All results from a given calculation for NH₂CONH₂ (Urea)

Vibrational Frequencies calculated at wB97X-D/cc-pVQZ

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

Geometric Data calculated at wB97X-D/cc-pVQZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at wB97X-D/cc-pVQZ

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

Geometric Data calculated at wB97X-D/cc-pVQZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at wB97X-D/cc-pVQZ

	hartrees
Energy at 0K	-225.306422
Energy at 298.15K
HF Energy	-225.306422
Nuclear repulsion energy	124.429294

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/cc-pVQZ

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	3793	3793	59.31
2	A1	3663	3663	7.86
3	A1	1811	1811	517.81
4	A1	1635	1635	2.25
5	A1	1156	1156	0.51
6	A1	982	982	11.37
7	A1	487	487	3.21
8	A2	380	380	0.00
9	A2	365i	365i	0.00
10	B1	789	789	6.58
11	B1	566	566	8.69
12	B1	251i	251i	425.53
13	B2	3791	3791	38.23
14	B2	3655	3655	74.75
15	B2	1629	1629	290.39
16	B2	1438	1438	205.01
17	B2	997	997	14.06
18	B2	573	573	13.84

Unscaled Zero Point Vibrational Energy (zpe) 13363.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13363.4 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/cc-pVQZ

A	B	C
0.38032	0.34898	0.18199

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

Geometric Data calculated at wB97X-D/cc-pVQZ

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	1.353
N3	0.000	1.154	-0.594
N4	0.000	-1.154	-0.594
H5	0.000	2.016	-0.086
H6	0.000	1.176	-1.593
H7	0.000	-2.016	-0.086
H8	0.000	-1.176	-1.593

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2123	1.3681	1.3681	2.0291	2.0949	2.0291	2.0949
O2	1.2123		2.2630	2.2630	2.4774	3.1719	2.4774	3.1719
N3	1.3681	2.2630		2.3088	1.0001	0.9994	3.2111	2.5359
N4	1.3681	2.2630	2.3088		3.2111	2.5359	1.0001	0.9994
H5	2.0291	2.4774	1.0001	3.2111		1.7248	4.0328	3.5303
H6	2.0949	3.1719	0.9994	2.5359	1.7248		3.5303	2.3528
H7	2.0291	2.4774	3.2111	1.0001	4.0328	3.5303		1.7248
H8	2.0949	3.1719	2.5359	0.9994	3.5303	2.3528	1.7248

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H5	117.073		C1	N3	H6	123.717
C1	N4	H7	117.073		C1	N4	H8	123.717
O2	C1	N3	122.456		O2	C1	N4	122.456
N3	C1	N4	115.088		H5	N3	H6	119.210
H7	N4	H8	119.210

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVQZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.507
2	O	-0.463
3	N	-0.359
4	N	-0.359
5	H	0.193
6	H	0.145
7	H	0.193
8	H	0.145

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	-4.398	4.398
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -25.820 0.000 0.000 y 0.000 -16.455 0.000 z 0.000 0.000 -24.100

Traceless   x y z x -5.542 0.000 0.000 y 0.000 8.505 0.000 z 0.000 0.000 -2.963

Polar 3z2-r2 -5.926 x2-y2 -9.364 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	3.369	0.000	0.000
y	0.000	5.467	0.000
z	0.000	0.000	5.556

<r²> (average value of r²) Ų

<r2>	68.157
(<r2>)1/2	8.256