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/6-311G*

	hartrees
Energy at 0K	-225.070330
Energy at 298.15K	-225.076453
HF Energy	-225.070330
Nuclear repulsion energy	122.832809

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3599	3562	10.82
2	A	3487	3450	0.18
3	A	1776	1758	346.21
4	A	1622	1605	0.57
5	A	1161	1149	3.66
6	A	927	917	5.78
7	A	602	596	93.87
8	A	459	454	4.23
9	A	379	375	66.82
10	B	3598	3561	19.21
11	B	3481	3445	16.51
12	B	1622	1605	182.98
13	B	1383	1368	190.92
14	B	1026	1016	27.40
15	B	762	754	91.22
16	B	571	565	188.48
17	B	536	530	121.00
18	B	444	439	94.36

Unscaled Zero Point Vibrational Energy (zpe) 13717.3 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 13574.7 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/6-311G*

A	B	C
0.36620	0.34206	0.17868

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.147
O2	0.000	0.000	1.371
N3	0.000	1.167	-0.620
N4	0.000	-1.167	-0.620
H5	0.220	1.990	-0.067
H6	0.483	1.137	-1.515
H7	-0.220	-1.990	-0.067
H8	-0.483	-1.137	-1.515

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2240	1.3962	1.3962	2.0134	2.0707	2.0134	2.0707
O2	1.2240		2.3075	2.3075	2.4646	3.1390	2.4646	3.1390
N3	1.3962	2.3075		2.3335	1.0159	1.0174	3.2123	2.5186
N4	1.3962	2.3075	2.3335		3.2123	2.5186	1.0159	1.0174
H5	2.0134	2.4646	1.0159	3.2123		1.7007	4.0040	3.5174
H6	2.0707	3.1390	1.0174	2.5186	1.7007		3.5174	2.4719
H7	2.0134	2.4646	3.2123	1.0159	4.0040	3.5174		1.7007
H8	2.0707	3.1390	2.5186	1.0174	3.5174	2.4719	1.7007

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.209	C1	N3	H6	117.317
C1	N4	H7	112.209	C1	N4	H8	117.317
O2	C1	N3	123.313	O2	C1	N4	123.313
N3	C1	N4	113.375	H5	N3	H6	113.529
H7	N4	H8	113.529

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.502
2	O	-0.349
3	N	-0.749
4	N	-0.749
5	H	0.344
6	H	0.329
7	H	0.344
8	H	0.329

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	-3.470	3.470
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.781	3.581	0.000
y	3.581	-17.845	0.000
z	0.000	0.000	-24.874

Traceless
	x	y	z
x	-3.421	3.581	0.000
y	3.581	6.982	0.000
z	0.000	0.000	-3.561

Polar
3z²-r²	-7.122
x²-y²	-6.936
xy	3.581
xz	0.000
yz	0.000

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

	x	y	z
x	2.537	0.210	0.000
y	0.210	5.169	0.000
z	0.000	0.000	5.174

<r²> (average value of r²) Å²

<r²>	69.322
(<r²>)^1/2	8.326

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-225.068215
Energy at 298.15K	-225.073767
HF Energy	-225.068215
Nuclear repulsion energy	122.880133

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3630	3593	11.10
2	A'	3512	3475	4.25
3	A'	1765	1747	368.76
4	A'	1627	1610	16.42
5	A'	1154	1142	3.29
6	A'	936	926	7.47
7	A'	745	737	22.06
8	A'	543	538	50.39
9	A'	467	462	28.48
10	A'	400	395	358.25
11	A"	3628	3590	27.85
12	A"	3500	3464	14.08
13	A"	1611	1594	195.20
14	A"	1390	1376	199.90
15	A"	989	978	24.46
16	A"	554	548	24.42
17	A"	402	398	78.47
18	A"	111	110	43.78

Unscaled Zero Point Vibrational Energy (zpe) 13481.6 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 13341.4 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/6-311G*

A	B	C
0.36983	0.34032	0.17815

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.142	0.000
O2	0.039	1.367	0.000
N3	0.039	-0.608	1.170
N4	0.039	-0.608	-1.170
H5	-0.161	-0.069	2.005
H6	-0.286	-1.570	1.185
H7	-0.161	-0.069	-2.005
H8	-0.286	-1.570	-1.185

