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 PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-225.062960
Energy at 298.15K	-225.069075
HF Energy	-225.062960
Nuclear repulsion energy	123.769505

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 PBE1PBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3729	3586	42.79
2	A	3606	3468	3.88
3	A	1815	1745	451.55
4	A	1614	1552	0.00
5	A	1174	1128	3.96
6	A	973	936	9.45
7	A	536	516	52.60
8	A	472	454	3.33
9	A	369	355	73.00
10	B	3729	3586	33.96
11	B	3602	3463	50.44
12	B	1622	1560	225.83
13	B	1430	1375	181.80
14	B	1047	1007	20.01
15	B	780	750	44.81
16	B	577	555	69.20
17	B	533	513	133.52
18	B	428	411	182.52

Unscaled Zero Point Vibrational Energy (zpe) 14017.5 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 13479.2 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 PBE1PBE/aug-cc-pVDZ

A	B	C
0.37376	0.34642	0.18129

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

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

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	1.359
N3	0.000	1.160	-0.610
N4	0.000	-1.160	-0.610
H5	0.206	1.985	-0.065
H6	0.429	1.134	-1.524
H7	-0.206	-1.985	-0.065
H8	-0.429	-1.134	-1.524

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2193	1.3809	1.3809	2.0061	2.0586	2.0061	2.0586
O2	1.2193		2.2850	2.2850	2.4519	3.1275	2.4519	3.1275
N3	1.3809	2.2850		2.3195	1.0097	1.0100	3.1980	2.5065
N4	1.3809	2.2850	2.3195		3.1980	2.5065	1.0097	1.0100
H5	2.0061	2.4519	1.0097	3.1980		1.7026	3.9911	3.5014
H6	2.0586	3.1275	1.0100	2.5065	1.7026		3.5014	2.4257
H7	2.0061	2.4519	3.1980	1.0097	3.9911	3.5014		1.7026
H8	2.0586	3.1275	2.5065	1.0100	3.5014	2.4257	1.7026

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.193	C1	N3	H6	118.037
C1	N4	H7	113.193	C1	N4	H8	118.037
O2	C1	N3	122.873	O2	C1	N4	122.873
N3	C1	N4	114.254	H5	N3	H6	114.918
H7	N4	H8	114.918

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.911
2	O	-0.547
3	N	-0.102
4	N	-0.102
5	H	-0.012
6	H	-0.068
7	H	-0.012
8	H	-0.068

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	-3.817	3.817
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.372	3.137	0.000
y	3.137	-17.985	0.000
z	0.000	0.000	-25.536

Traceless
	x	y	z
x	-3.611	3.137	0.000
y	3.137	7.469	0.000
z	0.000	0.000	-3.858

Polar
3z²-r²	-7.715
x²-y²	-7.386
xy	3.137
xz	0.000
yz	0.000

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

	x	y	z
x	3.941	0.089	0.000
y	0.089	5.958	0.000
z	0.000	0.000	6.045

<r²> (average value of r²) Å²

<r²>	68.831
(<r²>)^1/2	8.296

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-225.061715
Energy at 298.15K
HF Energy	-225.061715
Nuclear repulsion energy	123.833820

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 PBE1PBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3764	3620	48.29
2	A'	3633	3493	6.75
3	A'	1802	1733	482.17
4	A'	1620	1558	7.68
5	A'	1160	1116	2.85
6	A'	981	944	9.94
7	A'	774	744	12.36
8	A'	550	529	20.84
9	A'	474	456	6.40
10	A'	306	294	371.09
11	A"	3762	3618	39.92
12	A"	3624	3485	58.64
13	A"	1619	1557	273.36
14	A"	1434	1379	171.13
15	A"	1009	970	14.95
16	A"	567	546	20.38
17	A"	393	378	28.95
18	A"	92i	89i	40.13

Unscaled Zero Point Vibrational Energy (zpe) 13690.5 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 13164.8 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 PBE1PBE/aug-cc-pVDZ

A	B	C
0.37650	0.34568	0.18080

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

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.137	0.000
O2	0.030	1.358	0.000
N3	0.030	-0.599	1.161
N4	0.030	-0.599	-1.161
H5	-0.133	-0.072	2.004
H6	-0.221	-1.575	1.172
H7	-0.133	-0.072	-2.004
H8	-0.221	-1.575	-1.172

