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 B3LYP/6-31+G**

	hartrees
Energy at 0K	-225.291760
Energy at 298.15K	-225.297863
HF Energy	-225.291760
Nuclear repulsion energy	123.287814

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 B3LYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3708	3575	43.35
2	A	3587	3459	4.04
3	A	1792	1728	489.96
4	A	1635	1576	0.26
5	A	1173	1131	2.96
6	A	956	922	10.32
7	A	544	524	66.84
8	A	475	458	2.33
9	A	363	350	71.70
10	B	3707	3575	38.39
11	B	3582	3453	51.67
12	B	1636	1578	215.46
13	B	1413	1363	238.35
14	B	1040	1003	24.84
15	B	769	742	56.27
16	B	575	555	70.80
17	B	538	519	177.81
18	B	445	429	192.59

Unscaled Zero Point Vibrational Energy (zpe) 13969.5 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 13469.4 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 B3LYP/6-31+G**

A	B	C
0.37132	0.34295	0.17964

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.140
O2	0.000	0.000	1.364
N3	-0.112	1.160	-0.611
N4	0.112	-1.160	-0.611
H5	0.000	2.005	-0.069
H6	0.301	1.185	-1.533
H7	0.000	-2.005	-0.069
H8	-0.301	-1.185	-1.533

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2246	1.3863	1.3863	2.0159	2.0719	2.0159	2.0719
O2	1.2246		2.2935	2.2935	2.4646	3.1447	2.4646	3.1447
N3	1.3863	2.2935		2.3308	1.0103	1.0105	3.2132	2.5268
N4	1.3863	2.2935	2.3308		3.2132	2.5268	1.0103	1.0105
H5	2.0159	2.4646	1.0103	3.2132		1.7052	4.0103	3.5229
H6	2.0719	3.1447	1.0105	2.5268	1.7052		3.5229	2.4450
H7	2.0159	2.4646	3.2132	1.0103	4.0103	3.5229		1.7052
H8	2.0719	3.1447	2.5268	1.0105	3.5229	2.4450	1.7052

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.605	C1	N3	H6	118.802
C1	N4	H7	113.605	C1	N4	H8	118.802
O2	C1	N3	122.789	O2	C1	N4	122.789
N3	C1	N4	114.423	H5	N3	H6	115.095
H7	N4	H8	115.095

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.521
2	O	-0.551
3	N	-0.590
4	N	-0.590
5	H	0.316
6	H	0.289
7	H	0.316
8	H	0.289

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	-3.975	3.975
CHELPG
AIM
ESP	0.011	-0.006	-3.961	3.961

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.363	2.461	0.000
y	2.461	-17.458	0.000
z	0.000	0.000	-25.777

Traceless
	x	y	z
x	-4.745	2.461	0.000
y	2.461	8.612	0.000
z	0.000	0.000	-3.866

Polar
3z²-r²	-7.732
x²-y²	-8.905
xy	2.461
xz	0.000
yz	0.000

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

	x	y	z
x	3.598	-0.122	0.000
y	-0.122	5.425	0.000
z	0.000	0.000	5.796

<r²> (average value of r²) Å²

<r²>	69.479
(<r²>)^1/2	8.335

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-225.290530
Energy at 298.15K
HF Energy	-225.290530
Nuclear repulsion energy	123.347099

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 B3LYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3739	3605	47.58
2	A'	3611	3482	8.61
3	A'	1781	1718	523.99
4	A'	1638	1580	8.32
5	A'	1161	1120	2.32
6	A'	964	929	11.16
7	A'	762	735	15.18
8	A'	547	527	26.62
9	A'	478	461	8.24
10	A'	328	317	434.68
11	A"	3737	3603	45.73
12	A"	3602	3473	55.05
13	A"	1628	1570	245.27
14	A"	1418	1367	242.30
15	A"	1007	971	20.34
16	A"	568	547	17.83
17	A"	390	376	36.20
18	A"	40i	39i	37.49

Unscaled Zero Point Vibrational Energy (zpe) 13659.0 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 13170.0 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 B3LYP/6-31+G**

A	B	C
0.37378	0.34230	0.17922

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.137	0.000
O2	0.030	1.363	0.000
N3	0.030	-0.602	1.167
N4	0.030	-0.602	-1.167
H5	-0.127	-0.074	2.011
H6	-0.217	-1.579	1.184
H7	-0.127	-0.074	-2.011
H8	-0.217	-1.579	-1.184

