All results from a given calculation for NH₂CONH₂ (Urea)

Vibrational Frequencies calculated at wB97X-D/STO-3G

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at wB97X-D/STO-3G

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at wB97X-D/STO-3G

	hartrees
Energy at 0K	-222.191431
Energy at 298.15K
HF Energy	-222.191431
Nuclear repulsion energy	119.896969

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 wB97X-D/STO-3G

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	4005	4005	10.52
2	A1	3788	3788	12.80
3	A1	1938	1938	162.17
4	A1	1735	1735	4.10
5	A1	1157	1157	1.95
6	A1	977	977	3.56
7	A1	463	463	2.75
8	A2	358	358	0.00
9	A2	535i	535i	0.00
10	B1	673	673	9.55
11	B1	487	487	7.86
12	B1	462i	462i	587.55
13	B2	4003	4003	11.09
14	B2	3780	3780	48.07
15	B2	1717	1717	88.51
16	B2	1435	1435	238.94
17	B2	1010	1010	4.15
18	B2	520	520	5.51

Unscaled Zero Point Vibrational Energy (zpe) 13524.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13524.9 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 wB97X-D/STO-3G

A	B	C
0.34265	0.33209	0.16864

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

Geometric Data calculated at wB97X-D/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.174
O2	0.000	0.000	1.423
N3	0.000	1.182	-0.628
N4	0.000	-1.182	-0.628
H5	0.000	2.100	-0.161
H6	0.000	1.168	-1.659
H7	0.000	-2.100	-0.161
H8	0.000	-1.168	-1.659

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2491	1.4286	1.4286	2.1265	2.1732	2.1265	2.1732
O2	1.2491		2.3676	2.3676	2.6304	3.2957	2.6304	3.2957
N3	1.4286	2.3676		2.3639	1.0301	1.0306	3.3150	2.5656
N4	1.4286	2.3676	2.3639		3.3150	2.5656	1.0301	1.0306
H5	2.1265	2.6304	1.0301	3.3150		1.7644	4.1999	3.5945
H6	2.1732	3.2957	1.0306	2.5656	1.7644		3.5945	2.3351
H7	2.1265	2.6304	3.3150	1.0301	4.1999	3.5945		1.7644
H8	2.1732	3.2957	2.5656	1.0306	3.5945	2.3351	1.7644

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H5	118.846		C1	N3	H6	123.369
C1	N4	H7	118.846		C1	N4	H8	123.369
O2	C1	N3	124.170		O2	C1	N4	124.170
N3	C1	N4	111.660		H5	N3	H6	117.785
H7	N4	H8	117.785

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/STO-3G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.306
2	O	-0.270
3	N	-0.414
4	N	-0.414
5	H	0.204
6	H	0.192
7	H	0.204
8	H	0.192

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	-3.128	3.128
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -22.732 0.000 0.000 y 0.000 -15.564 0.000 z 0.000 0.000 -21.067

Traceless   x y z x -4.417 0.000 0.000 y 0.000 6.336 0.000 z 0.000 0.000 -1.919

Polar 3z2-r2 -3.838 x2-y2 -7.168 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	0.417	0.000	0.000
y	0.000	3.105	0.000
z	0.000	0.000	3.353

<r²> (average value of r²) Ų

<r2>	70.930
(<r2>)1/2	8.422