All results from a given calculation for NH₂CONH₂ (Urea)

Vibrational Frequencies calculated at HF/cc-pVQZ

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

Geometric Data calculated at HF/cc-pVQZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at HF/cc-pVQZ

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

Geometric Data calculated at HF/cc-pVQZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at HF/cc-pVQZ

	hartrees
Energy at 0K	-224.098335
Energy at 298.15K
HF Energy	-224.098335
Nuclear repulsion energy	125.725248

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 HF/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	3982	3617	84.53
2	A1	3850	3497	9.67
3	A1	1919	1744	642.96
4	A1	1773	1611	0.02
5	A1	1253	1138	3.21
6	A1	1040	944	13.79
7	A1	520	473	3.35
8	A2	428	389	0.00
9	A2	381i	346i	0.00
10	B1	866	787	21.21
11	B1	601	546	7.59
12	B1	255i	232i	489.68
13	B2	3979	3614	37.01
14	B2	3842	3490	98.05
15	B2	1768	1606	270.47
16	B2	1530	1390	269.66
17	B2	1090	990	16.61
18	B2	621	564	18.39

Unscaled Zero Point Vibrational Energy (zpe) 14212.0 cm^-1
Scaled (by 0.9084) Zero Point Vibrational Energy (zpe) 12910.2 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 HF/cc-pVQZ

A	B	C
0.39003	0.35411	0.18560

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

Geometric Data calculated at HF/cc-pVQZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.141
O2	0.000	0.000	1.336
N3	0.000	1.147	-0.586
N4	0.000	-1.147	-0.586
H5	0.000	2.000	-0.089
H6	0.000	1.163	-1.573
H7	0.000	-2.000	-0.089
H8	0.000	-1.163	-1.573

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.1951	1.3575	1.3575	2.0133	2.0708	2.0133	2.0708
O2	1.1951		2.2379	2.2379	2.4556	3.1324	2.4556	3.1324
N3	1.3575	2.2379		2.2931	0.9881	0.9869	3.1859	2.5112
N4	1.3575	2.2379	2.2931		3.1859	2.5112	0.9881	0.9869
H5	2.0133	2.4556	0.9881	3.1859		1.7043	4.0005	3.4939
H6	2.0708	3.1324	0.9869	2.5112	1.7043		3.4939	2.3253
H7	2.0133	2.4556	3.1859	0.9881	4.0005	3.4939		1.7043
H8	2.0708	3.1324	2.5112	0.9869	3.4939	2.3253	1.7043

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H5	117.392		C1	N3	H6	123.309
C1	N4	H7	117.392		C1	N4	H8	123.309
O2	C1	N3	122.373		O2	C1	N4	122.373
N3	C1	N4	115.254		H5	N3	H6	119.298
H7	N4	H8	119.298

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.610
2	O	-0.527
3	N	-0.425
4	N	-0.425
5	H	0.216
6	H	0.168
7	H	0.216
8	H	0.168

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	-4.580	4.580
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -25.807 0.000 0.000 y 0.000 -16.564 0.000 z 0.000 0.000 -24.485

Traceless   x y z x -5.282 0.000 0.000 y 0.000 8.582 0.000 z 0.000 0.000 -3.299

Polar 3z2-r2 -6.599 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	3.145	0.000	0.000
y	0.000	4.776	0.000
z	0.000	0.000	4.962

<r²> (average value of r²) Ų

<r2>	67.195
(<r2>)1/2	8.197