All results from a given calculation for NH₂CONH₂ (Urea)

Vibrational Frequencies calculated at PBEPBEultrafine/6-31G**

Rotational Constants (cm^-1) from geometry optimized at PBEPBEultrafine/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBEultrafine/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at PBEPBEultrafine/6-31G**

Rotational Constants (cm^-1) from geometry optimized at PBEPBEultrafine/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBEultrafine/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at PBEPBEultrafine/6-31G**

	hartrees
Energy at 0K	-225.016489
Energy at 298.15K
HF Energy	-225.016489
Nuclear repulsion energy	122.821900

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/6-31G**

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	3699	3648	30.31
2	A1	3558	3509	2.52
3	A1	1778	1754	353.75
4	A1	1575	1554	2.36
5	A1	1108	1093	0.00
6	A1	949	936	5.09
7	A1	460	454	3.86
8	A2	354	349	0.00
9	A2	424i	418i	0.00
10	B1	737	727	6.42
11	B1	560	552	12.11
12	B1	323i	319i	496.00
13	B2	3697	3646	50.35
14	B2	3546	3498	37.62
15	B2	1574	1553	287.78
16	B2	1393	1374	168.17
17	B2	947	934	11.08
18	B2	539	532	13.72

Unscaled Zero Point Vibrational Energy (zpe) 12863.2 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 12686.9 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/6-31G**

A	B	C
0.36834	0.34214	0.17738

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

Geometric Data calculated at PBEPBEultrafine/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.142
O2	0.000	0.000	1.375
N3	0.000	1.165	-0.604
N4	0.000	-1.165	-0.604
H5	0.000	2.033	-0.083
H6	0.000	1.201	-1.616
H7	0.000	-2.033	-0.083
H8	0.000	-1.201	-1.616

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2331	1.3834	1.3834	2.0451	2.1286	2.0451	2.1286
O2	1.2331		2.2962	2.2962	2.5012	3.2227	2.5012	3.2227
N3	1.3834	2.2962		2.3308	1.0119	1.0128	3.2404	2.5736
N4	1.3834	2.2962	2.3308		3.2404	2.5736	1.0119	1.0128
H5	2.0451	2.5012	1.0119	3.2404		1.7446	4.0656	3.5787
H6	2.1286	3.2227	1.0128	2.5736	1.7446		3.5787	2.4015
H7	2.0451	2.5012	3.2404	1.0119	4.0656	3.5787		1.7446
H8	2.1286	3.2227	2.5736	1.0128	3.5787	2.4015	1.7446

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H5	116.400		C1	N3	H6	124.602
C1	N4	H7	116.400		C1	N4	H8	124.602
O2	C1	N3	122.602		O2	C1	N4	122.602
N3	C1	N4	114.796		H5	N3	H6	118.998
H7	N4	H8	118.998

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.650
2	O	-0.496
3	N	-0.616
4	N	-0.616
5	H	0.283
6	H	0.256
7	H	0.283
8	H	0.256

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	-4.133	4.133
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -25.358 0.000 0.000 y 0.000 -16.042 0.000 z 0.000 0.000 -23.175

Traceless   x y z x -5.750 0.000 0.000 y 0.000 8.225 0.000 z 0.000 0.000 -2.475

Polar 3z2-r2 -4.949 x2-y2 -9.317 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	1.883	0.000	0.000
y	0.000	5.009	0.000
z	0.000	0.000	5.068

<r²> (average value of r²) Ų

<r2>	69.185
(<r2>)1/2	8.318