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/cc-pVTZ

	hartrees
Energy at 0K	-225.110096
Energy at 298.15K	-225.116278
HF Energy	-225.110096
Nuclear repulsion energy	124.232970

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3727	3582	37.96
2	A	3613	3472	3.25
3	A	1834	1762	413.52
4	A	1628	1565	0.45
5	A	1183	1137	3.08
6	A	970	932	8.38
7	A	565	543	69.16
8	A	473	455	2.50
9	A	386	371	66.45
10	B	3727	3581	30.76
11	B	3608	3467	48.58
12	B	1632	1569	206.27
13	B	1433	1378	190.36
14	B	1053	1012	20.33
15	B	793	762	56.53
16	B	583	560	77.11
17	B	541	520	153.07
18	B	447	430	159.22

Unscaled Zero Point Vibrational Energy (zpe) 14097.4 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 13547.6 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/cc-pVTZ

A	B	C
0.37624	0.34901	0.18261

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

Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.143
O2	0.000	0.000	1.354
N3	0.000	1.156	-0.608
N4	0.000	-1.156	-0.608
H5	0.213	1.977	-0.068
H6	0.430	1.126	-1.517
H7	-0.213	-1.977	-0.068
H8	-0.430	-1.126	-1.517

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2114	1.3782	1.3782	1.9991	2.0510	1.9991	2.0510
O2	1.2114		2.2773	2.2773	2.4441	3.1135	2.4441	3.1135
N3	1.3782	2.2773		2.3114	1.0056	1.0057	3.1856	2.4933
N4	1.3782	2.2773	2.3114		3.1856	2.4933	1.0056	1.0057
H5	1.9991	2.4441	1.0056	3.1856		1.6941	3.9759	3.4841
H6	2.0510	3.1135	1.0057	2.4933	1.6941		3.4841	2.4108
H7	1.9991	2.4441	3.1856	1.0056	3.9759	3.4841		1.6941
H8	2.0510	3.1135	2.4933	1.0057	3.4841	2.4108	1.6941

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.061	C1	N3	H6	117.862
C1	N4	H7	113.061	C1	N4	H8	117.862
O2	C1	N3	123.012	O2	C1	N4	123.012
N3	C1	N4	113.977	H5	N3	H6	114.769
H7	N4	H8	114.769

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.239
2	O	-0.348
3	N	-0.262
4	N	-0.262
5	H	0.167
6	H	0.148
7	H	0.167
8	H	0.148

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	-3.737	3.737
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.721	3.121	0.000
y	3.121	-17.651	0.000
z	0.000	0.000	-24.859

Traceless
	x	y	z
x	-3.466	3.121	0.000
y	3.121	7.139	0.000
z	0.000	0.000	-3.673

Polar
3z²-r²	-7.345
x²-y²	-7.070
xy	3.121
xz	0.000
yz	0.000

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

	x	y	z
x	3.023	0.166	0.000
y	0.166	5.229	0.000
z	0.000	0.000	5.287

<r²> (average value of r²) Å²

<r²>	68.084
(<r²>)^1/2	8.251

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at PBE1PBE/cc-pVTZ

	hartrees
Energy at 0K	-225.108663
Energy at 298.15K	-225.114339
HF Energy	-225.108663
Nuclear repulsion energy	124.285299

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3756	3610	41.14
2	A'	3635	3494	7.44
3	A'	1825	1754	436.45
4	A'	1635	1571	11.90
5	A'	1176	1130	2.61
6	A'	977	939	9.82
7	A'	784	754	20.59
8	A'	550	529	25.43
9	A'	478	460	12.26
10	A'	384	369	352.71
11	A"	3754	3607	35.39
12	A"	3626	3485	50.74
13	A"	1625	1562	234.89
14	A"	1436	1380	185.90
15	A"	1018	979	17.38
16	A"	574	552	22.32
17	A"	412	396	52.76
18	A"	140	134	42.12

Unscaled Zero Point Vibrational Energy (zpe) 13893.7 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 13351.9 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/cc-pVTZ

A	B	C
0.37881	0.34810	0.18218

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

Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	0.140	0.000
O2	0.035	1.352	0.000
N3	0.035	-0.599	1.157
N4	0.035	-0.599	-1.157
H5	-0.153	-0.072	1.991
H6	-0.254	-1.560	1.161
H7	-0.153	-0.072	-1.991
H8	-0.254	-1.560	-1.161

