082		3.2216	2.5356	1.0092	1.0091
H5	2.0424	2.5117	1.0092	3.2216		1.7392	4.0553	3.5400
H6	2.1137	3.2176	1.0091	2.5356	1.7392		3.5400	2.3443
H7	2.0424	2.5117	3.2216	1.0092	4.0553	3.5400		1.7392
H8	2.1137	3.2176	2.5356	1.0091	3.5400	2.3443	1.7392

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.930	C1	N3	H6	124.047
C1	N4	H7	116.930	C1	N4	H8	124.047
O2	C1	N3	123.021	O2	C1	N4	123.021
N3	C1	N4	113.957	H5	N3	H6	119.023
H7	N4	H8	119.023

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.886
2	O	-0.551
3	N	-0.827
4	N	-0.827
5	H	0.342
6	H	0.317
7	H	0.342
8	H	0.317

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

	x	y	z	Total
	-0.007	-4.337	0.000	4.337
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.119	0.004	0.000
y	0.004	-23.266	0.000
z	0.000	0.000	-15.883

Traceless
	x	y	z
x	-5.544	0.004	0.000
y	0.004	-2.766	0.000
z	0.000	0.000	8.310

Polar
3z²-r²	16.619
x²-y²	-1.852
xy	0.004
xz	0.000
yz	0.000

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

	x	y	z
x	1.077	0.000	0.000
y	0.000	4.302	0.000
z	0.000	0.000	4.044

<r²> (average value of r²) Å²

<r²>	68.771
(<r²>)^1/2	8.293

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at PBE1PBE/3-21G

	hartrees
Energy at 0K	-223.768001
Energy at 298.15K	-223.773850
HF Energy	-223.768001
Nuclear repulsion energy	123.119217

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 PBE1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3735	3587	37.25
2	A₁	3606	3463	6.02
3	A₁	1802	1731	330.83
4	A₁	1693	1626	3.64
5	A₁	1173	1126	0.40
6	A₁	973	934	5.24
7	A₁	491	471	3.36
8	A₂	487	468	0.00
9	A₂	144	138	0.00
10	B₁	813	781	141.29
11	B₁	586	563	84.06
12	B₁	474	455	612.31
13	B₂	3732	3584	39.70
14	B₂	3596	3453	49.12
15	B₂	1664	1599	197.51
16	B₂	1449	1392	286.50
17	B₂	1016	976	12.57
18	B₂	561	539	13.79

Unscaled Zero Point Vibrational Energy (zpe) 13996.9 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 13442.6 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 PBE1PBE/3-21G

A	B	C
0.36530	0.34850	0.17835

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

Geometric Data calculated at PBE1PBE/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.144
O2	0.000	1.381
N3	1.154	-0.606
N4	-1.154	-0.606
H5	2.028	-0.101
H6	1.172	-1.615
H7	-2.028	-0.101
H8	-1.172	-1.615

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2373	1.3767	1.3767	2.0426	2.1138	2.0426	2.1138
O2	1.2373		2.2984	2.2984	2.5119	3.2175	2.5119	3.2175
N3	1.3767	2.2984		2.3086	1.0092	1.0090	3.2220	2.5357
N4	1.3767	2.2984	2.3086		3.2220	2.5357	1.0092	1.0090
H5	2.0426	2.5119	1.0092	3.2220		1.7392	4.0558	3.5401
H6	2.1138	3.2175	1.0090	2.5357	1.7392		3.5401	2.3441
H7	2.0426	2.5119	3.2220	1.0092	4.0558	3.5401		1.7392
H8	2.1138	3.2175	2.5357	1.0090	3.5401	2.3441	1.7392

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.937	C1	N3	H6	124.031
C1	N4	H7	116.937	C1	N4	H8	124.031
O2	C1	N3	123.022	O2	C1	N4	123.022
N3	C1	N4	113.955	H5	N3	H6	119.032
H7	N4	H8	119.032

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.886
2	O	-0.551
3	N	-0.827
4	N	-0.827
5	H	0.342
6	H	0.317
7	H	0.342
8	H	0.317

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	-4.335	4.335
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.119	0.000	0.000
y	0.000	-15.884	0.000
z	0.000	0.000	-23.266

Traceless
	x	y	z
x	-5.544	0.000	0.000
y	0.000	8.309	0.000
z	0.000	0.000	-2.765

Polar
3z²-r²	-5.529
x²-y²	-9.235
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	1.077	0.000	0.000
y	0.000	4.045	0.000
z	0.000	0.000	4.301

<r²> (average value of r²) Å²

<r²>	68.777
(<r²>)^1/2	8.293

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: PBE1PBE/3-21G

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: PBE1PBE/3-21G

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)