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/STO-3G

	hartrees
Energy at 0K	-222.024860
Energy at 298.15K	-222.030643
HF Energy	-222.024860
Nuclear repulsion energy	119.264871

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3844	3391	0.40
2	A	3640	3211	1.47
3	A	1962	1731	98.05
4	A	1792	1580	0.61
5	A	1279	1128	0.45
6	A	958	845	2.12
7	A	735	649	127.34
8	A	441	389	1.71
9	A	373	329	74.91
10	B	3842	3389	0.36
11	B	3644	3214	6.30
12	B	1792	1581	34.01
13	B	1434	1265	132.00
14	B	1153	1017	19.20
15	B	749	661	255.84
16	B	580	511	163.04
17	B	516	456	11.09
18	B	348	307	0.50

Unscaled Zero Point Vibrational Energy (zpe) 14541.2 cm^-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 12826.8 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 PBE1PBE/STO-3G

A	B	C
0.33722	0.32716	0.16906

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

Geometric Data calculated at PBE1PBE/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.175
O2	0.000	0.000	1.420
N3	0.000	1.197	-0.659
N4	0.000	-1.197	-0.659
H5	0.375	2.000	-0.102
H6	0.622	1.062	-1.490
H7	-0.375	-2.000	-0.102
H8	-0.622	-1.062	-1.490

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2446	1.4588	1.4588	2.0533	2.0707	2.0533	2.0707
O2	1.2446		2.3985	2.3985	2.5404	3.1595	2.5404	3.1595
N3	1.4588	2.3985		2.3941	1.0466	1.0473	3.2665	2.4861
N4	1.4588	2.3985	2.3941		3.2665	2.4861	1.0466	1.0473
H5	2.0533	2.5404	1.0466	3.2665		1.6938	4.0691	3.5065
H6	2.0707	3.1595	1.0473	2.4861	1.6938		3.5065	2.4612
H7	2.0533	2.5404	3.2665	1.0466	4.0691	3.5065		1.6938
H8	2.0707	3.1595	2.4861	1.0473	3.5065	2.4612	1.6938

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	108.969	C1	N3	H6	110.357
C1	N4	H7	108.969	C1	N4	H8	110.357
O2	C1	N3	124.859	O2	C1	N4	124.859
N3	C1	N4	110.282	H5	N3	H6	107.987
H7	N4	H8	107.987

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.259
2	O	-0.235
3	N	-0.389
4	N	-0.389
5	H	0.190
6	H	0.187
7	H	0.190
8	H	0.187

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	-1.871	1.871
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.145	4.346	0.000
y	4.346	-18.489	0.000
z	0.000	0.000	-23.017

Traceless
	x	y	z
x	-0.392	4.346	0.000
y	4.346	3.593	0.000
z	0.000	0.000	-3.201

Polar
3z²-r²	-6.402
x²-y²	-2.656
xy	4.346
xz	0.000
yz	0.000

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

	x	y	z
x	0.828	0.327	0.000
y	0.327	3.050	0.000
z	0.000	0.000	3.259

<r²> (average value of r²) Å²

<r²>	71.257
(<r²>)^1/2	8.441

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at PBE1PBE/STO-3G

	hartrees
Energy at 0K	-222.021545
Energy at 298.15K	-222.027130
HF Energy	-222.021545
Nuclear repulsion energy	119.218863

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3856	3401	0.06
2	A'	3654	3223	1.47
3	A'	1949	1719	98.91
4	A'	1807	1594	15.35
5	A'	1276	1126	2.27
6	A'	961	848	20.03
7	A'	726	640	168.74
8	A'	602	531	79.56
9	A'	470	415	9.11
10	A'	383	338	68.62
11	A"	3852	3398	1.20
12	A"	3646	3216	8.35
13	A"	1779	1569	20.33
14	A"	1432	1263	126.02
15	A"	1127	994	17.32
16	A"	603	532	263.85
17	A"	506	446	17.91
18	A"	219	194	0.21

Unscaled Zero Point Vibrational Energy (zpe) 14423.3 cm^-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 12722.8 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 PBE1PBE/STO-3G

A	B	C
0.34113	0.32338	0.16861

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

Geometric Data calculated at PBE1PBE/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.168	0.000
O2	0.069	1.412	0.000
N3	0.069	-0.651	1.202
N4	0.069	-0.651	-1.202
H5	-0.250	-0.088	2.024
H6	-0.527	-1.508	1.136
H7	-0.250	-0.088	-2.024
H8	-0.527	-1.508	-1.136

