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 PBEPBE/6-31G*

	hartrees
Energy at 0K	-225.006421
Energy at 298.15K	-225.012545
HF Energy	-225.006421
Nuclear repulsion energy	122.520732

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 PBEPBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3588	3537	15.52
2	A	3473	3424	0.37
3	A	1793	1768	304.78
4	A	1608	1585	0.03
5	A	1160	1144	2.64
6	A	931	918	4.73
7	A	624	615	97.19
8	A	455	448	3.08
9	A	384	379	62.15
10	B	3588	3536	25.65
11	B	3469	3419	22.09
12	B	1610	1587	169.42
13	B	1390	1370	179.58
14	B	1029	1014	23.50
15	B	759	748	120.59
16	B	575	567	243.41
17	B	536	528	77.92
18	B	449	442	57.60

Unscaled Zero Point Vibrational Energy (zpe) 13710.8 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 13514.8 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 PBEPBE/6-31G*

A	B	C
0.36368	0.34106	0.17793

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

Geometric Data calculated at PBEPBE/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	1.375
N3	0.000	1.169	-0.623
N4	0.000	-1.169	-0.623
H5	0.242	1.987	-0.064
H6	0.494	1.132	-1.515
H7	-0.242	-1.987	-0.064
H8	-0.494	-1.132	-1.515

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2299	1.3988	1.3988	2.0123	2.0695	2.0123	2.0695
O2	1.2299		2.3148	2.3148	2.4652	3.1431	2.4652	3.1431
N3	1.3988	2.3148		2.3382	1.0193	1.0208	3.2140	2.5172
N4	1.3988	2.3148	2.3382		3.2140	2.5172	1.0193	1.0208
H5	2.0123	2.4652	1.0193	3.2140		1.7026	4.0028	3.5177
H6	2.0695	3.1431	1.0208	2.5172	1.7026		3.5177	2.4708
H7	2.0123	2.4652	3.2140	1.0193	4.0028	3.5177		1.7026
H8	2.0695	3.1431	2.5172	1.0208	3.5177	2.4708	1.7026

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	111.689	C1	N3	H6	116.724
C1	N4	H7	111.689	C1	N4	H8	116.724
O2	C1	N3	123.302	O2	C1	N4	123.302
N3	C1	N4	113.396	H5	N3	H6	113.145
H7	N4	H8	113.145

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.597
2	O	-0.467
3	N	-0.726
4	N	-0.726
5	H	0.338
6	H	0.323
7	H	0.338
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	-3.367	3.367
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.279	3.733	0.000
y	3.733	-17.712	0.000
z	0.000	0.000	-24.520

Traceless
	x	y	z
x	-3.163	3.733	0.000
y	3.733	6.687	0.000
z	0.000	0.000	-3.524

Polar
3z²-r²	-7.048
x²-y²	-6.567
xy	3.733
xz	0.000
yz	0.000

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

	x	y	z
x	2.142	0.232	0.000
y	0.232	4.934	0.000
z	0.000	0.000	5.000

<r²> (average value of r²) Å²

<r²>	69.328
(<r²>)^1/2	8.326

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at PBEPBE/6-31G*

	hartrees
Energy at 0K	-225.004189
Energy at 298.15K	-225.009945
HF Energy	-225.004189
Nuclear repulsion energy	122.549913

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 PBEPBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3615	3563	15.08
2	A'	3496	3446	6.11
3	A'	1784	1759	318.63
4	A'	1618	1595	18.16
5	A'	1158	1141	3.30
6	A'	939	925	6.52
7	A'	738	727	37.67
8	A'	543	536	83.79
9	A'	480	473	146.54
10	A'	439	432	184.78
11	A"	3613	3561	34.78
12	A"	3485	3435	17.04
13	A"	1602	1579	178.37
14	A"	1395	1375	181.64
15	A"	996	982	22.67
16	A"	552	544	32.69
17	A"	432	425	107.14
18	A"	206	203	30.02

Unscaled Zero Point Vibrational Energy (zpe) 13544.2 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 13350.6 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 PBEPBE/6-31G*

A	B	C
0.36714	0.33910	0.17742

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.141	0.000
O2	0.044	1.372	0.000
N3	0.044	-0.612	1.173
N4	0.044	-0.612	-1.173
H5	-0.179	-0.065	2.002
H6	-0.320	-1.563	1.180
H7	-0.179	-0.065	-2.002
H8	-0.320	-1.563	-1.180

