All results from a given calculation for NH₂CONH₂ (Urea)

Vibrational Frequencies calculated at B2PLYP/6-311G*

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at B2PLYP/6-311G*

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP/6-311G*

	hartrees
Energy at 0K	-225.109435
Energy at 298.15K
HF Energy	-224.889701
Nuclear repulsion energy	123.825304

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 B2PLYP/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	3795	3795	37.04
2	A1	3665	3665	5.12
3	A1	1815	1815	456.65
4	A1	1681	1681	0.09
5	A1	1168	1168	0.52
6	A1	976	976	9.24
7	A1	484	484	2.91
8	A2	362	362	0.00
9	A2	465i	465i	0.00
10	B1	777	777	7.80
11	B1	573	573	11.64
12	B1	344i	344i	566.73
13	B2	3793	3793	35.11
14	B2	3656	3656	54.08
15	B2	1673	1673	264.62
16	B2	1443	1443	248.62
17	B2	1005	1005	15.63
18	B2	566	566	14.19

Unscaled Zero Point Vibrational Energy (zpe) 13312.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13312.1 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 B2PLYP/6-311G*

A	B	C
0.37499	0.34660	0.18012

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

Geometric Data calculated at B2PLYP/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.144
O2	0.000	0.000	1.362
N3	0.000	1.158	-0.598
N4	0.000	-1.158	-0.598
H5	0.000	2.022	-0.091
H6	0.000	1.186	-1.600
H7	0.000	-2.022	-0.091
H8	0.000	-1.186	-1.600

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2184	1.3756	1.3756	2.0360	2.1092	2.0360	2.1092
O2	1.2184		2.2772	2.2772	2.4905	3.1911	2.4905	3.1911
N3	1.3756	2.2772		2.3161	1.0022	1.0021	3.2206	2.5491
N4	1.3756	2.2772	2.3161		3.2206	2.5491	1.0022	1.0021
H5	2.0360	2.4905	1.0022	3.2206		1.7252	4.0447	3.5455
H6	2.1092	3.1911	1.0021	2.5491	1.7252		3.5455	2.3721
H7	2.0360	2.4905	3.2206	1.0022	4.0447	3.5455		1.7252
H8	2.1092	3.1911	2.5491	1.0021	3.5455	2.3721	1.7252

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H5	116.930		C1	N3	H6	124.264
C1	N4	H7	116.930		C1	N4	H8	124.264
O2	C1	N3	122.662		O2	C1	N4	122.662
N3	C1	N4	114.676		H5	N3	H6	118.807
H7	N4	H8	118.807

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.647
2	O	-0.405
3	N	-0.830
4	N	-0.830
5	H	0.366
6	H	0.343
7	H	0.366
8	H	0.343

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	-4.330	4.330
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -25.900 0.000 0.000 y 0.000 -16.412 0.000 z 0.000 0.000 -23.692

Traceless   x y z x -5.848 0.000 0.000 y 0.000 8.384 0.000 z 0.000 0.000 -2.536

Polar 3z2-r2 -5.072 x2-y2 -9.488 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	2.264	0.000	0.000
y	0.000	4.734	0.000
z	0.000	0.000	4.855

<r²> (average value of r²) Ų

<r2>	68.632
(<r2>)1/2	8.284