All results from a given calculation for NH₂CONH₂ (Urea)

Vibrational Frequencies calculated at PBEPBEultrafine/3-21G

Rotational Constants (cm^-1) from geometry optimized at PBEPBEultrafine/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBEultrafine/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at PBEPBEultrafine/3-21G

Rotational Constants (cm^-1) from geometry optimized at PBEPBEultrafine/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBEultrafine/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at PBEPBEultrafine/3-21G

	hartrees
Energy at 0K	-223.760547
Energy at 298.15K
HF Energy	-223.760547
Nuclear repulsion energy	121.865889

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 PBEPBEultrafine/3-21G

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	3610	3577	16.29
2	A1	3474	3442	1.29
3	A1	1728	1713	263.82
4	A1	1633	1619	0.53
5	A1	1127	1117	0.23
6	A1	930	921	4.06
7	A1	471	467	3.68
8	A2	428	424	0.00
9	A2	91i	90i	0.00
10	B1	766	759	75.75
11	B1	569	564	45.69
12	B1	402	398	622.60
13	B2	3606	3573	38.61
14	B2	3460	3429	22.01
15	B2	1606	1592	167.26
16	B2	1387	1374	255.53
17	B2	968	960	16.94
18	B2	534	529	12.21

Unscaled Zero Point Vibrational Energy (zpe) 13304.3 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 13183.3 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 PBEPBEultrafine/3-21G

A	B	C
0.35686	0.34231	0.17472

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

Geometric Data calculated at PBEPBEultrafine/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.147
O2	0.000	0.000	1.397
N3	0.000	1.165	-0.614
N4	0.000	-1.165	-0.614
H5	0.000	2.046	-0.103
H6	0.000	1.184	-1.633
H7	0.000	-2.046	-0.103
H8	0.000	-1.184	-1.633

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2504	1.3910	1.3910	2.0608	2.1378	2.0608	2.1378
O2	1.2504		2.3240	2.3240	2.5369	3.2534	2.5369	3.2534
N3	1.3910	2.3240		2.3292	1.0181	1.0193	3.2505	2.5605
N4	1.3910	2.3240	2.3292		3.2505	2.5605	1.0181	1.0193
H5	2.0608	2.5369	1.0181	3.2505		1.7554	4.0911	3.5737
H6	2.1378	3.2534	1.0193	2.5605	1.7554		3.5737	2.3686
H7	2.0608	2.5369	3.2505	1.0181	4.0911	3.5737		1.7554
H8	2.1378	3.2534	2.5605	1.0193	3.5737	2.3686	1.7554

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H5	116.758		C1	N3	H6	124.257
C1	N4	H7	116.758		C1	N4	H8	124.257
O2	C1	N3	123.150		O2	C1	N4	123.150
N3	C1	N4	113.700		H5	N3	H6	118.985
H7	N4	H8	118.985

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/3-21G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.780
2	O	-0.503
3	N	-0.754
4	N	-0.754
5	H	0.320
6	H	0.295
7	H	0.320
8	H	0.295

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	-4.148	4.148
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -25.157 0.000 0.000 y 0.000 -15.891 0.000 z 0.000 0.000 -23.032

Traceless   x y z x -5.696 0.000 0.000 y 0.000 8.204 0.000 z 0.000 0.000 -2.508

Polar 3z2-r2 -5.017 x2-y2 -9.267 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	1.104	0.000	0.000
y	0.000	4.427	0.000
z	0.000	0.000	4.573

<r²> (average value of r²) Ų

<r2>	69.880
(<r2>)1/2	8.359