All results from a given calculation for NH₂CONH₂ (Urea)

Vibrational Frequencies calculated at B3LYP/cc-pVQZ

Rotational Constants (cm^-1) from geometry optimized at B3LYP/cc-pVQZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/cc-pVQZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at B3LYP/cc-pVQZ

Rotational Constants (cm^-1) from geometry optimized at B3LYP/cc-pVQZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/cc-pVQZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B3LYP/cc-pVQZ

	hartrees
Energy at 0K	-225.382960
Energy at 298.15K
HF Energy	-225.382960
Nuclear repulsion energy	124.072090

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 B3LYP/cc-pVQZ

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A1	3746	3630	49.71
2	A1	3620	3507	5.61
3	A1	1771	1716	480.22
4	A1	1626	1576	0.30
5	A1	1146	1111	0.99
6	A1	966	935	10.68
7	A1	480	465	3.53
8	A2	369	357	0.00
9	A2	374i	363i	0.00
10	B1	773	749	5.09
11	B1	563	545	7.42
12	B1	271i	262i	414.52
13	B2	3744	3627	43.36
14	B2	3610	3498	63.73
15	B2	1618	1567	243.02
16	B2	1416	1371	229.06
17	B2	988	957	18.12
18	B2	568	550	13.37

Unscaled Zero Point Vibrational Energy (zpe) 13179.6 cm^-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 12768.4 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 B3LYP/cc-pVQZ

A	B	C
0.37803	0.34691	0.18090

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

Geometric Data calculated at B3LYP/cc-pVQZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.141
O2	0.000	0.000	1.357
N3	0.000	1.158	-0.595
N4	0.000	-1.158	-0.595
H5	0.000	2.021	-0.087
H6	0.000	1.182	-1.596
H7	0.000	-2.021	-0.087
H8	0.000	-1.182	-1.596

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2167	1.3718	1.3718	2.0340	2.1012	2.0340	2.1012
O2	1.2167		2.2700	2.2700	2.4844	3.1815	2.4844	3.1815
N3	1.3718	2.2700		2.3156	1.0018	1.0014	3.2193	2.5452
N4	1.3718	2.2700	2.3156		3.2193	2.5452	1.0018	1.0014
H5	2.0340	2.4844	1.0018	3.2193		1.7266	4.0424	3.5411
H6	2.1012	3.1815	1.0014	2.5452	1.7266		3.5411	2.3645
H7	2.0340	2.4844	3.2193	1.0018	4.0424	3.5411		1.7266
H8	2.1012	3.1815	2.5452	1.0014	3.5411	2.3645	1.7266

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H5	117.094		C1	N3	H6	123.839
C1	N4	H7	117.094		C1	N4	H8	123.839
O2	C1	N3	122.439		O2	C1	N4	122.439
N3	C1	N4	115.122		H5	N3	H6	119.067
H7	N4	H8	119.067

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVQZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.500
2	O	-0.459
3	N	-0.363
4	N	-0.363
5	H	0.195
6	H	0.147
7	H	0.195
8	H	0.147

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	-4.371	4.371
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -26.006 0.000 0.000 y 0.000 -16.813 0.000 z 0.000 0.000 -24.465

Traceless   x y z x -5.367 0.000 0.000 y 0.000 8.422 0.000 z 0.000 0.000 -3.055

Polar 3z2-r2 -6.110 x2-y2 -9.193 xy 0.000 xz 0.000 yz 0.000

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

	x	y	z
x	3.358	0.000	0.000
y	0.000	5.645	0.000
z	0.000	0.000	5.668

<r²> (average value of r²) Ų

<r2>	68.670
(<r2>)1/2	8.287