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 PBEPBE/3-21G

	hartrees
Energy at 0K	-223.760563
Energy at 298.15K	-223.766184
HF Energy	-223.760563
Nuclear repulsion energy	121.842934

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3603	3570	16.02
2	A	3468	3437	1.27
3	A	1729	1713	259.83
4	A	1633	1618	0.30
5	A	1129	1118	0.31
6	A	928	920	3.93
7	A	472	468	3.61
8	A	439	435	3.53
9	A	122	121	19.19
10	B	3600	3567	36.52
11	B	3456	3424	21.60
12	B	1608	1593	163.45
13	B	1386	1374	252.46
14	B	977	968	19.07
15	B	763	756	78.72
16	B	566	561	69.50
17	B	534	529	12.42
18	B	404	401	569.69

Unscaled Zero Point Vibrational Energy (zpe) 13408.0 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 13286.0 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 PBEPBE/3-21G

A	B	C
0.35621	0.34246	0.17480

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.148
O2	0.000	0.000	1.398
N3	0.000	1.164	-0.616
N4	0.000	-1.164	-0.616
H5	-0.022	2.044	-0.103
H6	-0.171	1.179	-1.621
H7	0.022	-2.044	-0.103
H8	0.171	-1.179	-1.621

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2503	1.3921	1.3921	2.0594	2.1326	2.0594	2.1326
O2	1.2503		2.3261	2.3261	2.5361	3.2457	2.5361	3.2457
N3	1.3921	2.3261		2.3279	1.0187	1.0198	3.2487	2.5551
N4	1.3921	2.3261	2.3279		3.2487	2.5551	1.0187	1.0198
H5	2.0594	2.5361	1.0187	3.2487		1.7535	4.0881	3.5676
H6	2.1326	3.2457	1.0198	2.5551	1.7535		3.5676	2.3824
H7	2.0594	2.5361	3.2487	1.0187	4.0881	3.5676		1.7535
H8	2.1326	3.2457	2.5551	1.0198	3.5676	2.3824	1.7535

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.500	C1	N3	H6	123.568
C1	N4	H7	116.500	C1	N4	H8	123.568
O2	C1	N3	123.265	O2	C1	N4	123.265
N3	C1	N4	113.469	H5	N3	H6	118.678
H7	N4	H8	118.678

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.772
2	O	-0.501
3	N	-0.751
4	N	-0.751
5	H	0.319
6	H	0.296
7	H	0.319
8	H	0.296

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	-4.068	4.068
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.044	-0.990	0.000
y	-0.990	-15.976	0.000
z	0.000	0.000	-23.203

Traceless
	x	y	z
x	-5.455	-0.990	0.000
y	-0.990	8.148	0.000
z	0.000	0.000	-2.693

Polar
3z²-r²	-5.386
x²-y²	-9.068
xy	-0.990
xz	0.000
yz	0.000

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

	x	y	z
x	1.137	-0.025	0.000
y	-0.025	4.427	0.000
z	0.000	0.000	4.568

<r²> (average value of r²) Å²

<r²>	69.886
(<r²>)^1/2	8.360

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-223.760548
Energy at 298.15K
HF Energy	-223.760548
Nuclear repulsion energy	121.868229

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3609	3576	16.32
2	A'	3474	3442	1.26
3	A'	1727	1711	263.46
4	A'	1633	1618	0.36
5	A'	1127	1117	0.24
6	A'	930	921	4.03
7	A'	766	759	76.20
8	A'	570	565	46.82
9	A'	471	467	3.70
10	A'	402	399	620.85
11	A"	3606	3573	38.44
12	A"	3461	3429	22.10
13	A"	1606	1592	167.51
14	A"	1388	1376	255.68
15	A"	969	960	16.79
16	A"	534	530	12.24
17	A"	429	426	0.00
18	A"	85i	85i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13308.5 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 13187.4 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 PBEPBE/3-21G

A	B	C
0.35697	0.34225	0.17473

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.147	0.000
O2	-0.000	1.397	0.000
N3	0.000	-0.613	1.165
N4	0.000	-0.613	-1.165
H5	0.000	-0.102	2.045
H6	0.000	-1.633	1.185
H7	0.000	-0.102	-2.045
H8	0.000	-1.633	-1.185

