CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2	¹A
1	2	no	CS	¹A^'
1	3	yes	C2V	¹A₁

Conformer 1 (C2)

Jump to S1C2 S1C3

Energy calculated at HSEh1PBE/3-21G*

	hartrees
Energy at 0K	-223.788064
Energy at 298.15K	-223.793895
HF Energy	-223.788064
Nuclear repulsion energy	123.160312

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 HSEh1PBE/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3734	3584	36.01
2	A	3605	3460	5.79
3	A	1801	1729	329.43
4	A	1695	1627	3.20
5	A	1174	1127	0.44
6	A	973	934	5.23
7	A	492	472	3.34
8	A	487	468	0.04
9	A	138	133	0.00
10	B	3730	3581	39.77
11	B	3595	3451	47.74
12	B	1666	1599	196.59
13	B	1450	1392	286.74
14	B	1017	976	12.87
15	B	814	782	140.46
16	B	586	563	85.02
17	B	562	540	13.80
18	B	472	453	607.13

Unscaled Zero Point Vibrational Energy (zpe) 13995.1 cm^-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 13433.9 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 HSEh1PBE/3-21G*

A	B	C
0.36562	0.34866	0.17847

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

Geometric Data calculated at HSEh1PBE/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.144
O2	0.000	0.000	1.381
N3	0.000	1.154	-0.606
N4	0.000	-1.154	-0.606
H5	0.003	2.027	-0.101
H6	-0.001	1.172	-1.614
H7	-0.003	-2.027	-0.101
H8	0.001	-1.172	-1.614

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2371	1.3761	1.3761	2.0418	2.1132	2.0418	2.1132
O2	1.2371		2.2975	2.2975	2.5108	3.2165	2.5108	3.2165
N3	1.3761	2.2975		2.3080	1.0088	1.0086	3.2210	2.5357
N4	1.3761	2.2975	2.3080		3.2210	2.5357	1.0088	1.0086
H5	2.0418	2.5108	1.0088	3.2210		1.7383	4.0543	3.5396
H6	2.1132	3.2165	1.0086	2.5357	1.7383		3.5396	2.3450
H7	2.0418	2.5108	3.2210	1.0088	4.0543	3.5396		1.7383
H8	2.1132	3.2165	2.5357	1.0086	3.5396	2.3450	1.7383

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.940	C1	N3	H6	124.056
C1	N4	H7	116.940	C1	N4	H8	124.056
O2	C1	N3	123.005	O2	C1	N4	123.005
N3	C1	N4	113.990	H5	N3	H6	119.004
H7	N4	H8	119.004

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.882
2	O	-0.549
3	N	-0.821
4	N	-0.821
5	H	0.340
6	H	0.315
7	H	0.340
8	H	0.315

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	-4.331	4.331
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.088	0.019	0.000
y	0.019	-15.884	0.000
z	0.000	0.000	-23.265

Traceless
	x	y	z
x	-5.514	0.019	0.000
y	0.019	8.293	0.000
z	0.000	0.000	-2.779

Polar
3z²-r²	-5.558
x²-y²	-9.204
xy	0.019
xz	0.000
yz	0.000

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

	x	y	z
x	1.074	0.003	0.000
y	0.003	4.046	0.000
z	0.000	0.000	4.299

<r²> (average value of r²) Å²

<r²>	68.735
(<r²>)^1/2	8.291

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at HSEh1PBE/3-21G*

	hartrees
Energy at 0K	-223.788064
Energy at 298.15K	-223.793898
HF Energy	-223.788064
Nuclear repulsion energy	123.162318

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 HSEh1PBE/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3734	3584	35.94
2	A'	3605	3460	5.86
3	A'	1801	1729	329.52
4	A'	1695	1627	3.16
5	A'	1174	1127	0.45
6	A'	973	934	5.21
7	A'	814	782	140.50
8	A'	586	563	83.69
9	A'	492	472	3.38
10	A'	472	453	608.39
11	A"	3730	3581	39.97
12	A"	3594	3450	47.52
13	A"	1666	1599	196.79
14	A"	1450	1392	286.45
15	A"	1017	976	12.86
16	A"	562	540	13.78
17	A"	487	468	0.00
18	A"	140	134	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13996.1 cm^-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 13434.9 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 HSEh1PBE/3-21G*

A	B	C
0.36551	0.34879	0.17848

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

Geometric Data calculated at HSEh1PBE/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.144	0.000
O2	0.000	1.381	0.000
N3	0.000	-0.606	1.154
N4	0.000	-0.606	-1.154
H5	-0.001	-0.101	2.027
H6	-0.001	-1.614	1.172
H7	-0.001	-0.101	-2.027
H8	-0.001	-1.614	-1.172

