All results from a given calculation for NH₂CONH₂ (Urea)

Vibrational Frequencies calculated at PBEPBEultrafine/6-311G*

Rotational Constants (cm^-1) from geometry optimized at PBEPBEultrafine/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBEultrafine/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at PBEPBEultrafine/6-311G*

Rotational Constants (cm^-1) from geometry optimized at PBEPBEultrafine/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBEultrafine/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at PBEPBEultrafine/6-311G*

	hartrees
Energy at 0K	-225.067486
Energy at 298.15K
HF Energy	-225.067486
Nuclear repulsion energy	123.027074

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 PBEPBEultrafine/6-311G*

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	3677	3638	19.17
2	A1	3545	3509	1.11
3	A1	1763	1744	405.08
4	A1	1609	1593	0.12
5	A1	1122	1110	0.14
6	A1	947	937	6.41
7	A1	464	459	3.72
8	A2	347	343	0.00
9	A2	417i	413i	0.00
10	B1	750	742	4.90
11	B1	561	556	11.79
12	B1	292i	289i	518.84
13	B2	3674	3636	38.81
14	B2	3534	3497	26.31
15	B2	1600	1584	265.87
16	B2	1395	1380	212.54
17	B2	956	946	14.89
18	B2	545	539	13.22

Unscaled Zero Point Vibrational Energy (zpe) 12889.6 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 12755.6 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 PBEPBEultrafine/6-311G*

A	B	C
0.37051	0.34232	0.17793

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

Geometric Data calculated at PBEPBEultrafine/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.143
O2	0.000	0.000	1.370
N3	0.000	1.165	-0.602
N4	0.000	-1.165	-0.602
H5	0.000	2.034	-0.086
H6	0.000	1.202	-1.613
H7	0.000	-2.034	-0.086
H8	0.000	-1.202	-1.613

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2272	1.3826	1.3826	2.0468	2.1281	2.0468	2.1281
O2	1.2272		2.2905	2.2905	2.5015	3.2165	2.5015	3.2165
N3	1.3826	2.2905		2.3295	1.0109	1.0119	3.2401	2.5737
N4	1.3826	2.2905	2.3295		3.2401	2.5737	1.0109	1.0119
H5	2.0468	2.5015	1.0109	3.2401		1.7393	4.0680	3.5783
H6	2.1281	3.2165	1.0119	2.5737	1.7393		3.5783	2.4040
H7	2.0468	2.5015	3.2401	1.0109	4.0680	3.5783		1.7393
H8	2.1281	3.2165	2.5737	1.0119	3.5783	2.4040	1.7393

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H5	116.696		C1	N3	H6	124.713
C1	N4	H7	116.696		C1	N4	H8	124.713
O2	C1	N3	122.603		O2	C1	N4	122.603
N3	C1	N4	114.794		H5	N3	H6	118.591
H7	N4	H8	118.591

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.601
2	O	-0.375
3	N	-0.800
4	N	-0.800
5	H	0.356
6	H	0.331
7	H	0.356
8	H	0.331

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	-4.242	4.242
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -25.912 0.000 0.000 y 0.000 -16.275 0.000 z 0.000 0.000 -23.494

Traceless   x y z x -6.028 0.000 0.000 y 0.000 8.429 0.000 z 0.000 0.000 -2.401

Polar 3z2-r2 -4.801 x2-y2 -9.638 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	2.325	0.000	0.000
y	0.000	5.186	0.000
z	0.000	0.000	5.136

<r²> (average value of r²) Ų

<r2>	69.267
(<r2>)1/2	8.323