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 wB97X-D/3-21G*

	hartrees
Energy at 0K	-223.952744
Energy at 298.15K	-223.958670
HF Energy	-223.952744
Nuclear repulsion energy	123.137664

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 wB97X-D/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3755	3559	42.84
2	A	3630	3441	7.95
3	A	1813	1719	350.13
4	A	1708	1619	5.12
5	A	1182	1120	0.28
6	A	974	923	5.95
7	A	507	481	0.00
8	A	501	475	3.46
9	A	168	159	0.00
10	B	3752	3556	36.33
11	B	3621	3432	56.48
12	B	1676	1589	198.68
13	B	1453	1377	297.30
14	B	1023	970	12.93
15	B	823	780	171.06
16	B	583	553	118.58
17	B	569	540	12.92
18	B	492	466	575.06

Unscaled Zero Point Vibrational Energy (zpe) 14116.3 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 13379.4 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 wB97X-D/3-21G*

A	B	C
0.36599	0.34772	0.17831

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.156
O2	0.000	0.000	1.385
N3	0.000	1.157	-0.620
N4	0.000	-1.157	-0.620
H5	0.112	2.025	-0.111
H6	0.384	1.140	-1.559
H7	-0.112	-2.025	-0.111
H8	-0.384	-1.140	-1.559

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2291	1.3931	1.3931	2.0456	2.0947	2.0456	2.0947
O2	1.2291		2.3152	2.3152	2.5201	3.1803	2.5201	3.1803
N3	1.3931	2.3152		2.3132	1.0132	1.0140	3.2241	2.5106
N4	1.3931	2.3152	2.3132		3.2241	2.5106	1.0132	1.0140
H5	2.0456	2.5201	1.0132	3.2241		1.7186	4.0562	3.5158
H6	2.0947	3.1803	1.0140	2.5106	1.7186		3.5158	2.4061
H7	2.0456	2.5201	3.2241	1.0132	4.0562	3.5158		1.7186
H8	2.0947	3.1803	2.5106	1.0140	3.5158	2.4061	1.7186

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.545	C1	N3	H6	120.153
C1	N4	H7	115.545	C1	N4	H8	120.153
O2	C1	N3	123.875	O2	C1	N4	123.875
N3	C1	N4	112.250	H5	N3	H6	115.948
H7	N4	H8	115.948

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.887
2	O	-0.554
3	N	-0.826
4	N	-0.826
5	H	0.342
6	H	0.318
7	H	0.342
8	H	0.318

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	-4.379	4.379
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.000	-0.001	0.000
y	-0.001	-15.769	0.000
z	0.000	0.000	-23.236

Traceless
	x	y	z
x	-5.497	-0.001	0.000
y	-0.001	8.349	0.000
z	0.000	0.000	-2.851

Polar
3z²-r²	-5.703
x²-y²	-9.231
xy	-0.001
xz	0.000
yz	0.000

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

	x	y	z
x	1.061	0.000	0.000
y	0.000	3.930	0.000
z	0.000	0.000	4.222

<r²> (average value of r²) Å²

<r²>	68.730
(<r²>)^1/2	8.290

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-223.952744
Energy at 298.15K	-223.958671
HF Energy	-223.952744
Nuclear repulsion energy	123.138877

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 wB97X-D/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3755	3559	42.90
2	A'	3630	3441	7.94
3	A'	1813	1719	350.08
4	A'	1708	1619	5.04
5	A'	1182	1120	0.28
6	A'	974	923	5.94
7	A'	823	780	171.14
8	A'	584	553	118.28
9	A'	501	475	3.46
10	A'	492	466	575.29
11	A"	3752	3556	36.30
12	A"	3621	3432	56.50
13	A"	1676	1589	198.86
14	A"	1453	1377	297.19
15	A"	1023	970	12.90
16	A"	569	540	12.94
17	A"	507	481	0.00
18	A"	168	160	0.00

Unscaled Zero Point Vibrational Energy (zpe) 14116.5 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 13379.6 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 wB97X-D/3-21G*

A	B	C
0.36600	0.34772	0.17832

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.038	0.147	0.000
O2	-0.018	1.379	0.000
N3	0.038	-0.610	1.165
N4	0.038	-0.610	-1.165
H5	-0.106	-0.097	2.027
H6	-0.201	-1.593	1.173
H7	-0.106	-0.097	-2.027
H8	-0.201	-1.593	-1.173