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2127	1.3735	1.3735	2.0087	2.0753	2.0087	2.0753
O2	1.2127		2.2689	2.2689	2.4553	3.1486	2.4553	3.1486
N3	1.3735	2.2689		2.3150	1.0038	1.0035	3.1977	2.5262
N4	1.3735	2.2689	2.3150		3.1977	2.5262	1.0038	1.0035
H5	2.0087	2.4553	1.0038	3.1977		1.7069	3.9818	3.4868
H6	2.0753	3.1486	1.0035	2.5262	1.7069		3.4868	2.3216
H7	2.0087	2.4553	3.1977	1.0038	3.9818	3.4868		1.7069
H8	2.0753	3.1486	2.5262	1.0035	3.4868	2.3216	1.7069

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.439	C1	N3	H6	120.842
C1	N4	H7	114.439	C1	N4	H8	120.842
O2	C1	N3	122.514	O2	C1	N4	122.514
N3	C1	N4	114.857	H5	N3	H6	116.500
H7	N4	H8	116.500

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.235
2	O	-0.355
3	N	-0.251
4	N	-0.251
5	H	0.171
6	H	0.141
7	H	0.171
8	H	0.141

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

	x	y	z	Total
	-1.450	-4.050	0.000	4.302
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.281	1.521	0.000
y	1.521	-24.292	0.000
z	0.000	0.000	-17.097

Traceless
	x	y	z
x	-4.586	1.521	0.000
y	1.521	-3.103	0.000
z	0.000	0.000	7.690

Polar
3z²-r²	15.379
x²-y²	-0.989
xy	1.521
xz	0.000
yz	0.000

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

	x	y	z
x	2.962	0.103	0.000
y	0.103	5.285	0.000
z	0.000	0.000	5.240

<r²> (average value of r²) Å²

<r²>	68.115
(<r²>)^1/2	8.253

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at PBE1PBE/cc-pVTZ

	hartrees
Energy at 0K	-225.108086
Energy at 298.15K
HF Energy	-225.108086
Nuclear repulsion energy	124.416259

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3795	3647	54.31
2	A₁	3663	3520	6.22
3	A₁	1817	1746	468.08
4	A₁	1622	1559	2.94
5	A₁	1149	1104	0.37
6	A₁	984	946	8.81
7	A₁	476	458	3.41
8	A₂	377	362	0.00
9	A₂	392i	376i	0.00
10	B₁	784	754	5.38
11	B₁	571	548	8.06
12	B₁	289i	277i	416.19
13	B₂	3793	3645	42.62
14	B₂	3654	3511	68.17
15	B₂	1622	1558	299.13
16	B₂	1441	1384	185.97
17	B₂	991	952	11.86
18	B₂	566	544	14.15

Unscaled Zero Point Vibrational Energy (zpe) 13311.6 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 12792.4 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 PBE1PBE/cc-pVTZ

A	B	C
0.37943	0.34991	0.18204

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

Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.140
O2	0.000	1.355
N3	1.153	-0.594
N4	-1.153	-0.594
H5	2.014	-0.084
H6	1.176	-1.595
H7	-2.014	-0.084
H8	-1.176	-1.595

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2144	1.3667	1.3667	2.0268	2.0961	2.0268	2.0961
O2	1.2144		2.2641	2.2641	2.4754	3.1753	2.4754	3.1753
N3	1.3667	2.2641		2.3053	1.0013	1.0009	3.2078	2.5348
N4	1.3667	2.2641	2.3053		3.2078	2.5348	1.0013	1.0009
H5	2.0268	2.4754	1.0013	3.2078		1.7275	4.0286	3.5302
H6	2.0961	3.1753	1.0009	2.5348	1.7275		3.5302	2.3527
H7	2.0268	2.4754	3.2078	1.0013	4.0286	3.5302		1.7275
H8	2.0961	3.1753	2.5348	1.0009	3.5302	2.3527	1.7275

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.878	C1	N3	H6	123.856
C1	N4	H7	116.878	C1	N4	H8	123.856
O2	C1	N3	122.501	O2	C1	N4	122.501
N3	C1	N4	114.999	H5	N3	H6	119.266
H7	N4	H8	119.266

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.233
2	O	-0.361
3	N	-0.256
4	N	-0.256
5	H	0.174
6	H	0.146
7	H	0.174
8	H	0.146

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	-4.357	4.357
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.640	0.000	0.000
y	0.000	-16.400	0.000
z	0.000	0.000	-23.844

Traceless
	x	y	z
x	-5.518	0.000	0.000
y	0.000	8.343	0.000
z	0.000	0.000	-2.824

Polar
3z²-r²	-5.649
x²-y²	-9.241
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	2.901	0.000	0.000
y	0.000	5.213	0.000
z	0.000	0.000	5.252

<r²> (average value of r²) Å²

<r²>	68.040
(<r²>)^1/2	8.249

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: PBE1PBE/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)