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2315	1.3940	1.3940	2.0209	2.0983	2.0209	2.0983
O2	1.2315		2.3042	2.3042	2.4743	3.1842	2.4743	3.1842
N3	1.3940	2.3042		2.3456	1.0175	1.0188	3.2290	2.5639
N4	1.3940	2.3042	2.3456		3.2290	2.5639	1.0175	1.0188
H5	2.0209	2.4743	1.0175	3.2290		1.7145	4.0038	3.5197
H6	2.0983	3.1842	1.0188	2.5639	1.7145		3.5197	2.3599
H7	2.0209	2.4743	3.2290	1.0175	4.0038	3.5197		1.7145
H8	2.0983	3.1842	2.5639	1.0188	3.5197	2.3599	1.7145

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.940	C1	N3	H6	120.034
C1	N4	H7	112.940	C1	N4	H8	120.034
O2	C1	N3	122.599	O2	C1	N4	122.599
N3	C1	N4	114.563	H5	N3	H6	114.705
H7	N4	H8	114.705

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.616
2	O	-0.478
3	N	-0.722
4	N	-0.722
5	H	0.340
6	H	0.313
7	H	0.340
8	H	0.313

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

	x	y	z	Total
	-1.953	-3.681	0.000	4.167
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.945	2.001	0.000
y	2.001	-23.921	0.000
z	0.000	0.000	-17.059

Traceless
	x	y	z
x	-4.456	2.001	0.000
y	2.001	-2.919	0.000
z	0.000	0.000	7.375

Polar
3z²-r²	14.749
x²-y²	-1.024
xy	2.001
xz	0.000
yz	0.000

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

	x	y	z
x	2.019	0.206	0.000
y	0.206	5.049	0.000
z	0.000	0.000	4.986

<r²> (average value of r²) Å²

<r²>	69.400
(<r²>)^1/2	8.331

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at PBEPBE/6-31G*

	hartrees
Energy at 0K	-225.002910
Energy at 298.15K
HF Energy	-225.002910
Nuclear repulsion energy	122.745192

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 PBEPBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3672	3620	25.91
2	A₁	3542	3492	2.49
3	A₁	1782	1756	356.93
4	A₁	1597	1574	1.68
5	A₁	1116	1101	0.02
6	A₁	952	939	5.17
7	A₁	461	455	3.88
8	A₂	351	346	0.00
9	A₂	450i	443i	0.00
10	B₁	738	728	6.73
11	B₁	563	555	11.17
12	B₁	349i	344i	533.31
13	B₂	3670	3618	51.10
14	B₂	3531	3480	34.10
15	B₂	1592	1569	270.26
16	B₂	1402	1382	187.21
17	B₂	954	940	11.83
18	B₂	539	532	13.46

Unscaled Zero Point Vibrational Energy (zpe) 12831.6 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 12648.2 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 PBEPBE/6-31G*

A	B	C
0.36787	0.34183	0.17719

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.143
O2	0.000	1.376
N3	1.166	-0.604
N4	-1.166	-0.604
H5	2.037	-0.086
H6	1.201	-1.618
H7	-2.037	-0.086
H8	-1.201	-1.618

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2329	1.3841	1.3841	2.0498	2.1314	2.0498	2.1314
O2	1.2329		2.2971	2.2971	2.5072	3.2256	2.5072	3.2256
N3	1.3841	2.2971		2.3310	1.0136	1.0148	3.2440	2.5748
N4	1.3841	2.2971	2.3310		3.2440	2.5748	1.0136	1.0148
H5	2.0498	2.5072	1.0136	3.2440		1.7450	4.0739	3.5821
H6	2.1314	3.2256	1.0148	2.5748	1.7450		3.5821	2.4022
H7	2.0498	2.5072	3.2440	1.0136	4.0739	3.5821		1.7450
H8	2.1314	3.2256	2.5748	1.0148	3.5821	2.4022	1.7450

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.652	C1	N3	H6	124.650
C1	N4	H7	116.652	C1	N4	H8	124.650
O2	C1	N3	122.639	O2	C1	N4	122.639
N3	C1	N4	114.721	H5	N3	H6	118.698
H7	N4	H8	118.698

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.672
2	O	-0.496
3	N	-0.752
4	N	-0.752
5	H	0.345
6	H	0.320
7	H	0.345
8	H	0.320

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	-4.148	4.148
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.469	0.000	0.000
y	0.000	-15.988	0.000
z	0.000	0.000	-23.133

Traceless
	x	y	z
x	-5.908	0.000	0.000
y	0.000	8.313	0.000
z	0.000	0.000	-2.405

Polar
3z²-r²	-4.809
x²-y²	-9.480
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	1.843	0.000	0.000
y	0.000	4.956	0.000
z	0.000	0.000	5.024

<r²> (average value of r²) Å²

<r²>	69.264
(<r²>)^1/2	8.323

All results from a given calculation for NH₂CONH₂ (Urea)

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

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)