CCCBDB calculation results Page

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

Conformer 1 (C2)

Jump to S1C2 S1C3

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-222.231088
Energy at 298.15K	-222.236794
HF Energy	-222.231088
Nuclear repulsion energy	118.363858

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3761	3357	0.08
2	A	3557	3174	0.52
3	A	1907	1702	88.13
4	A	1776	1585	1.91
5	A	1262	1127	0.58
6	A	931	831	4.92
7	A	721	643	120.10
8	A	432	385	1.30
9	A	365	326	72.13
10	B	3758	3354	0.01
11	B	3561	3178	3.85
12	B	1777	1586	26.80
13	B	1395	1245	121.24
14	B	1129	1008	23.63
15	B	730	651	261.65
16	B	567	506	144.48
17	B	502	448	11.68
18	B	339	302	0.48

Unscaled Zero Point Vibrational Energy (zpe) 14234.5 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 12702.8 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/STO-3G

A	B	C
0.33233	0.32143	0.16638

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.178
O2	0.000	0.000	1.429
N3	0.000	1.208	-0.664
N4	0.000	-1.208	-0.664
H5	0.383	2.011	-0.103
H6	0.629	1.070	-1.498
H7	-0.383	-2.011	-0.103
H8	-0.629	-1.070	-1.498

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2510	1.4732	1.4732	2.0670	2.0857	2.0670	2.0857
O2	1.2510		2.4174	2.4174	2.5578	3.1793	2.5578	3.1793
N3	1.4732	2.4174		2.4166	1.0521	1.0529	3.2907	2.5064
N4	1.4732	2.4174	2.4166		3.2907	2.5064	1.0521	1.0529
H5	2.0670	2.5578	1.0521	3.2907		1.6998	4.0954	3.5308
H6	2.0857	3.1793	1.0529	2.5064	1.6998		3.5308	2.4831
H7	2.0670	2.5578	3.2907	1.0521	4.0954	3.5308		1.6998
H8	2.0857	3.1793	2.5064	1.0529	3.5308	2.4831	1.6998

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	108.726	C1	N3	H6	110.197
C1	N4	H7	108.726	C1	N4	H8	110.197
O2	C1	N3	124.897	O2	C1	N4	124.897
N3	C1	N4	110.205	H5	N3	H6	107.704
H7	N4	H8	107.704

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.261
2	O	-0.231
3	N	-0.380
4	N	-0.380
5	H	0.184
6	H	0.182
7	H	0.184
8	H	0.182

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	-1.796	1.796
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.158	4.360	0.000
y	4.360	-18.612	0.000
z	0.000	0.000	-23.039

Traceless
	x	y	z
x	-0.332	4.360	0.000
y	4.360	3.486	0.000
z	0.000	0.000	-3.154

Polar
3z²-r²	-6.308
x²-y²	-2.545
xy	4.360
xz	0.000
yz	0.000

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

	x	y	z
x	0.862	0.354	0.000
y	0.354	3.189	0.000
z	0.000	0.000	3.343

<r²> (average value of r²) Å²

<r²>	72.208
(<r²>)^1/2	8.498

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-222.227954
Energy at 298.15K	-222.233463
HF Energy	-222.227954
Nuclear repulsion energy	118.313135

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3770	3365	0.70
2	A'	3569	3185	2.29
3	A'	1895	1691	89.19
4	A'	1792	1599	14.43
5	A'	1260	1125	2.45
6	A'	934	833	26.25
7	A'	707	631	161.09
8	A'	589	525	62.57
9	A'	458	409	7.69
10	A'	373	333	65.83
11	A"	3766	3361	0.19
12	A"	3561	3178	3.78
13	A"	1763	1573	13.67
14	A"	1391	1241	114.31
15	A"	1103	984	20.86
16	A"	600	535	267.87
17	A"	492	439	16.93
18	A"	213	190	0.08

Unscaled Zero Point Vibrational Energy (zpe) 14117.0 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 12598.0 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/STO-3G

A	B	C
0.33616	0.31769	0.16595

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.172	0.000
O2	0.071	1.422	0.000
N3	0.071	-0.657	1.214
N4	0.071	-0.657	-1.214
H5	-0.256	-0.090	2.036
H6	-0.534	-1.515	1.145
H7	-0.256	-0.090	-2.036
H8	-0.534	-1.515	-1.145

