All results from a given calculation for NH₂CONH₂ (Urea)

Vibrational Frequencies calculated at wB97X-D/CEP-31G*

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

Geometric Data calculated at wB97X-D/CEP-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at wB97X-D/CEP-31G*

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

Geometric Data calculated at wB97X-D/CEP-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at wB97X-D/CEP-31G*

	hartrees
Energy at 0K	-43.866786
Energy at 298.15K
HF Energy	-43.866786
Nuclear repulsion energy	68.972719

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/CEP-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	3805	3805	55.59
2	A1	3667	3667	7.50
3	A1	1818	1818	565.54
4	A1	1634	1634	0.74
5	A1	1135	1135	0.02
6	A1	967	967	9.50
7	A1	470	470	3.76
8	A2	359	359	0.00
9	A2	439i	439i	0.00
10	B1	763	763	4.01
11	B1	555	555	13.64
12	B1	341i	341i	598.87
13	B2	3803	3803	37.84
14	B2	3661	3661	70.77
15	B2	1630	1630	315.78
16	B2	1419	1419	248.15
17	B2	966	966	9.20
18	B2	551	551	12.43

Unscaled Zero Point Vibrational Energy (zpe) 13212.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13212.7 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/CEP-31G*

A	B	C
0.36869	0.33924	0.17668

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

Geometric Data calculated at wB97X-D/CEP-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.143
O2	0.000	0.000	1.374
N3	0.000	1.171	-0.604
N4	0.000	-1.171	-0.604
H5	0.000	2.038	-0.082
H6	0.000	1.200	-1.615
H7	0.000	-2.038	-0.082
H8	0.000	-1.200	-1.615

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2303	1.3893	1.3893	2.0508	2.1289	2.0508	2.1289
O2	1.2303		2.2983	2.2983	2.5050	3.2207	2.5050	3.2207
N3	1.3893	2.2983		2.3424	1.0118	1.0117	3.2516	2.5778
N4	1.3893	2.2983	2.3424		3.2516	2.5778	1.0118	1.0117
H5	2.0508	2.5050	1.0118	3.2516		1.7469	4.0767	3.5827
H6	2.1289	3.2207	1.0117	2.5778	1.7469		3.5827	2.4000
H7	2.0508	2.5050	3.2516	1.0118	4.0767	3.5827		1.7469
H8	2.1289	3.2207	2.5778	1.0117	3.5827	2.4000	1.7469

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H5	116.446		C1	N3	H6	124.172
C1	N4	H7	116.446		C1	N4	H8	124.172
O2	C1	N3	122.539		O2	C1	N4	122.539
N3	C1	N4	114.923		H5	N3	H6	119.382
H7	N4	H8	119.382

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.294
2	O	-0.165
3	N	-0.444
4	N	-0.444
5	H	0.352
6	H	0.321
7	H	0.352
8	H	0.321

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 -25.944 0.000 0.000 y 0.000 -15.646 0.000 z 0.000 0.000 -23.585

Traceless   x y z x -6.329 0.000 0.000 y 0.000 9.118 0.000 z 0.000 0.000 -2.790

Polar 3z2-r2 -5.579 x2-y2 -10.298 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	2.477	0.000	0.000
y	0.000	4.604	0.000
z	0.000	0.000	4.919

<r²> (average value of r²) Ų

<r2>	58.756
(<r2>)1/2	7.665