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2260	1.3904	1.3904	2.0232	2.1019	2.0232	2.1019
O2	1.2260		2.2962	2.2962	2.4748	3.1837	2.4748	3.1837
N3	1.3904	2.2962		2.3405	1.0139	1.0151	3.2272	2.5645
N4	1.3904	2.2962	2.3405		3.2272	2.5645	1.0139	1.0151
H5	2.0232	2.4748	1.0139	3.2272		1.7148	4.0106	3.5277
H6	2.1019	3.1837	1.0151	2.5645	1.7148		3.5277	2.3697
H7	2.0232	2.4748	3.2272	1.0139	4.0106	3.5277		1.7148
H8	2.1019	3.1837	2.5645	1.0151	3.5277	2.3697	1.7148

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.673	C1	N3	H6	121.018
C1	N4	H7	113.673	C1	N4	H8	121.018
O2	C1	N3	122.589	O2	C1	N4	122.589
N3	C1	N4	114.632	H5	N3	H6	115.377
H7	N4	H8	115.377

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.535
2	O	-0.361
3	N	-0.755
4	N	-0.755
5	H	0.347
6	H	0.321
7	H	0.347
8	H	0.321

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

	x	y	z	Total
	-1.746	-3.859	0.000	4.236
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.475	1.846	0.000
y	1.846	-24.131	0.000
z	0.000	0.000	-17.163

Traceless
	x	y	z
x	-4.828	1.846	0.000
y	1.846	-2.812	0.000
z	0.000	0.000	7.640

Polar
3z²-r²	15.280
x²-y²	-1.344
xy	1.846
xz	0.000
yz	0.000

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

	x	y	z
x	2.439	0.158	0.000
y	0.158	5.186	0.000
z	0.000	0.000	5.208

<r²> (average value of r²) Å²

<r²>	69.368
(<r²>)^1/2	8.329

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-225.067480
Energy at 298.15K
HF Energy	-225.067480
Nuclear repulsion energy	123.027160

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3677	3638	19.17
2	A₁	3545	3509	1.09
3	A₁	1763	1744	405.03
4	A₁	1609	1593	0.12
5	A₁	1121	1110	0.14
6	A₁	947	937	6.40
7	A₁	464	459	3.74
8	A₂	346	343	0.00
9	A₂	416i	411i	0.00
10	B₁	750	742	4.86
11	B₁	561	556	11.16
12	B₁	291i	288i	519.40
13	B₂	3674	3636	38.73
14	B₂	3534	3497	26.38
15	B₂	1600	1584	265.96
16	B₂	1395	1380	212.34
17	B₂	956	946	14.88
18	B₂	545	539	13.23

Unscaled Zero Point Vibrational Energy (zpe) 12890.3 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 12756.2 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/6-311G*

A	B	C
0.37051	0.34232	0.17793

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.143
O2	0.000	1.370
N3	1.165	-0.602
N4	-1.165	-0.602
H5	2.034	-0.086
H6	1.202	-1.613
H7	-2.034	-0.086
H8	-1.202	-1.613

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2272	1.3826	1.3826	2.0468	2.1281	2.0468	2.1281
O2	1.2272		2.2905	2.2905	2.5015	3.2164	2.5015	3.2164
N3	1.3826	2.2905		2.3295	1.0109	1.0119	3.2401	2.5737
N4	1.3826	2.2905	2.3295		3.2401	2.5737	1.0109	1.0119
H5	2.0468	2.5015	1.0109	3.2401		1.7393	4.0680	3.5783
H6	2.1281	3.2164	1.0119	2.5737	1.7393		3.5783	2.4039
H7	2.0468	2.5015	3.2401	1.0109	4.0680	3.5783		1.7393
H8	2.1281	3.2164	2.5737	1.0119	3.5783	2.4039	1.7393

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.697	C1	N3	H6	124.710
C1	N4	H7	116.697	C1	N4	H8	124.710
O2	C1	N3	122.603	O2	C1	N4	122.603
N3	C1	N4	114.794	H5	N3	H6	118.593
H7	N4	H8	118.593

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.601
2	O	-0.375
3	N	-0.800
4	N	-0.800
5	H	0.356
6	H	0.331
7	H	0.356
8	H	0.331

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	-4.242	4.242
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.912	0.000	0.000
y	0.000	-16.275	0.000
z	0.000	0.000	-23.494

Traceless
	x	y	z
x	-6.028	0.000	0.000
y	0.000	8.428	0.000
z	0.000	0.000	-2.400

Polar
3z²-r²	-4.800
x²-y²	-9.638
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	2.325	0.000	0.000
y	0.000	5.186	0.000
z	0.000	0.000	5.135

<r²> (average value of r²) Å²

<r²>	69.267
(<r²>)^1/2	8.323

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: PBEPBE/6-311G*

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/6-311G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)