All results from a given calculation for NH₂CONH₂ (Urea)

Vibrational Frequencies calculated at B3LYPultrafine/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at B3LYPultrafine/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B3LYPultrafine/6-31+G**

	hartrees
Energy at 0K	-225.290264
Energy at 298.15K
HF Energy	-225.290264
Nuclear repulsion energy	123.426963

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 B3LYPultrafine/6-31+G**

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	3766	3625	57.48
2	A1	3630	3495	7.21
3	A1	1778	1712	560.76
4	A1	1630	1569	0.17
5	A1	1142	1100	0.26
6	A1	970	933	10.38
7	A1	478	460	3.28
8	A2	364	350	0.00
9	A2	359i	346i	0.00
10	B1	761	733	5.14
11	B1	561	540	10.97
12	B1	237i	228i	502.15
13	B2	3763	3623	51.82
14	B2	3621	3485	70.49
15	B2	1623	1563	289.64
16	B2	1420	1367	255.53
17	B2	987	950	14.50
18	B2	562	541	12.70

Unscaled Zero Point Vibrational Energy (zpe) 13229.6 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 12736.1 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 B3LYPultrafine/6-31+G**

A	B	C
0.37399	0.34359	0.17907

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

Geometric Data calculated at B3LYPultrafine/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.138
O2	0.000	0.000	1.365
N3	0.000	1.163	-0.598
N4	0.000	-1.163	-0.598
H5	0.000	2.029	-0.084
H6	0.000	1.194	-1.604
H7	0.000	-2.029	-0.084
H8	0.000	-1.194	-1.604

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2270	1.3767	1.3767	2.0407	2.1122	2.0407	2.1122
O2	1.2270		2.2821	2.2821	2.4929	3.2004	2.4929	3.2004
N3	1.3767	2.2821		2.3265	1.0067	1.0065	3.2330	2.5629
N4	1.3767	2.2821	2.3265		3.2330	2.5629	1.0067	1.0065
H5	2.0407	2.4929	1.0067	3.2330		1.7345	4.0572	3.5632
H6	2.1122	3.2004	1.0065	2.5629	1.7345		3.5632	2.3878
H7	2.0407	2.4929	3.2330	1.0067	4.0572	3.5632		1.7345
H8	2.1122	3.2004	2.5629	1.0065	3.5632	2.3878	1.7345

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H5	116.938		C1	N3	H6	124.081
C1	N4	H7	116.938		C1	N4	H8	124.081
O2	C1	N3	122.334		O2	C1	N4	122.334
N3	C1	N4	115.331		H5	N3	H6	118.981
H7	N4	H8	118.981

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31+G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.612
2	O	-0.591
3	N	-0.622
4	N	-0.622
5	H	0.323
6	H	0.288
7	H	0.323
8	H	0.288

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	-4.564	4.564
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -26.753 0.000 0.000 y 0.000 -16.917 0.000 z 0.000 0.000 -24.787

Traceless   x y z x -5.901 0.000 0.000 y 0.000 8.853 0.000 z 0.000 0.000 -2.952

Polar 3z2-r2 -5.904 x2-y2 -9.836 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	3.535	0.000	0.000
y	0.000	5.392	0.000
z	0.000	0.000	5.624

<r²> (average value of r²) Ų

<r2>	69.471
(<r2>)1/2	8.335