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 BLYP/TZVP

	hartrees
Energy at 0K	-225.302067
Energy at 298.15K	-225.308099
HF Energy	-225.302067
Nuclear repulsion energy	122.480636

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 BLYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3576	3567	20.09
2	A	3466	3457	1.49
3	A	1713	1709	392.07
4	A	1592	1588	1.76
5	A	1143	1140	3.74
6	A	906	904	8.24
7	A	541	540	69.54
8	A	464	463	2.23
9	A	357	356	59.92
10	B	3576	3567	30.53
11	B	3459	3450	28.12
12	B	1589	1585	154.93
13	B	1350	1346	224.69
14	B	1002	999	35.96
15	B	736	734	46.27
16	B	563	561	88.78
17	B	524	523	142.45
18	B	433	432	180.33

Unscaled Zero Point Vibrational Energy (zpe) 13494.2 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 13460.5 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 BLYP/TZVP

A	B	C
0.36549	0.33882	0.17724

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

Geometric Data calculated at BLYP/TZVP

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	1.374
N3	0.000	1.173	-0.617
N4	0.000	-1.173	-0.617
H5	0.201	2.007	-0.075
H6	0.427	1.154	-1.539
H7	-0.201	-2.007	-0.075
H8	-0.427	-1.154	-1.539

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2288	1.3987	1.3987	2.0287	2.0858	2.0287	2.0858
O2	1.2288		2.3109	2.3109	2.4832	3.1623	2.4832	3.1623
N3	1.3987	2.3109		2.3451	1.0152	1.0162	3.2314	2.5384
N4	1.3987	2.3109	2.3451		3.2314	2.5384	1.0152	1.0162
H5	2.0287	2.4832	1.0152	3.2314		1.7097	4.0334	3.5393
H6	2.0858	3.1623	1.0162	2.5384	1.7097		3.5393	2.4604
H7	2.0287	2.4832	3.2314	1.0152	4.0334	3.5393		1.7097
H8	2.0858	3.1623	2.5384	1.0162	3.5393	2.4604	1.7097

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.415	C1	N3	H6	118.619
C1	N4	H7	113.415	C1	N4	H8	118.619
O2	C1	N3	123.037	O2	C1	N4	123.037
N3	C1	N4	113.926	H5	N3	H6	114.627
H7	N4	H8	114.627

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.232
2	O	-0.345
3	N	-0.392
4	N	-0.392
5	H	0.234
6	H	0.214
7	H	0.234
8	H	0.214

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	-3.778	3.778
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.577	3.217	0.000
y	3.217	-18.145	0.000
z	0.000	0.000	-25.674

Traceless
	x	y	z
x	-3.668	3.217	0.000
y	3.217	7.480	0.000
z	0.000	0.000	-3.812

Polar
3z²-r²	-7.625
x²-y²	-7.432
xy	3.217
xz	0.000
yz	0.000

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

	x	y	z
x	3.212	0.158	0.000
y	0.158	5.611	0.000
z	0.000	0.000	5.769

<r²> (average value of r²) Å²

<r²>	70.172
(<r²>)^1/2	8.377

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at BLYP/TZVP

	hartrees
Energy at 0K	-225.300769
Energy at 298.15K	-225.306288
HF Energy	-225.300769
Nuclear repulsion energy	122.536434

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 BLYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3603	3594	21.30
2	A'	3486	3478	4.39
3	A'	1706	1702	415.64
4	A'	1598	1594	11.23
5	A'	1135	1132	3.18
6	A'	914	912	10.45
7	A'	728	726	11.55
8	A'	532	531	34.39
9	A'	468	467	10.49
10	A'	368	367	372.25
11	A"	3600	3591	38.96
12	A"	3475	3466	27.60
13	A"	1580	1576	165.59
14	A"	1354	1350	239.02
15	A"	971	969	32.54
16	A"	554	553	17.62
17	A"	379	378	54.57
18	A"	131	131	36.83

Unscaled Zero Point Vibrational Energy (zpe) 13290.3 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 13257.1 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 BLYP/TZVP

A	B	C
0.36794	0.33804	0.17688

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

Geometric Data calculated at BLYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.143	0.000
O2	0.035	1.372	0.000
N3	0.035	-0.608	1.174
N4	0.035	-0.608	-1.174
H5	-0.146	-0.079	2.020
H6	-0.249	-1.582	1.186
H7	-0.146	-0.079	-2.020
H8	-0.249	-1.582	-1.186