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2333	1.3895	1.3895	2.0466	2.1124	2.0466	2.1124
O2	1.2333		2.3057	2.3057	2.5092	3.2006	2.5092	3.2006
N3	1.3895	2.3057		2.3308	1.0125	1.0120	3.2363	2.5484
N4	1.3895	2.3057	2.3308		3.2363	2.5484	1.0125	1.0120
H5	2.0466	2.5092	1.0125	3.2363		1.7245	4.0537	3.5338
H6	2.1124	3.2006	1.0120	2.5484	1.7245		3.5338	2.3470
H7	2.0466	2.5092	3.2363	1.0125	4.0537	3.5338		1.7245
H8	2.1124	3.2006	2.5484	1.0120	3.5338	2.3470	1.7245

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.979	C1	N3	H6	122.401
C1	N4	H7	115.979	C1	N4	H8	122.401
O2	C1	N3	122.958	O2	C1	N4	122.958
N3	C1	N4	114.008	H5	N3	H6	116.820
H7	N4	H8	116.820

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.887
2	O	-0.554
3	N	-0.826
4	N	-0.826
5	H	0.342
6	H	0.318
7	H	0.342
8	H	0.318

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

	x	y	z	Total
	-0.002	-4.379	0.000	4.379
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.000	-0.000	0.000
y	-0.000	-23.236	0.000
z	0.000	0.000	-15.770

Traceless
	x	y	z
x	-5.497	-0.000	0.000
y	-0.000	-2.851	0.000
z	0.000	0.000	8.348

Polar
3z²-r²	16.696
x²-y²	-1.764
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	1.061	-0.000	0.000
y	-0.000	4.222	0.000
z	0.000	0.000	3.930

<r²> (average value of r²) Å²

<r²>	68.728
(<r²>)^1/2	8.290

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-223.952744
Energy at 298.15K	-223.958670
HF Energy	-223.952744
Nuclear repulsion energy	123.136050

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 wB97X-D/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3755	3559	42.78
2	A₁	3630	3441	7.99
3	A₁	1814	1719	350.14
4	A₁	1708	1619	5.24
5	A₁	1182	1120	0.27
6	A₁	974	923	5.97
7	A₁	501	475	3.45
8	A₂	507	480	0.00
9	A₂	168	160	0.00
10	B₁	823	780	170.95
11	B₁	583	553	118.14
12	B₁	492	466	575.65
13	B₂	3752	3556	36.42
14	B₂	3621	3432	56.39
15	B₂	1676	1589	198.47
16	B₂	1452	1377	297.41
17	B₂	1023	970	12.97
18	B₂	569	540	12.91

Unscaled Zero Point Vibrational Energy (zpe) 14115.9 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 13379.1 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 wB97X-D/3-21G*

A	B	C
0.36597	0.34771	0.17830

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.145
O2	0.000	1.380
N3	1.156	-0.606
N4	-1.156	-0.606
H5	2.029	-0.103
H6	1.172	-1.613
H7	-2.029	-0.103
H8	-1.172	-1.613

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2353	1.3781	1.3781	2.0440	2.1127	2.0440	2.1127
O2	1.2353		2.2977	2.2977	2.5130	3.2142	2.5130	3.2142
N3	1.3781	2.2977		2.3116	1.0076	1.0070	3.2242	2.5367
N4	1.3781	2.2977	2.3116		3.2242	2.5367	1.0076	1.0070
H5	2.0440	2.5130	1.0076	3.2242		1.7358	4.0578	3.5396
H6	2.1127	3.2142	1.0070	2.5367	1.7358		3.5396	2.3449
H7	2.0440	2.5130	3.2242	1.0076	4.0578	3.5396		1.7358
H8	2.1127	3.2142	2.5367	1.0070	3.5396	2.3449	1.7358

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.059	C1	N3	H6	123.946
C1	N4	H7	117.059	C1	N4	H8	123.946
O2	C1	N3	122.998	O2	C1	N4	122.998
N3	C1	N4	114.004	H5	N3	H6	118.995
H7	N4	H8	118.995

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.887
2	O	-0.554
3	N	-0.826
4	N	-0.826
5	H	0.342
6	H	0.318
7	H	0.342
8	H	0.318

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	-4.378	4.378
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.000	0.000	0.000
y	0.000	-15.770	0.000
z	0.000	0.000	-23.236

Traceless
	x	y	z
x	-5.497	0.000	0.000
y	0.000	8.348	0.000
z	0.000	0.000	-2.851

Polar
3z²-r²	-5.702
x²-y²	-9.230
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	1.061	0.000	0.000
y	0.000	3.930	0.000
z	0.000	0.000	4.222

<r²> (average value of r²) Å²

<r²>	68.732
(<r²>)^1/2	8.290

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: wB97X-D/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: wB97X-D/3-21G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)