CCCBDB calculation results Page

using model chemistry: SVWN/6-311G**

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A
1	2	no	CS	¹A^'
1	3	no	C2V	¹A₁

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

¹A^'

C2V

¹A₁

Conformer 1 (C2)

Jump to S1C2 S1C3

Energy calculated at SVWN/6-311G**

	hartrees
Energy at 0K	-224.184376
Energy at 298.15K	-224.190420
HF Energy	-224.184376
Nuclear repulsion energy	124.077290

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 SVWN/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3623	3586	41.21
2	A	3506	3470	3.17
3	A	1814	1796	368.24
4	A	1549	1533	3.70
5	A	1129	1118	1.06
6	A	963	953	6.56
7	A	520	515	52.63
8	A	459	454	4.18
9	A	365	361	68.02
10	B	3623	3585	41.51
11	B	3499	3462	49.36
12	B	1561	1545	316.20
13	B	1410	1395	116.64
14	B	999	988	12.82
15	B	772	764	52.06
16	B	565	559	62.94
17	B	529	523	102.16
18	B	423	419	257.56

Unscaled Zero Point Vibrational Energy (zpe) 13653.7 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 13511.7 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 SVWN/6-311G**

A	B	C
0.37458	0.35073	0.18255

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

Geometric Data calculated at SVWN/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.141
O2	0.000	0.000	1.357
N3	0.000	1.151	-0.609
N4	0.000	-1.151	-0.609
H5	0.170	1.987	-0.057
H6	0.423	1.137	-1.533
H7	-0.170	-1.987	-0.057
H8	-0.423	-1.137	-1.533

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2155	1.3735	1.3735	2.0043	2.0676	2.0043	2.0676
O2	1.2155		2.2776	2.2776	2.4448	3.1342	2.4448	3.1342
N3	1.3735	2.2776		2.3013	1.0163	1.0169	3.1905	2.5032
N4	1.3735	2.2776	2.3013		3.1905	2.5032	1.0163	1.0169
H5	2.0043	2.4448	1.0163	3.1905		1.7222	3.9889	3.5056
H6	2.0676	3.1342	1.0169	2.5032	1.7222		3.5056	2.4260
H7	2.0043	2.4448	3.1905	1.0163	3.9889	3.5056		1.7222
H8	2.0676	3.1342	2.5032	1.0169	3.5056	2.4260	1.7222

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.150	C1	N3	H6	119.006
C1	N4	H7	113.150	C1	N4	H8	119.006
O2	C1	N3	123.097	O2	C1	N4	123.097
N3	C1	N4	113.806	H5	N3	H6	115.785
H7	N4	H8	115.785

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.353
2	O	-0.345
3	N	-0.486
4	N	-0.486
5	H	0.250
6	H	0.232
7	H	0.250
8	H	0.232

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	-3.755	3.755
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.963	2.942	0.000
y	2.942	-17.341	0.000
z	0.000	0.000	-24.624

Traceless
	x	y	z
x	-3.981	2.942	0.000
y	2.942	7.453	0.000
z	0.000	0.000	-3.472

Polar
3z²-r²	-6.944
x²-y²	-7.622
xy	2.942
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	2.560	0.174	0.000
y	0.174	5.142	0.000
z	0.000	0.000	5.147

<r²> (average value of r²) Å²

<r²>	68.111
(<r²>)^1/2	8.253

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at SVWN/6-311G**

	hartrees
Energy at 0K	-224.183080
Energy at 298.15K
HF Energy	-224.183080
Nuclear repulsion energy	124.125708

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 SVWN/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3662	3624	48.63
2	A'	3535	3499	6.84
3	A'	1806	1787	394.70
4	A'	1549	1533	11.43
5	A'	1116	1104	0.43
6	A'	969	959	5.37
7	A'	763	755	11.81
8	A'	554	548	20.00
9	A'	461	456	4.59
10	A'	214	212	434.91
11	A"	3659	3621	52.66
12	A"	3524	3487	53.60
13	A"	1560	1544	388.83
14	A"	1411	1396	86.76
15	A"	955	945	7.70
16	A"	550	545	17.51
17	A"	369	365	13.37
18	A"	245i	243i	24.41

Unscaled Zero Point Vibrational Energy (zpe) 13205.4 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 13068.1 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 SVWN/6-311G**

A	B	C
0.37766	0.34962	0.18184

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

Geometric Data calculated at SVWN/6-311G** An error occurred on the server when processing the URL. Please contact the system administrator.

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All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: SVWN/6-311G**

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

All results from a given calculation for NH₂CONH₂ (Urea)