All results from a given calculation for NH₂CONH₂ (Urea)

Vibrational Frequencies calculated at B3LYPultrafine/6-31G**

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at B3LYPultrafine/6-31G**

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B3LYPultrafine/6-31G**

	hartrees
Energy at 0K	-225.271190
Energy at 298.15K
HF Energy	-225.271190
Nuclear repulsion energy	123.554037

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 B3LYPultrafine/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	3774	3626	41.02
2	A1	3638	3495	5.26
3	A1	1821	1750	412.86
4	A1	1629	1566	2.79
5	A1	1146	1101	0.17
6	A1	972	934	7.02
7	A1	477	458	3.43
8	A2	375	360	0.00
9	A2	415i	399i	0.00
10	B1	766	736	13.45
11	B1	569	547	11.55
12	B1	299i	287i	523.92
13	B2	3772	3624	45.12
14	B2	3628	3486	55.00
15	B2	1626	1562	285.45
16	B2	1429	1373	205.21
17	B2	985	946	12.07
18	B2	561	539	14.86

Unscaled Zero Point Vibrational Energy (zpe) 13226.4 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 12707.9 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 B3LYPultrafine/6-31G**

A	B	C
0.37360	0.34520	0.17942

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

Geometric Data calculated at B3LYPultrafine/6-31G**

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	1.365
N3	0.000	1.161	-0.599
N4	0.000	-1.161	-0.599
H5	0.000	2.024	-0.085
H6	0.000	1.191	-1.604
H7	0.000	-2.024	-0.085
H8	0.000	-1.191	-1.604

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2236	1.3768	1.3768	2.0367	2.1133	2.0367	2.1133
O2	1.2236		2.2816	2.2816	2.4897	3.1993	2.4897	3.1993
N3	1.3768	2.2816		2.3211	1.0053	1.0055	3.2259	2.5570
N4	1.3768	2.2816	2.3211		3.2259	2.5570	1.0053	1.0055
H5	2.0367	2.4897	1.0053	3.2259		1.7333	4.0482	3.5559
H6	2.1133	3.1993	1.0055	2.5570	1.7333		3.5559	2.3813
H7	2.0367	2.4897	3.2259	1.0053	4.0482	3.5559		1.7333
H8	2.1133	3.1993	2.5570	1.0055	3.5559	2.3813	1.7333

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H5	116.650		C1	N3	H6	124.271
C1	N4	H7	116.650		C1	N4	H8	124.271
O2	C1	N3	122.553		O2	C1	N4	122.553
N3	C1	N4	114.893		H5	N3	H6	119.079
H7	N4	H8	119.079

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.707
2	O	-0.527
3	N	-0.629
4	N	-0.629
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	-4.248	4.248
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -25.261 0.000 0.000 y 0.000 -16.116 0.000 z 0.000 0.000 -23.405

Traceless   x y z x -5.500 0.000 0.000 y 0.000 8.217 0.000 z 0.000 0.000 -2.717

Polar 3z2-r2 -5.433 x2-y2 -9.144 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	1.844	0.000	0.000
y	0.000	4.702	0.000
z	0.000	0.000	4.831

<r²> (average value of r²) Ų

<r2>	68.591
(<r2>)1/2	8.282