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 HSEh1PBE/STO-3G

	hartrees
Energy at 0K	-222.041284
Energy at 298.15K	-222.047061
HF Energy	-222.041284
Nuclear repulsion energy	119.204468

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3839	3390	0.29
2	A	3635	3210	1.34
3	A	1958	1729	97.15
4	A	1791	1582	0.69
5	A	1279	1129	0.47
6	A	956	844	2.37
7	A	735	649	126.52
8	A	441	389	1.57
9	A	372	328	75.00
10	B	3837	3388	0.28
11	B	3638	3213	5.96
12	B	1792	1583	33.15
13	B	1432	1264	131.02
14	B	1152	1017	19.57
15	B	748	661	256.11
16	B	578	511	161.34
17	B	515	455	10.93
18	B	347	306	0.50

Unscaled Zero Point Vibrational Energy (zpe) 14521.6 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 12824.1 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 HSEh1PBE/STO-3G

A	B	C
0.33679	0.32686	0.16888

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

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.175
O2	0.000	0.000	1.420
N3	0.000	1.198	-0.659
N4	0.000	-1.198	-0.659
H5	0.377	2.000	-0.102
H6	0.623	1.061	-1.491
H7	-0.377	-2.000	-0.102
H8	-0.623	-1.061	-1.491

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2450	1.4599	1.4599	2.0539	2.0711	2.0539	2.0711
O2	1.2450		2.4000	2.4000	2.5416	3.1604	2.5416	3.1604
N3	1.4599	2.4000		2.3954	1.0469	1.0477	3.2675	2.4863
N4	1.4599	2.4000	2.3954		3.2675	2.4863	1.0469	1.0477
H5	2.0539	2.5416	1.0469	3.2675		1.6937	4.0701	3.5068
H6	2.0711	3.1604	1.0477	2.4863	1.6937		3.5068	2.4612
H7	2.0539	2.5416	3.2675	1.0469	4.0701	3.5068		1.6937
H8	2.0711	3.1604	2.4863	1.0477	3.5068	2.4612	1.6937

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	108.918	C1	N3	H6	110.287
C1	N4	H7	108.918	C1	N4	H8	110.287
O2	C1	N3	124.873	O2	C1	N4	124.873
N3	C1	N4	110.254	H5	N3	H6	107.919
H7	N4	H8	107.919

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.258
2	O	-0.235
3	N	-0.388
4	N	-0.388
5	H	0.189
6	H	0.187
7	H	0.189
8	H	0.187

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	-1.864	1.864
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.142	4.349	0.000
y	4.349	-18.516	0.000
z	0.000	0.000	-23.028

Traceless
	x	y	z
x	-0.370	4.349	0.000
y	4.349	3.569	0.000
z	0.000	0.000	-3.199

Polar
3z²-r²	-6.398
x²-y²	-2.626
xy	4.349
xz	0.000
yz	0.000

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

	x	y	z
x	0.833	0.330	0.000
y	0.330	3.062	0.000
z	0.000	0.000	3.266

<r²> (average value of r²) Å²

<r²>	71.321
(<r²>)^1/2	8.445

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at HSEh1PBE/STO-3G

	hartrees
Energy at 0K	-222.037982
Energy at 298.15K	-222.043556
HF Energy	-222.037982
Nuclear repulsion energy	119.155221

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3849	3399	0.04
2	A'	3647	3220	1.53
3	A'	1945	1718	97.84
4	A'	1807	1596	15.27
5	A'	1276	1127	2.32
6	A'	960	847	20.69
7	A'	725	641	167.26
8	A'	600	530	76.75
9	A'	469	414	8.65
10	A'	381	336	69.06
11	A"	3845	3396	1.06
12	A"	3639	3214	7.74
13	A"	1778	1570	19.41
14	A"	1429	1262	124.75
15	A"	1126	994	17.69
16	A"	603	533	266.03
17	A"	505	446	17.20
18	A"	215	190	0.18

Unscaled Zero Point Vibrational Energy (zpe) 14399.4 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 12716.1 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 HSEh1PBE/STO-3G

A	B	C
0.34069	0.32305	0.16843

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

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.169	0.000
O2	0.069	1.413	0.000
N3	0.069	-0.652	1.203
N4	0.069	-0.652	-1.203
H5	-0.252	-0.088	2.024
H6	-0.529	-1.508	1.136
H7	-0.252	-0.088	-2.024
H8	-0.529	-1.508	-1.136

