All results from a given calculation for NH₂CONH₂ (Urea)

Vibrational Frequencies calculated at B2PLYP/6-31G**

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at B2PLYP/6-31G**

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP/6-31G**

	hartrees
Energy at 0K	-225.055389
Energy at 298.15K
HF Energy	-224.842633
Nuclear repulsion energy	123.647771

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 B2PLYP/6-31G**

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	3821	3821	50.60
2	A1	3681	3681	7.25
3	A1	1830	1830	407.76
4	A1	1651	1651	1.74
5	A1	1157	1157	0.17
6	A1	981	981	7.70
7	A1	480	480	2.90
8	A2	375	375	0.00
9	A2	440i	440i	0.00
10	B1	764	764	12.29
11	B1	574	574	12.12
12	B1	331i	331i	548.28
13	B2	3819	3819	44.94
14	B2	3672	3672	68.01
15	B2	1649	1649	287.96
16	B2	1448	1448	207.23
17	B2	998	998	11.38
18	B2	561	561	14.93

Unscaled Zero Point Vibrational Energy (zpe) 13344.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13344.5 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 B2PLYP/6-31G**

A	B	C
0.37278	0.34685	0.17967

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

Geometric Data calculated at B2PLYP/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.142
O2	0.000	0.000	1.367
N3	0.000	1.158	-0.600
N4	0.000	-1.158	-0.600
H5	0.000	2.021	-0.089
H6	0.000	1.184	-1.603
H7	0.000	-2.021	-0.089
H8	0.000	-1.184	-1.603

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2252	1.3751	1.3751	2.0338	2.1082	2.0338	2.1082
O2	1.2252		2.2826	2.2826	2.4903	3.1969	2.4903	3.1969
N3	1.3751	2.2826		2.3158	1.0031	1.0030	3.2195	2.5472
N4	1.3751	2.2826	2.3158		3.2195	2.5472	1.0031	1.0030
H5	2.0338	2.4903	1.0031	3.2195		1.7302	4.0414	3.5442
H6	2.1082	3.1969	1.0030	2.5472	1.7302		3.5442	2.3674
H7	2.0338	2.4903	3.2195	1.0031	4.0414	3.5442		1.7302
H8	2.1082	3.1969	2.5472	1.0030	3.5442	2.3674	1.7302

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H5	116.684		C1	N3	H6	124.122
C1	N4	H7	116.684		C1	N4	H8	124.122
O2	C1	N3	122.648		O2	C1	N4	122.648
N3	C1	N4	114.704		H5	N3	H6	119.194
H7	N4	H8	119.194

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.724
2	O	-0.525
3	N	-0.658
4	N	-0.658
5	H	0.292
6	H	0.267
7	H	0.292
8	H	0.267

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	-4.249	4.249
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -25.418 0.000 0.000 y 0.000 -16.287 0.000 z 0.000 0.000 -23.482

Traceless   x y z x -5.534 0.000 0.000 y 0.000 8.163 0.000 z 0.000 0.000 -2.629

Polar 3z2-r2 -5.259 x2-y2 -9.131 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	1.838	0.000	0.000
y	0.000	4.612	0.000
z	0.000	0.000	4.814

<r²> (average value of r²) Ų

<r2>	68.574
(<r2>)1/2	8.281