All results from a given calculation for NH₂CONH₂ (Urea)

Vibrational Frequencies calculated at wB97X-D/SDD

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

Geometric Data calculated at wB97X-D/SDD

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at wB97X-D/SDD

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

Geometric Data calculated at wB97X-D/SDD

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at wB97X-D/SDD

	hartrees
Energy at 0K	-225.168166
Energy at 298.15K	-225.174137
HF Energy	-225.168166
Nuclear repulsion energy	122.443614

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/SDD

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	3845	3845	50.15
2	A1	3693	3693	8.30
3	A1	1751	1751	492.85
4	A1	1678	1678	14.06
5	A1	1159	1159	1.88
6	A1	981	981	5.34
7	A1	482	482	4.02
8	A2	515	515	0.00
9	A2	225	225	0.00
10	B1	775	775	118.10
11	B1	573	573	254.05
12	B1	507	507	489.71
13	B2	3842	3842	31.19
14	B2	3687	3687	75.88
15	B2	1665	1665	270.39
16	B2	1485	1485	289.93
17	B2	1027	1027	8.02
18	B2	551	551	14.43

Unscaled Zero Point Vibrational Energy (zpe) 14220.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14220.8 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/SDD

A	B	C
0.36515	0.34011	0.17609

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

Geometric Data calculated at wB97X-D/SDD

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.133
O2	0.000	0.000	1.384
N3	0.000	1.170	-0.605
N4	0.000	-1.170	-0.605
H5	0.000	2.034	-0.089
H6	0.000	1.196	-1.611
H7	0.000	-2.034	-0.089
H8	0.000	-1.196	-1.611

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2515	1.3832	1.3832	2.0464	2.1139	2.0464	2.1139
O2	1.2515		2.3078	2.3078	2.5120	3.2246	2.5120	3.2246
N3	1.3832	2.3078		2.3401	1.0064	1.0059	3.2456	2.5705
N4	1.3832	2.3078	2.3401		3.2456	2.5705	1.0064	1.0059
H5	2.0464	2.5120	1.0064	3.2456		1.7371	4.0686	3.5702
H6	2.1139	3.2246	1.0059	2.5705	1.7371		3.5702	2.3912
H7	2.0464	2.5120	3.2456	1.0064	4.0686	3.5702		1.7371
H8	2.1139	3.2246	2.5705	1.0059	3.5702	2.3912	1.7371

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H5	116.949		C1	N3	H6	123.686
C1	N4	H7	116.949		C1	N4	H8	123.686
O2	C1	N3	122.232		O2	C1	N4	122.232
N3	C1	N4	115.535		H5	N3	H6	119.365
H7	N4	H8	119.365

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.352
2	O	-0.352
3	N	-0.691
4	N	-0.691
5	H	0.364
6	H	0.327
7	H	0.364
8	H	0.327

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	-4.949	4.949
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -26.218 0.000 0.000 y 0.000 -15.848 0.000 z 0.000 0.000 -24.614

Traceless   x y z x -5.988 0.000 0.000 y 0.000 9.568 0.000 z 0.000 0.000 -3.581

Polar 3z2-r2 -7.161 x2-y2 -10.371 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	2.012	0.000	0.000
y	0.000	4.428	0.000
z	0.000	0.000	4.946

<r²> (average value of r²) Ų

<r2>	69.948
(<r2>)1/2	8.363