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2463	1.4576	1.4576	2.0562	2.0941	2.0562	2.0941
O2	1.2463		2.3899	2.3899	2.5403	3.1907	2.5403	3.1907
N3	1.4576	2.3899		2.4063	1.0460	1.0466	3.2915	2.5612
N4	1.4576	2.3899	2.4063		3.2915	2.5612	1.0460	1.0466
H5	2.0562	2.5403	1.0460	3.2915		1.6975	4.0476	3.4747
H6	2.0941	3.1907	1.0466	2.5612	1.6975		3.4747	2.2710
H7	2.0562	2.5403	3.2915	1.0460	4.0476	3.4747		1.6975
H8	2.0941	3.1907	2.5612	1.0466	3.4747	2.2710	1.6975

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	109.327	C1	N3	H6	112.459
C1	N4	H7	109.327	C1	N4	H8	112.459
O2	C1	N3	124.043	O2	C1	N4	124.043
N3	C1	N4	111.264	H5	N3	H6	108.427
H7	N4	H8	108.427

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.258
2	O	-0.238
3	N	-0.379
4	N	-0.379
5	H	0.191
6	H	0.178
7	H	0.191
8	H	0.178

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

	x	y	z	Total
	-2.849	-1.939	0.000	3.446
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.796	2.699	0.000
y	2.699	-22.901	0.000
z	0.000	0.000	-17.756

Traceless
	x	y	z
x	-1.468	2.699	0.000
y	2.699	-3.125	0.000
z	0.000	0.000	4.592

Polar
3z²-r²	9.185
x²-y²	1.105
xy	2.699
xz	0.000
yz	0.000

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

	x	y	z
x	0.746	0.363	0.000
y	0.363	3.289	0.000
z	0.000	0.000	3.168

<r²> (average value of r²) Å²

<r²>	71.489
(<r²>)^1/2	8.455

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at HSEh1PBE/STO-3G

	hartrees
Energy at 0K	-222.031346
Energy at 298.15K
HF Energy	-222.031346
Nuclear repulsion energy	120.122483

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4011	3542	9.42
2	A₁	3788	3345	11.05
3	A₁	1949	1721	160.11
4	A₁	1732	1529	4.18
5	A₁	1154	1020	2.30
6	A₁	981	866	2.95
7	A₁	456	403	3.05
8	A₂	363	320	0.00
9	A₂	548i	484i	0.00
10	B₁	679	599	8.15
11	B₁	501	443	9.77
12	B₁	476i	421i	578.15
13	B₂	4008	3539	12.76
14	B₂	3779	3338	46.33
15	B₂	1716	1516	91.71
16	B₂	1439	1271	233.04
17	B₂	1006	888	3.98
18	B₂	516	456	5.58

Unscaled Zero Point Vibrational Energy (zpe) 13526.8 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 11945.5 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 HSEh1PBE/STO-3G

A	B	C
0.34311	0.33444	0.16936

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

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.174
O2	0.000	1.422
N3	1.177	-0.628
N4	-1.177	-0.628
H5	2.095	-0.160
H6	1.165	-1.658
H7	-2.095	-0.160
H8	-1.165	-1.658

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2487	1.4243	1.4243	2.1210	2.1703	2.1210	2.1703
O2	1.2487		2.3641	2.3641	2.6253	3.2929	2.6253	3.2929
N3	1.4243	2.3641		2.3549	1.0293	1.0301	3.3053	2.5586
N4	1.4243	2.3641	2.3549		3.3053	2.5586	1.0293	1.0301
H5	2.1210	2.6253	1.0293	3.3053		1.7627	4.1892	3.5868
H6	2.1703	3.2929	1.0301	2.5586	1.7627		3.5868	2.3293
H7	2.1210	2.6253	3.3053	1.0293	4.1892	3.5868		1.7627
H8	2.1703	3.2929	2.5586	1.0301	3.5868	2.3293	1.7627

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	118.759	C1	N3	H6	123.524
C1	N4	H7	118.759	C1	N4	H8	123.524
O2	C1	N3	124.237	O2	C1	N4	124.237
N3	C1	N4	111.526	H5	N3	H6	117.716
H7	N4	H8	117.716

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.285
2	O	-0.265
3	N	-0.409
4	N	-0.409
5	H	0.206
6	H	0.193
7	H	0.206
8	H	0.193

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	-3.153	3.153
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.737	0.000	0.000
y	0.000	-15.476	0.000
z	0.000	0.000	-21.001

Traceless
	x	y	z
x	-4.499	0.000	0.000
y	0.000	6.393	0.000
z	0.000	0.000	-1.894

Polar
3z²-r²	-3.788
x²-y²	-7.261
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	0.414	0.000	0.000
y	0.000	3.121	0.000
z	0.000	0.000	3.350

<r²> (average value of r²) Å²

<r²>	70.654
(<r²>)^1/2	8.406

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: HSEh1PBE/STO-3G

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/STO-3G

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)