All results from a given calculation for NH₂CONH₂ (Urea)

Vibrational Frequencies calculated at wB97X-D/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at wB97X-D/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at wB97X-D/6-31G(2df,p)

	hartrees
Energy at 0K	-225.213243
Energy at 298.15K
HF Energy	-225.213243
Nuclear repulsion energy	124.216754

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/6-31G(2df,p)

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	3819	3819	58.29
2	A1	3684	3684	8.36
3	A1	1851	1851	427.26
4	A1	1633	1633	6.29
5	A1	1155	1155	0.15
6	A1	985	985	7.79
7	A1	484	484	3.38
8	A2	384	384	0.00
9	A2	397i	397i	0.00
10	B1	792	792	10.74
11	B1	571	571	9.40
12	B1	289i	289i	447.45
13	B2	3817	3817	38.69
14	B2	3675	3675	72.72
15	B2	1627	1627	297.45
16	B2	1444	1444	178.01
17	B2	991	991	9.39
18	B2	566	566	14.62

Unscaled Zero Point Vibrational Energy (zpe) 13395.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13395.8 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 wB97X-D/6-31G(2df,p)

A	B	C
0.37783	0.34883	0.18137

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

Geometric Data calculated at wB97X-D/6-31G(2df,p)

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	1.357
N3	0.000	1.154	-0.596
N4	0.000	-1.154	-0.596
H5	0.000	2.018	-0.087
H6	0.000	1.179	-1.597
H7	0.000	-2.018	-0.087
H8	0.000	-1.179	-1.597

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2132	1.3711	1.3711	2.0309	2.1025	2.0309	2.1025
O2	1.2132		2.2686	2.2686	2.4812	3.1806	2.4812	3.1806
N3	1.3711	2.2686		2.3087	1.0022	1.0015	3.2126	2.5390
N4	1.3711	2.2686	2.3087		3.2126	2.5390	1.0022	1.0015
H5	2.0309	2.4812	1.0022	3.2126		1.7274	4.0354	3.5353
H6	2.1025	3.1806	1.0015	2.5390	1.7274		3.5353	2.3577
H7	2.0309	2.4812	3.2126	1.0022	4.0354	3.5353		1.7274
H8	2.1025	3.1806	2.5390	1.0015	3.5353	2.3577	1.7274

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H5	116.832		C1	N3	H6	124.055
C1	N4	H7	116.832		C1	N4	H8	124.055
O2	C1	N3	122.653		O2	C1	N4	122.653
N3	C1	N4	114.694		H5	N3	H6	119.112
H7	N4	H8	119.112

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G(2df,p) Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.485
2	O	-0.408
3	N	-0.606
4	N	-0.606
5	H	0.292
6	H	0.275
7	H	0.292
8	H	0.275

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	-4.209	4.209
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -25.076 0.000 0.000 y 0.000 -16.002 0.000 z 0.000 0.000 -23.193

Traceless   x y z x -5.479 0.000 0.000 y 0.000 8.133 0.000 z 0.000 0.000 -2.654

Polar 3z2-r2 -5.307 x2-y2 -9.074 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	2.402	0.000	0.000
y	0.000	4.845	0.000
z	0.000	0.000	4.866

<r²> (average value of r²) Ų

<r2>	67.902
(<r2>)1/2	8.240