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2459	1.4564	1.4564	2.0558	2.0939	2.0558	2.0939
O2	1.2459		2.3884	2.3884	2.5394	3.1901	2.5394	3.1901
N3	1.4564	2.3884		2.4049	1.0456	1.0461	3.2903	2.5607
N4	1.4564	2.3884	2.4049		3.2903	2.5607	1.0456	1.0461
H5	2.0558	2.5394	1.0456	3.2903		1.6977	4.0472	3.4750
H6	2.0939	3.1901	1.0461	2.5607	1.6977		3.4750	2.2715
H7	2.0558	2.5394	3.2903	1.0456	4.0472	3.4750		1.6977
H8	2.0939	3.1901	2.5607	1.0461	3.4750	2.2715	1.6977

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	109.400	C1	N3	H6	112.559
C1	N4	H7	109.400	C1	N4	H8	112.559
O2	C1	N3	124.030	O2	C1	N4	124.030
N3	C1	N4	111.301	H5	N3	H6	108.516
H7	N4	H8	108.516

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.258
2	O	-0.238
3	N	-0.380
4	N	-0.380
5	H	0.192
6	H	0.179
7	H	0.192
8	H	0.179

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

	x	y	z	Total
	-2.847	-1.951	0.000	3.451
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.799	2.697	0.000
y	2.697	-22.882	0.000
z	0.000	0.000	-17.729

Traceless
	x	y	z
x	-1.494	2.697	0.000
y	2.697	-3.118	0.000
z	0.000	0.000	4.612

Polar
3z²-r²	9.223
x²-y²	1.083
xy	2.697
xz	0.000
yz	0.000

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

	x	y	z
x	0.740	0.361	0.000
y	0.361	3.283	0.000
z	0.000	0.000	3.155

<r²> (average value of r²) Å²

<r²>	71.423
(<r²>)^1/2	8.451

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at PBE1PBE/STO-3G

	hartrees
Energy at 0K	-222.015055
Energy at 298.15K
HF Energy	-222.015055
Nuclear repulsion energy	120.171959

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4014	3541	10.00
2	A₁	3792	3345	11.54
3	A₁	1953	1723	160.86
4	A₁	1732	1528	4.40
5	A₁	1156	1019	2.32
6	A₁	983	867	2.92
7	A₁	456	402	3.07
8	A₂	364	321	0.00
9	A₂	545i	481i	0.00
10	B₁	680	600	8.38
11	B₁	502	443	10.02
12	B₁	473i	417i	579.71
13	B₂	4011	3538	12.93
14	B₂	3784	3338	47.71
15	B₂	1717	1515	93.67
16	B₂	1442	1272	231.68
17	B₂	1007	889	3.77
18	B₂	517	456	5.58

Unscaled Zero Point Vibrational Energy (zpe) 13546.4 cm^-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 11949.3 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/STO-3G

A	B	C
0.34350	0.33465	0.16951

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

Geometric Data calculated at PBE1PBE/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.173
O2	0.000	1.422
N3	1.177	-0.627
N4	-1.177	-0.627
H5	2.094	-0.159
H6	1.165	-1.657
H7	-2.094	-0.159
H8	-1.165	-1.657

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2482	1.4236	1.4236	2.1201	2.1695	2.1201	2.1695
O2	1.2482		2.3629	2.3629	2.6237	3.2915	2.6237	3.2915
N3	1.4236	2.3629		2.3542	1.0291	1.0299	3.3042	2.5581
N4	1.4236	2.3629	2.3542		3.3042	2.5581	1.0291	1.0299
H5	2.1201	2.6237	1.0291	3.3042		1.7624	4.1876	3.5860
H6	2.1695	3.2915	1.0299	2.5581	1.7624		3.5860	2.3290
H7	2.1201	2.6237	3.3042	1.0291	4.1876	3.5860		1.7624
H8	2.1695	3.2915	2.5581	1.0299	3.5860	2.3290	1.7624

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	118.746	C1	N3	H6	123.523
C1	N4	H7	118.746	C1	N4	H8	123.523
O2	C1	N3	124.223	O2	C1	N4	124.223
N3	C1	N4	111.554	H5	N3	H6	117.731
H7	N4	H8	117.731

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.285
2	O	-0.265
3	N	-0.410
4	N	-0.410
5	H	0.206
6	H	0.194
7	H	0.206
8	H	0.194

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	-3.157	3.157
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.735	0.000	0.000
y	0.000	-15.467	0.000
z	0.000	0.000	-20.994

Traceless
	x	y	z
x	-4.505	0.000	0.000
y	0.000	6.398	0.000
z	0.000	0.000	-1.893

Polar
3z²-r²	-3.787
x²-y²	-7.268
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	0.413	0.000	0.000
y	0.000	3.109	0.000
z	0.000	0.000	3.342

<r²> (average value of r²) Å²

<r²>	70.602
(<r²>)^1/2	8.402

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: PBE1PBE/STO-3G

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/STO-3G

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)