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	-224.944985
Energy at 298.15K	-224.950722
HF Energy	-224.944985
Nuclear repulsion energy	121.882217

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	3694	3643	20.07
2	A	3551	3502	1.66
3	A	1708	1684	324.44
4	A	1629	1607	5.58
5	A	1125	1109	0.82
6	A	953	940	3.52
7	A	469	463	4.00
8	A	467	461	0.00
9	A	150	148	0.00
10	B	3691	3640	42.05
11	B	3540	3491	32.44
12	B	1617	1595	230.38
13	B	1435	1415	243.02
14	B	987	973	11.53
15	B	741	731	96.88
16	B	567	559	89.91
17	B	541	533	12.93
18	B	462	456	615.31

Unscaled Zero Point Vibrational Energy (zpe) 13663.1 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 13474.5 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 PBEPBE/6-31G

A	B	C
0.36025	0.33888	0.17462

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	0.133
O2	0.000	0.000	1.394
N3	0.000	1.171	-0.609
N4	0.000	-1.171	-0.609
H5	-0.000	2.041	-0.090
H6	-0.000	1.206	-1.622
H7	0.000	-2.041	-0.090
H8	0.000	-1.206	-1.622

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2603	1.3867	1.3867	2.0528	2.1300	2.0528	2.1300
O2	1.2603		2.3200	2.3200	2.5229	3.2481	2.5229	3.2481
N3	1.3867	2.3200		2.3425	1.0126	1.0138	3.2536	2.5844
N4	1.3867	2.3200	2.3425		3.2536	2.5844	1.0126	1.0138
H5	2.0528	2.5229	1.0126	3.2536		1.7447	4.0813	3.5903
H6	2.1300	3.2481	1.0138	2.5844	1.7447		3.5903	2.4125
H7	2.0528	2.5229	3.2536	1.0126	4.0813	3.5903		1.7447
H8	2.1300	3.2481	2.5844	1.0138	3.5903	2.4125	1.7447

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.793	C1	N3	H6	124.346
C1	N4	H7	116.793	C1	N4	H8	124.346
O2	C1	N3	122.367	O2	C1	N4	122.367
N3	C1	N4	115.266	H5	N3	H6	118.861
H7	N4	H8	118.861

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.607
2	O	-0.450
3	N	-0.726
4	N	-0.726
5	H	0.337
6	H	0.311
7	H	0.337
8	H	0.311

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	-4.506	4.506
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.803	-0.001	0.000
y	-0.001	-15.997	0.000
z	0.000	0.000	-23.920

Traceless
	x	y	z
x	-5.845	-0.001	0.000
y	-0.001	8.865	0.000
z	0.000	0.000	-3.020

Polar
3z²-r²	-6.039
x²-y²	-9.807
xy	-0.001
xz	0.000
yz	0.000

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

	x	y	z
x	1.490	0.000	0.000
y	0.000	4.807	0.000
z	0.000	0.000	5.054

<r²> (average value of r²) Å²

<r²>	70.242
(<r²>)^1/2	8.381

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at PBEPBE/6-31G

	hartrees
Energy at 0K	-224.944985
Energy at 298.15K	-224.950723
HF Energy	-224.944985
Nuclear repulsion energy	121.881202

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'	3694	3643	20.07
2	A'	3551	3502	1.66
3	A'	1708	1684	323.97
4	A'	1629	1607	5.85
5	A'	1125	1109	0.83
6	A'	953	940	3.50
7	A'	742	731	96.86
8	A'	567	559	89.81
9	A'	469	462	4.03
10	A'	462	456	615.35
11	A"	3691	3640	42.12
12	A"	3540	3491	32.41
13	A"	1617	1595	230.71
14	A"	1435	1415	242.72
15	A"	987	973	11.50
16	A"	541	533	12.94
17	A"	467	461	0.00
18	A"	151	149	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13663.3 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 13474.7 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
0.36026	0.33886	0.17462

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	0.000	0.133	0.000
O2	0.000	1.394	0.000
N3	0.000	-0.609	1.171
N4	0.000	-0.609	-1.171
H5	0.000	-0.090	2.041
H6	-0.001	-1.622	1.206
H7	0.000	-0.090	-2.041
H8	-0.001	-1.622	-1.206