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2507	1.3908	1.3908	2.0603	2.1379	2.0603	2.1379
O2	1.2507		2.3237	2.3237	2.5361	3.2535	2.5361	3.2535
N3	1.3908	2.3237		2.3294	1.0182	1.0193	3.2504	2.5616
N4	1.3908	2.3237	2.3294		3.2504	2.5616	1.0182	1.0193
H5	2.0603	2.5361	1.0182	3.2504		1.7553	4.0905	3.5748
H6	2.1379	3.2535	1.0193	2.5616	1.7553		3.5748	2.3708
H7	2.0603	2.5361	3.2504	1.0182	4.0905	3.5748		1.7553
H8	2.1379	3.2535	2.5616	1.0193	3.5748	2.3708	1.7553

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.734	C1	N3	H6	124.292
C1	N4	H7	116.734	C1	N4	H8	124.292
O2	C1	N3	123.128	O2	C1	N4	123.128
N3	C1	N4	113.744	H5	N3	H6	118.974
H7	N4	H8	118.974

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.780
2	O	-0.503
3	N	-0.754
4	N	-0.754
5	H	0.320
6	H	0.295
7	H	0.320
8	H	0.295

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

	x	y	z	Total
	0.002	-4.149	0.000	4.149
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.157	0.001	0.000
y	0.001	-23.032	0.000
z	0.000	0.000	-15.887

Traceless
	x	y	z
x	-5.697	0.001	0.000
y	0.001	-2.510	0.000
z	0.000	0.000	8.207

Polar
3z²-r²	16.414
x²-y²	-2.125
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	1.104	-0.000	0.000
y	-0.000	4.574	0.000
z	0.000	0.000	4.428

<r²> (average value of r²) Å²

<r²>	69.877
(<r²>)^1/2	8.359

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-223.760548
Energy at 298.15K
HF Energy	-223.760548
Nuclear repulsion energy	121.864603

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3610	3577	16.31
2	A₁	3474	3442	1.27
3	A₁	1728	1712	263.72
4	A₁	1634	1619	0.48
5	A₁	1128	1117	0.23
6	A₁	929	921	4.06
7	A₁	471	467	3.69
8	A₂	429	425	0.00
9	A₂	87i	86i	0.00
10	B₁	766	759	76.07
11	B₁	570	565	46.00
12	B₁	402	398	621.91
13	B₂	3606	3573	38.46
14	B₂	3461	3429	22.10
15	B₂	1606	1591	167.01
16	B₂	1387	1375	255.80
17	B₂	968	959	16.95
18	B₂	534	529	12.20

Unscaled Zero Point Vibrational Energy (zpe) 13306.9 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 13185.8 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 PBEPBE/3-21G

A	B	C
0.35688	0.34227	0.17471

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.147
O2	0.000	1.397
N3	1.165	-0.614
N4	-1.165	-0.614
H5	2.046	-0.103
H6	1.185	-1.633
H7	-2.046	-0.103
H8	-1.185	-1.633

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2504	1.3910	1.3910	2.0607	2.1378	2.0607	2.1378
O2	1.2504		2.3239	2.3239	2.5367	3.2534	2.5367	3.2534
N3	1.3910	2.3239		2.3294	1.0182	1.0193	3.2506	2.5607
N4	1.3910	2.3239	2.3294		3.2506	2.5607	1.0182	1.0193
H5	2.0607	2.5367	1.0182	3.2506		1.7554	4.0910	3.5740
H6	2.1378	3.2534	1.0193	2.5607	1.7554		3.5740	2.3691
H7	2.0607	2.5367	3.2506	1.0182	4.0910	3.5740		1.7554
H8	2.1378	3.2534	2.5607	1.0193	3.5740	2.3691	1.7554

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.750	C1	N3	H6	124.261
C1	N4	H7	116.750	C1	N4	H8	124.261
O2	C1	N3	123.145	O2	C1	N4	123.145
N3	C1	N4	113.710	H5	N3	H6	118.990
H7	N4	H8	118.990

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.780
2	O	-0.503
3	N	-0.754
4	N	-0.754
5	H	0.320
6	H	0.295
7	H	0.320
8	H	0.295

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	-4.148	4.148
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.157	0.000	0.000
y	0.000	-15.891	0.000
z	0.000	0.000	-23.032

Traceless
	x	y	z
x	-5.696	0.000	0.000
y	0.000	8.204	0.000
z	0.000	0.000	-2.508

Polar
3z²-r²	-5.016
x²-y²	-9.267
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	1.104	0.000	0.000
y	0.000	4.427	0.000
z	0.000	0.000	4.573

<r²> (average value of r²) Å²

<r²>	69.881
(<r²>)^1/2	8.360

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: PBEPBE/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: PBEPBE/3-21G

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)