All results from a given calculation for NH₂CONH₂ (Urea)

Vibrational Frequencies calculated at B2PLYP/6-31G

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at B2PLYP/6-31G

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-224.899252
Energy at 298.15K	-224.904930
HF Energy	-224.753494
Nuclear repulsion energy	122.396397

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/6-31G

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	3792	3792	37.32
2	A1	3653	3653	6.54
3	A1	1748	1748	313.44
4	A1	1689	1689	58.60
5	A1	1166	1166	2.66
6	A1	973	973	5.75
7	A1	485	485	2.95
8	A2	481	481	0.00
9	A2	79	79	0.00
10	B1	754	754	121.33
11	B1	575	575	119.18
12	B1	456	456	647.53
13	B2	3789	3789	38.16
14	B2	3645	3645	59.08
15	B2	1687	1687	216.23
16	B2	1475	1475	289.66
17	B2	1034	1034	13.47
18	B2	559	559	14.09

Unscaled Zero Point Vibrational Energy (zpe) 14018.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14018.8 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 B2PLYP/6-31G

A	B	C
0.36295	0.34149	0.17595

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.133
O2	0.000	0.000	1.389
N3	0.000	1.167	-0.607
N4	0.000	-1.167	-0.607
H5	0.000	2.033	-0.097
H6	0.000	1.195	-1.611
H7	0.000	-2.033	-0.097
H8	0.000	-1.195	-1.611

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2561	1.3818	1.3818	2.0460	2.1145	2.0460	2.1145
O2	1.2561		2.3120	2.3120	2.5180	3.2297	2.5180	3.2297
N3	1.3818	2.3120		2.3344	1.0050	1.0052	3.2407	2.5670
N4	1.3818	2.3120	2.3344		3.2407	2.5670	1.0050	1.0052
H5	2.0460	2.5180	1.0050	3.2407		1.7313	4.0662	3.5659
H6	2.1145	3.2297	1.0052	2.5670	1.7313		3.5659	2.3899
H7	2.0460	2.5180	3.2407	1.0050	4.0662	3.5659		1.7313
H8	2.1145	3.2297	2.5670	1.0052	3.5659	2.3899	1.7313

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H5	117.130		C1	N3	H6	123.946
C1	N4	H7	117.130		C1	N4	H8	123.946
O2	C1	N3	122.363		O2	C1	N4	122.363
N3	C1	N4	115.274		H5	N3	H6	118.924
H7	N4	H8	118.924

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.707
2	O	-0.492
3	N	-0.776
4	N	-0.776
5	H	0.347
6	H	0.322
7	H	0.347
8	H	0.322

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	-4.617	4.617
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -25.924 0.000 0.000 y 0.000 -16.375 0.000 z 0.000 0.000 -24.401

Traceless   x y z x -5.536 0.000 0.000 y 0.000 8.788 0.000 z 0.000 0.000 -3.252

Polar 3z2-r2 -6.504 x2-y2 -9.549 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	1.437	0.000	0.000
y	0.000	4.450	0.000
z	0.000	0.000	4.873

<r²> (average value of r²) Ų

<r2>	69.990
(<r2>)1/2	8.366