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2372	1.3760	1.3760	2.0417	2.1131	2.0417	2.1131
O2	1.2372		2.2977	2.2977	2.5109	3.2166	2.5109	3.2166
N3	1.3760	2.2977		2.3076	1.0088	1.0087	3.2206	2.5350
N4	1.3760	2.2977	2.3076		3.2206	2.5350	1.0088	1.0087
H5	2.0417	2.5109	1.0088	3.2206		1.7384	4.0540	3.5389
H6	2.1131	3.2166	1.0087	2.5350	1.7384		3.5389	2.3439
H7	2.0417	2.5109	3.2206	1.0088	4.0540	3.5389		1.7384
H8	2.1131	3.2166	2.5350	1.0087	3.5389	2.3439	1.7384

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.937	C1	N3	H6	124.048
C1	N4	H7	116.937	C1	N4	H8	124.048
O2	C1	N3	123.017	O2	C1	N4	123.017
N3	C1	N4	113.966	H5	N3	H6	119.015
H7	N4	H8	119.015

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.882
2	O	-0.549
3	N	-0.821
4	N	-0.821
5	H	0.340
6	H	0.315
7	H	0.340
8	H	0.315

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

	x	y	z	Total
	-0.009	-4.332	0.000	4.332
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.089	0.007	0.000
y	0.007	-23.265	0.000
z	0.000	0.000	-15.887

Traceless
	x	y	z
x	-5.512	0.007	0.000
y	0.007	-2.778	0.000
z	0.000	0.000	8.290

Polar
3z²-r²	16.580
x²-y²	-1.823
xy	0.007
xz	0.000
yz	0.000

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

	x	y	z
x	1.074	0.000	0.000
y	0.000	4.299	0.000
z	0.000	0.000	4.045

<r²> (average value of r²) Å²

<r²>	68.731
(<r²>)^1/2	8.290

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at HSEh1PBE/3-21G*

	hartrees
Energy at 0K	-223.788064
Energy at 298.15K	-223.793894
HF Energy	-223.788064
Nuclear repulsion energy	123.157254

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 HSEh1PBE/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3734	3584	35.97
2	A₁	3605	3460	5.83
3	A₁	1802	1730	329.46
4	A₁	1695	1627	3.41
5	A₁	1174	1127	0.43
6	A₁	972	933	5.25
7	A₁	492	472	3.38
8	A₂	487	467	0.00
9	A₂	138	133	0.00
10	B₁	814	782	140.31
11	B₁	586	563	83.42
12	B₁	471	453	609.00
13	B₂	3730	3581	39.90
14	B₂	3595	3451	47.61
15	B₂	1666	1599	196.20
16	B₂	1449	1391	286.85
17	B₂	1017	976	12.98
18	B₂	562	539	13.78

Unscaled Zero Point Vibrational Energy (zpe) 13994.2 cm^-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 13433.0 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 HSEh1PBE/3-21G*

A	B	C
0.36556	0.34867	0.17846

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

Geometric Data calculated at HSEh1PBE/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.144
O2	0.000	1.381
N3	1.154	-0.606
N4	-1.154	-0.606
H5	2.027	-0.101
H6	1.172	-1.614
H7	-2.027	-0.101
H8	-1.172	-1.614

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2370	1.3762	1.3762	2.0420	2.1131	2.0420	2.1131
O2	1.2370		2.2977	2.2977	2.5111	3.2164	2.5111	3.2164
N3	1.3762	2.2977		2.3080	1.0088	1.0087	3.2211	2.5352
N4	1.3762	2.2977	2.3080		3.2211	2.5352	1.0088	1.0087
H5	2.0420	2.5111	1.0088	3.2211		1.7385	4.0545	3.5391
H6	2.1131	3.2164	1.0087	2.5352	1.7385		3.5391	2.3438
H7	2.0420	2.5111	3.2211	1.0088	4.0545	3.5391		1.7385
H8	2.1131	3.2164	2.5352	1.0087	3.5391	2.3438	1.7385

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.945	C1	N3	H6	124.033
C1	N4	H7	116.945	C1	N4	H8	124.033
O2	C1	N3	123.016	O2	C1	N4	123.016
N3	C1	N4	113.968	H5	N3	H6	119.022
H7	N4	H8	119.022

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.882
2	O	-0.549
3	N	-0.821
4	N	-0.821
5	H	0.340
6	H	0.315
7	H	0.340
8	H	0.315

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	-4.330	4.330
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.089	0.000	0.000
y	0.000	-15.887	0.000
z	0.000	0.000	-23.265

Traceless
	x	y	z
x	-5.513	0.000	0.000
y	0.000	8.290	0.000
z	0.000	0.000	-2.777

Polar
3z²-r²	-5.553
x²-y²	-9.202
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	1.074	0.000	0.000
y	0.000	4.046	0.000
z	0.000	0.000	4.299

<r²> (average value of r²) Å²

<r²>	68.738
(<r²>)^1/2	8.291

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: HSEh1PBE/3-21G*

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: HSEh1PBE/3-21G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)