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2604	1.3866	1.3866	2.0528	2.1299	2.0528	2.1299
O2	1.2604		2.3200	2.3200	2.5228	3.2481	2.5228	3.2481
N3	1.3866	2.3200		2.3425	1.0126	1.0138	3.2536	2.5846
N4	1.3866	2.3200	2.3425		3.2536	2.5846	1.0126	1.0138
H5	2.0528	2.5228	1.0126	3.2536		1.7448	4.0812	3.5905
H6	2.1299	3.2481	1.0138	2.5846	1.7448		3.5905	2.4129
H7	2.0528	2.5228	3.2536	1.0126	4.0812	3.5905		1.7448
H8	2.1299	3.2481	2.5846	1.0138	3.5905	2.4129	1.7448

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.790	C1	N3	H6	124.347
C1	N4	H7	116.790	C1	N4	H8	124.347
O2	C1	N3	122.360	O2	C1	N4	122.360
N3	C1	N4	115.281	H5	N3	H6	118.863
H7	N4	H8	118.863

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.607
2	O	-0.451
3	N	-0.726
4	N	-0.726
5	H	0.337
6	H	0.311
7	H	0.337
8	H	0.311

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

	x	y	z	Total
	-0.002	-4.507	0.000	4.507
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.803	0.004	0.000
y	0.004	-23.920	0.000
z	0.000	0.000	-15.996

Traceless
	x	y	z
x	-5.845	0.004	0.000
y	0.004	-3.021	0.000
z	0.000	0.000	8.866

Polar
3z²-r²	17.732
x²-y²	-1.883
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	1.490	0.001	0.000
y	0.001	5.054	0.000
z	0.000	0.000	4.808

<r²> (average value of r²) Å²

<r²>	70.242
(<r²>)^1/2	8.381

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at PBEPBE/6-31G

	hartrees
Energy at 0K	-224.944985
Energy at 298.15K	-224.950721
HF Energy	-224.944985
Nuclear repulsion energy	121.878422

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	3694	3643	20.04
2	A₁	3551	3502	1.66
3	A₁	1708	1684	324.60
4	A₁	1629	1607	5.47
5	A₁	1125	1109	0.81
6	A₁	953	940	3.53
7	A₁	469	462	4.00
8	A₂	467	460	0.00
9	A₂	150	148	0.00
10	B₁	741	731	96.68
11	B₁	566	559	89.29
12	B₁	462	456	616.19
13	B₂	3691	3640	42.19
14	B₂	3540	3492	32.41
15	B₂	1617	1595	230.10
16	B₂	1434	1415	243.14
17	B₂	987	973	11.56
18	B₂	541	533	12.92

Unscaled Zero Point Vibrational Energy (zpe) 13662.5 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 13474.0 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
0.36025	0.33883	0.17461

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	0.133
O2	0.000	1.394
N3	1.171	-0.609
N4	-1.171	-0.609
H5	2.041	-0.090
H6	1.206	-1.622
H7	-2.041	-0.090
H8	-1.206	-1.622

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2603	1.3868	1.3868	2.0531	2.1298	2.0531	2.1298
O2	1.2603		2.3200	2.3200	2.5233	3.2480	2.5233	3.2480
N3	1.3868	2.3200		2.3427	1.0126	1.0138	3.2539	2.5842
N4	1.3868	2.3200	2.3427		3.2539	2.5842	1.0126	1.0138
H5	2.0531	2.5233	1.0126	3.2539		1.7447	4.0818	3.5902
H6	2.1298	3.2480	1.0138	2.5842	1.7447		3.5902	2.4120
H7	2.0531	2.5233	3.2539	1.0126	4.0818	3.5902		1.7447
H8	2.1298	3.2480	2.5842	1.0138	3.5902	2.4120	1.7447

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.812	C1	N3	H6	124.324
C1	N4	H7	116.812	C1	N4	H8	124.324
O2	C1	N3	122.364	O2	C1	N4	122.364
N3	C1	N4	115.271	H5	N3	H6	118.864
H7	N4	H8	118.864

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.607
2	O	-0.450
3	N	-0.726
4	N	-0.726
5	H	0.337
6	H	0.311
7	H	0.337
8	H	0.311

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	-4.506	4.506
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.803	0.000	0.000
y	0.000	-15.996	0.000
z	0.000	0.000	-23.921

Traceless
	x	y	z
x	-5.845	0.000	0.000
y	0.000	8.866	0.000
z	0.000	0.000	-3.021

Polar
3z²-r²	-6.042
x²-y²	-9.808
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	1.490	0.000	0.000
y	0.000	4.808	0.000
z	0.000	0.000	5.054

<r²> (average value of r²) Å²

<r²>	70.246
(<r²>)^1/2	8.381

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)