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2300	1.3942	1.3942	2.0377	2.1087	2.0377	2.1087
O2	1.2300		2.3025	2.3025	2.4941	3.1963	2.4941	3.1963
N3	1.3942	2.3025		2.3485	1.0135	1.0143	3.2427	2.5693
N4	1.3942	2.3025	2.3485		3.2427	2.5693	1.0135	1.0143
H5	2.0377	2.4941	1.0135	3.2427		1.7215	4.0399	3.5424
H6	2.1087	3.1963	1.0143	2.5693	1.7215		3.5424	2.3727
H7	2.0377	2.4941	3.2427	1.0135	4.0399	3.5424		1.7215
H8	2.1087	3.1963	2.5693	1.0143	3.5424	2.3727	1.7215

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.705	C1	N3	H6	121.408
C1	N4	H7	114.705	C1	N4	H8	121.408
O2	C1	N3	122.543	O2	C1	N4	122.543
N3	C1	N4	114.761	H5	N3	H6	116.186
H7	N4	H8	116.186

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.251
2	O	-0.354
3	N	-0.392
4	N	-0.392
5	H	0.238
6	H	0.206
7	H	0.238
8	H	0.206

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

	x	y	z	Total
	-1.467	-4.083	0.000	4.338
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.133	1.559	0.000
y	1.559	-25.094	0.000
z	0.000	0.000	-17.646

Traceless
	x	y	z
x	-4.763	1.559	0.000
y	1.559	-3.205	0.000
z	0.000	0.000	7.968

Polar
3z²-r²	15.935
x²-y²	-1.038
xy	1.559
xz	0.000
yz	0.000

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

	x	y	z
x	3.146	0.111	0.000
y	0.111	5.776	0.000
z	0.000	0.000	5.624

<r²> (average value of r²) Å²

<r²>	70.198
(<r²>)^1/2	8.378

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at BLYP/TZVP

	hartrees
Energy at 0K	-225.300298
Energy at 298.15K
HF Energy	-225.300298
Nuclear repulsion energy	122.661409

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 BLYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3639	3630	31.05
2	A₁	3512	3504	2.88
3	A₁	1702	1698	448.28
4	A₁	1586	1582	0.47
5	A₁	1109	1106	0.54
6	A₁	922	920	10.15
7	A₁	468	467	3.46
8	A₂	335	334	0.00
9	A₂	369i	368i	0.00
10	B₁	728	726	1.53
11	B₁	545	544	9.93
12	B₁	265i	264i	454.39
13	B₂	3637	3628	48.63
14	B₂	3501	3492	39.55
15	B₂	1572	1568	207.44
16	B₂	1357	1353	265.82
17	B₂	947	944	24.41
18	B₂	548	547	10.79

Unscaled Zero Point Vibrational Energy (zpe) 12737.2 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 12705.4 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 BLYP/TZVP

A	B	C
0.36861	0.33959	0.17675

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

Geometric Data calculated at BLYP/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.143
O2	0.000	1.374
N3	1.170	-0.603
N4	-1.170	-0.603
H5	2.042	-0.091
H6	1.200	-1.615
H7	-2.042	-0.091
H8	-1.200	-1.615

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2312	1.3878	1.3878	2.0550	2.1286	2.0550	2.1286
O2	1.2312		2.2978	2.2978	2.5129	3.2211	2.5129	3.2211
N3	1.3878	2.2978		2.3399	1.0112	1.0118	3.2522	2.5772
N4	1.3878	2.2978	2.3399		3.2522	2.5772	1.0112	1.0118
H5	2.0550	2.5129	1.0112	3.2522		1.7406	4.0833	3.5824
H6	2.1286	3.2211	1.0118	2.5772	1.7406		3.5824	2.4010
H7	2.0550	2.5129	3.2522	1.0112	4.0833	3.5824		1.7406
H8	2.1286	3.2211	2.5772	1.0118	3.5824	2.4010	1.7406

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.004	C1	N3	H6	124.268
C1	N4	H7	117.004	C1	N4	H8	124.268
O2	C1	N3	122.539	O2	C1	N4	122.539
N3	C1	N4	114.922	H5	N3	H6	118.727
H7	N4	H8	118.727

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.287
2	O	-0.364
3	N	-0.424
4	N	-0.424
5	H	0.245
6	H	0.217
7	H	0.245
8	H	0.217

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	-4.368	4.368
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.468	0.000	0.000
y	0.000	-17.007	0.000
z	0.000	0.000	-24.650

Traceless
	x	y	z
x	-5.639	0.000	0.000
y	0.000	8.552	0.000
z	0.000	0.000	-2.912

Polar
3z²-r²	-5.824
x²-y²	-9.461
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	3.065	0.000	0.000
y	0.000	5.594	0.000
z	0.000	0.000	5.721

<r²> (average value of r²) Å²

<r²>	70.125
(<r²>)^1/2	8.374

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: BLYP/TZVP

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: BLYP/TZVP

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)