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2213	1.3749	1.3749	2.0196	2.0869	2.0196	2.0869
O2	1.2213		2.2756	2.2756	2.4673	3.1681	2.4673	3.1681
N3	1.3749	2.2756		2.3220	1.0075	1.0074	3.2127	2.5415
N4	1.3749	2.2756	2.3220		3.2127	2.5415	1.0075	1.0074
H5	2.0196	2.4673	1.0075	3.2127		1.7195	4.0079	3.5148
H6	2.0869	3.1681	1.0074	2.5415	1.7195		3.5148	2.3447
H7	2.0196	2.4673	3.2127	1.0075	4.0079	3.5148		1.7195
H8	2.0869	3.1681	2.5415	1.0074	3.5148	2.3447	1.7195

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.058	C1	N3	H6	121.565
C1	N4	H7	115.058	C1	N4	H8	121.565
O2	C1	N3	122.342	O2	C1	N4	122.342
N3	C1	N4	115.216	H5	N3	H6	117.167
H7	N4	H8	117.167

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.013
2	O	-0.566
3	N	-0.113
4	N	-0.113
5	H	-0.030
6	H	-0.080
7	H	-0.030
8	H	-0.080

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

	x	y	z	Total
	-1.280	-4.177	0.000	4.369
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.062	1.360	0.000
y	1.360	-24.888	0.000
z	0.000	0.000	-17.305

Traceless
	x	y	z
x	-4.965	1.360	0.000
y	1.360	-3.205	0.000
z	0.000	0.000	8.170

Polar
3z²-r²	16.340
x²-y²	-1.174
xy	1.360
xz	0.000
yz	0.000

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

	x	y	z
x	3.933	0.049	0.000
y	0.049	6.049	0.000
z	0.000	0.000	5.993

<r²> (average value of r²) Å²

<r²>	68.876
(<r²>)^1/2	8.299

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-225.061468
Energy at 298.15K
HF Energy	-225.061468
Nuclear repulsion energy	123.927841

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 PBE1PBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3794	3648	57.98
2	A₁	3654	3514	6.83
3	A₁	1797	1728	508.96
4	A₁	1616	1554	0.67
5	A₁	1140	1097	0.82
6	A₁	987	949	8.96
7	A₁	473	455	3.43
8	A₂	386	371	0.00
9	A₂	330i	317i	0.00
10	B₁	777	747	4.15
11	B₁	572	550	8.84
12	B₁	216i	207i	422.78
13	B₂	3792	3646	45.12
14	B₂	3646	3506	73.42
15	B₂	1622	1559	319.63
16	B₂	1437	1382	173.32
17	B₂	988	950	10.91
18	B₂	561	540	14.86

Unscaled Zero Point Vibrational Energy (zpe) 13348.2 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 12835.6 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 PBE1PBE/aug-cc-pVDZ

A	B	C
0.37678	0.34711	0.18067

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

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.138
O2	0.000	1.360
N3	1.157	-0.596
N4	-1.157	-0.596
H5	2.022	-0.083
H6	1.182	-1.601
H7	-2.022	-0.083
H8	-1.182	-1.601

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2222	1.3701	1.3701	2.0342	2.1023	2.0342	2.1023
O2	1.2222		2.2724	2.2724	2.4842	3.1879	2.4842	3.1879
N3	1.3701	2.2724		2.3145	1.0055	1.0053	3.2205	2.5462
N4	1.3701	2.2724	2.3145		3.2205	2.5462	1.0055	1.0053
H5	2.0342	2.4842	1.0055	3.2205		1.7348	4.0444	3.5457
H6	2.1023	3.1879	1.0053	2.5462	1.7348		3.5457	2.3643
H7	2.0342	2.4842	3.2205	1.0055	4.0444	3.5457		1.7348
H8	2.1023	3.1879	2.5462	1.0053	3.5457	2.3643	1.7348

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.974	C1	N3	H6	123.784
C1	N4	H7	116.974	C1	N4	H8	123.784
O2	C1	N3	122.364	O2	C1	N4	122.364
N3	C1	N4	115.272	H5	N3	H6	119.242
H7	N4	H8	119.242

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.021
2	O	-0.572
3	N	-0.078
4	N	-0.078
5	H	-0.049
6	H	-0.097
7	H	-0.049
8	H	-0.097

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	-4.397	4.397
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.369	0.000	0.000
y	0.000	-16.789	0.000
z	0.000	0.000	-24.571

Traceless
	x	y	z
x	-5.690	0.000	0.000
y	0.000	8.682	0.000
z	0.000	0.000	-2.992

Polar
3z²-r²	-5.984
x²-y²	-9.581
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	3.933	0.000	0.000
y	0.000	5.995	0.000
z	0.000	0.000	6.051

<r²> (average value of r²) Å²

<r²>	68.839
(<r²>)^1/2	8.297

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: PBE1PBE/aug-cc-pVDZ

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: PBE1PBE/aug-cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)