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2262	1.3811	1.3811	2.0268	2.0970	2.0268	2.0970
O2	1.2262		2.2850	2.2850	2.4770	3.1812	2.4770	3.1812
N3	1.3811	2.2850		2.3334	1.0084	1.0083	3.2255	2.5581
N4	1.3811	2.2850	2.3334		3.2255	2.5581	1.0084	1.0083
H5	2.0268	2.4770	1.0084	3.2255		1.7198	4.0229	3.5336
H6	2.0970	3.1812	1.0083	2.5581	1.7198		3.5336	2.3687
H7	2.0268	2.4770	3.2255	1.0084	4.0229	3.5336		1.7198
H8	2.0970	3.1812	2.5581	1.0083	3.5336	2.3687	1.7198

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.148	C1	N3	H6	121.936
C1	N4	H7	115.148	C1	N4	H8	121.936
O2	C1	N3	122.305	O2	C1	N4	122.305
N3	C1	N4	115.287	H5	N3	H6	117.033
H7	N4	H8	117.033

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.554
2	O	-0.569
3	N	-0.591
4	N	-0.591
5	H	0.319
6	H	0.280
7	H	0.319
8	H	0.280

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

	x	y	z	Total
	-1.353	-4.326	0.000	4.533
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.451	1.456	0.000
y	1.456	-25.142	0.000
z	0.000	0.000	-17.410

Traceless
	x	y	z
x	-5.176	1.456	0.000
y	1.456	-3.212	0.000
z	0.000	0.000	8.387

Polar
3z²-r²	16.775
x²-y²	-1.309
xy	1.456
xz	0.000
yz	0.000

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

	x	y	z
x	3.572	0.031	0.000
y	0.031	5.716	0.000
z	0.000	0.000	5.437

<r²> (average value of r²) Å²

<r²>	69.509
(<r²>)^1/2	8.337

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-225.290264
Energy at 298.15K
HF Energy	-225.290264
Nuclear repulsion energy	123.427236

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 B3LYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3766	3631	57.55
2	A₁	3630	3500	7.16
3	A₁	1778	1714	560.87
4	A₁	1630	1571	0.18
5	A₁	1142	1101	0.25
6	A₁	970	935	10.37
7	A₁	478	461	3.30
8	A₂	364	351	0.00
9	A₂	355i	342i	0.00
10	B₁	762	734	5.05
11	B₁	561	541	9.59
12	B₁	232i	224i	503.66
13	B₂	3763	3629	51.75
14	B₂	3621	3491	70.61
15	B₂	1623	1565	289.87
16	B₂	1420	1369	255.14
17	B₂	987	951	14.49
18	B₂	562	542	12.72

Unscaled Zero Point Vibrational Energy (zpe) 13234.2 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 12760.4 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 B3LYP/6-31+G**

A	B	C
0.37399	0.34359	0.17907

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.138
O2	0.000	1.365
N3	1.163	-0.598
N4	-1.163	-0.598
H5	2.029	-0.084
H6	1.194	-1.604
H7	-2.029	-0.084
H8	-1.194	-1.604

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2270	1.3767	1.3767	2.0407	2.1122	2.0407	2.1122
O2	1.2270		2.2821	2.2821	2.4930	3.2004	2.4930	3.2004
N3	1.3767	2.2821		2.3265	1.0067	1.0065	3.2330	2.5628
N4	1.3767	2.2821	2.3265		3.2330	2.5628	1.0067	1.0065
H5	2.0407	2.4930	1.0067	3.2330		1.7345	4.0573	3.5631
H6	2.1122	3.2004	1.0065	2.5628	1.7345		3.5631	2.3877
H7	2.0407	2.4930	3.2330	1.0067	4.0573	3.5631		1.7345
H8	2.1122	3.2004	2.5628	1.0065	3.5631	2.3877	1.7345

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.939	C1	N3	H6	124.078
C1	N4	H7	116.939	C1	N4	H8	124.078
O2	C1	N3	122.335	O2	C1	N4	122.335
N3	C1	N4	115.331	H5	N3	H6	118.983
H7	N4	H8	118.983

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.612
2	O	-0.591
3	N	-0.622
4	N	-0.622
5	H	0.323
6	H	0.288
7	H	0.323
8	H	0.288

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	-4.564	4.564
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.753	0.000	0.000
y	0.000	-16.917	0.000
z	0.000	0.000	-24.787

Traceless
	x	y	z
x	-5.901	0.000	0.000
y	0.000	8.853	0.000
z	0.000	0.000	-2.952

Polar
3z²-r²	-5.903
x²-y²	-9.836
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	3.534	0.000	0.000
y	0.000	5.392	0.000
z	0.000	0.000	5.624

<r²> (average value of r²) Å²

<r²>	69.471
(<r²>)^1/2	8.335

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: B3LYP/6-31+G**

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: B3LYP/6-31+G**

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)