All results from a given calculation for NH₂CONH₂ (Urea)

Vibrational Frequencies calculated at B2PLYP/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at B2PLYP/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-225.105436
Energy at 298.15K
HF Energy	-224.878595
Nuclear repulsion energy	123.363180

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/aug-cc-pVDZ

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	3775	3775	58.00
2	A1	3633	3633	6.97
3	A1	1757	1757	489.53
4	A1	1624	1624	1.18
5	A1	1138	1138	1.67
6	A1	970	970	10.94
7	A1	475	475	2.90
8	A2	377	377	0.00
9	A2	352i	352i	0.00
10	B1	765	765	3.04
11	B1	569	569	9.01
12	B1	251i	251i	425.90
13	B2	3773	3773	44.54
14	B2	3625	3625	73.69
15	B2	1626	1626	263.10
16	B2	1422	1422	217.92
17	B2	988	988	16.16
18	B2	558	558	13.80

Unscaled Zero Point Vibrational Energy (zpe) 13236.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13236.1 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/aug-cc-pVDZ

A	B	C
0.37244	0.34426	0.17890

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

Geometric Data calculated at B2PLYP/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.139
O2	0.000	0.000	1.368
N3	0.000	1.162	-0.599
N4	0.000	-1.162	-0.599
H5	0.000	2.030	-0.089
H6	0.000	1.183	-1.606
H7	0.000	-2.030	-0.089
H8	0.000	-1.183	-1.606

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2289	1.3772	1.3772	2.0428	2.1084	2.0428	2.1084
O2	1.2289		2.2853	2.2853	2.4988	3.2007	2.4988	3.2007
N3	1.3772	2.2853		2.3247	1.0066	1.0064	3.2329	2.5525
N4	1.3772	2.2853	2.3247		3.2329	2.5525	1.0066	1.0064
H5	2.0428	2.4988	1.0066	3.2329		1.7369	4.0599	3.5534
H6	2.1084	3.2007	1.0064	2.5525	1.7369		3.5534	2.3670
H7	2.0428	2.4988	3.2329	1.0066	4.0599	3.5534		1.7369
H8	2.1084	3.2007	2.5525	1.0064	3.5534	2.3670	1.7369

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H5	117.090		C1	N3	H6	123.642
C1	N4	H7	117.090		C1	N4	H8	123.642
O2	C1	N3	122.439		O2	C1	N4	122.439
N3	C1	N4	115.122		H5	N3	H6	119.268
H7	N4	H8	119.268

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.897
2	O	-0.539
3	N	0.021
4	N	0.021
5	H	-0.074
6	H	-0.126
7	H	-0.074
8	H	-0.126

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	-4.365	4.365
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -26.730 0.000 0.000 y 0.000 -17.232 0.000 z 0.000 0.000 -24.958

Traceless   x y z x -5.635 0.000 0.000 y 0.000 8.612 0.000 z 0.000 0.000 -2.977

Polar 3z2-r2 -5.954 x2-y2 -9.498 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	4.021	0.000	0.000
y	0.000	6.100	-0.000
z	0.000	-0.000	6.205

<r²> (average value of r²) Ų

<r2>	69.601
(<r2>)1/2	8.343