All results from a given calculation for NH₂CONH₂ (Urea)

Vibrational Frequencies calculated at B3LYP/aug-cc-pVQZ

Rotational Constants (cm^-1) from geometry optimized at B3LYP/aug-cc-pVQZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/aug-cc-pVQZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at B3LYP/aug-cc-pVQZ

Rotational Constants (cm^-1) from geometry optimized at B3LYP/aug-cc-pVQZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/aug-cc-pVQZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B3LYP/aug-cc-pVQZ

	hartrees
Energy at 0K	-225.385675
Energy at 298.15K
HF Energy	-225.385675
Nuclear repulsion energy	124.045070

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 B3LYP/aug-cc-pVQZ

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	3745	3629	52.42
2	A1	3619	3506	5.74
3	A1	1762	1708	508.30
4	A1	1627	1576	0.01
5	A1	1146	1110	1.51
6	A1	965	935	12.19
7	A1	480	465	3.41
8	A2	374	363	0.00
9	A2	335i	325i	0.00
10	B1	774	750	5.28
11	B1	565	547	7.42
12	B1	219i	212i	418.34
13	B2	3743	3626	44.54
14	B2	3609	3497	66.89
15	B2	1618	1568	240.68
16	B2	1412	1368	243.67
17	B2	989	958	19.98
18	B2	568	550	13.15

Unscaled Zero Point Vibrational Energy (zpe) 13220.4 cm^-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 12809.2 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 B3LYP/aug-cc-pVQZ

A	B	C
0.37811	0.34657	0.18083

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

Geometric Data calculated at B3LYP/aug-cc-pVQZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.140
O2	0.000	0.000	1.357
N3	0.000	1.158	-0.595
N4	0.000	-1.158	-0.595
H5	0.000	2.022	-0.087
H6	0.000	1.183	-1.596
H7	0.000	-2.022	-0.087
H8	0.000	-1.183	-1.596

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2172	1.3719	1.3719	2.0349	2.1012	2.0349	2.1012
O2	1.2172		2.2701	2.2701	2.4851	3.1818	2.4851	3.1818
N3	1.3719	2.2701		2.3167	1.0020	1.0017	3.2208	2.5466
N4	1.3719	2.2701	2.3167		3.2208	2.5466	1.0020	1.0017
H5	2.0349	2.4851	1.0020	3.2208		1.7268	4.0444	3.5428
H6	2.1012	3.1818	1.0017	2.5466	1.7268		3.5428	2.3661
H7	2.0349	2.4851	3.2208	1.0020	4.0444	3.5428		1.7268
H8	2.1012	3.1818	2.5466	1.0017	3.5428	2.3661	1.7268

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H5	117.149		C1	N3	H6	123.814
C1	N4	H7	117.149		C1	N4	H8	123.814
O2	C1	N3	122.400		O2	C1	N4	122.400
N3	C1	N4	115.200		H5	N3	H6	119.037
H7	N4	H8	119.037

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVQZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.839
2	O	-0.628
3	N	-0.595
4	N	-0.595
5	H	0.224
6	H	0.265
7	H	0.224
8	H	0.265

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	-4.344	4.344
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -26.337 0.000 0.000 y 0.000 -17.094 0.000 z 0.000 0.000 -24.792

Traceless   x y z x -5.394 0.000 0.000 y 0.000 8.470 0.000 z 0.000 0.000 -3.076

Polar 3z2-r2 -6.153 x2-y2 -9.243 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	4.032	0.000	0.000
y	0.000	6.213	0.000
z	0.000	0.000	6.182

<r²> (average value of r²) Ų

<r2>	68.891
(<r2>)1/2	8.300