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2522	1.4711	1.4711	2.0695	2.1078	2.0695	2.1078
O2	1.2522		2.4073	2.4073	2.5576	3.2095	2.5576	3.2095
N3	1.4711	2.4073		2.4272	1.0512	1.0519	3.3152	2.5815
N4	1.4711	2.4073	2.4272		3.3152	2.5815	1.0512	1.0519
H5	2.0695	2.5576	1.0512	3.3152		1.7031	4.0728	3.4967
H6	2.1078	3.2095	1.0519	2.5815	1.7031		3.4967	2.2898
H7	2.0695	2.5576	3.3152	1.0512	4.0728	3.4967		1.7031
H8	2.1078	3.2095	2.5815	1.0519	3.4967	2.2898	1.7031

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	109.133	C1	N3	H6	112.261
C1	N4	H7	109.133	C1	N4	H8	112.261
O2	C1	N3	124.051	O2	C1	N4	124.051
N3	C1	N4	111.172	H5	N3	H6	108.155
H7	N4	H8	108.155

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.260
2	O	-0.234
3	N	-0.371
4	N	-0.371
5	H	0.185
6	H	0.173
7	H	0.185
8	H	0.173

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-2.837	-1.867	0.000	3.396
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.817	2.697	0.000
y	2.697	-22.918	0.000
z	0.000	0.000	-17.846

Traceless
	x	y	z
x	-1.436	2.697	0.000
y	2.697	-3.086	0.000
z	0.000	0.000	4.522

Polar
3z²-r²	9.044
x²-y²	1.101
xy	2.697
xz	0.000
yz	0.000

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

	x	y	z
x	0.772	0.377	0.000
y	0.377	3.366	0.000
z	0.000	0.000	3.303

<r²> (average value of r²) Å²

<r²>	72.379
(<r²>)^1/2	8.508

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-222.221126
Energy at 298.15K
HF Energy	-222.221126
Nuclear repulsion energy	119.357219

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3938	3514	5.29
2	A₁	3716	3316	7.55
3	A₁	1898	1694	151.12
4	A₁	1717	1532	2.20
5	A₁	1136	1014	2.08
6	A₁	952	850	3.37
7	A₁	449	401	2.89
8	A₂	354	316	0.00
9	A₂	540i	482i	0.00
10	B₁	659	588	6.70
11	B₁	490	438	9.27
12	B₁	473i	422i	561.37
13	B₂	3935	3512	9.56
14	B₂	3708	3309	35.34
15	B₂	1699	1516	73.15
16	B₂	1396	1246	241.67
17	B₂	987	881	6.70
18	B₂	506	452	5.22

Unscaled Zero Point Vibrational Energy (zpe) 13263.8 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 11836.6 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/STO-3G

A	B	C
0.33886	0.32965	0.16710

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.176
O2	0.000	1.431
N3	1.186	-0.632
N4	-1.186	-0.632
H5	2.108	-0.164
H6	1.174	-1.666
H7	-2.108	-0.164
H8	-1.174	-1.666

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2549	1.4353	1.4353	2.1349	2.1850	2.1349	2.1850
O2	1.2549		2.3797	2.3797	2.6430	3.3127	2.6430	3.3127
N3	1.4353	2.3797		2.3724	1.0337	1.0347	3.3270	2.5771
N4	1.4353	2.3797	2.3724		3.3270	2.5771	1.0337	1.0347
H5	2.1349	2.6430	1.0337	3.3270		1.7693	4.2154	3.6096
H6	2.1850	3.3127	1.0347	2.5771	1.7693		3.6096	2.3482
H7	2.1349	2.6430	3.3270	1.0337	4.2154	3.6096		1.7693
H8	2.1850	3.3127	2.5771	1.0347	3.6096	2.3482	1.7693

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	118.795	C1	N3	H6	123.597
C1	N4	H7	118.795	C1	N4	H8	123.597
O2	C1	N3	124.266	O2	C1	N4	124.266
N3	C1	N4	111.469	H5	N3	H6	117.609
H7	N4	H8	117.609

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.288
2	O	-0.260
3	N	-0.402
4	N	-0.402
5	H	0.200
6	H	0.188
7	H	0.200
8	H	0.188

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	-3.082	3.082
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.762	0.000	0.000
y	0.000	-15.539	0.000
z	0.000	0.000	-21.001

Traceless
	x	y	z
x	-4.492	0.000	0.000
y	0.000	6.343	0.000
z	0.000	0.000	-1.851

Polar
3z²-r²	-3.701
x²-y²	-7.223
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	0.425	0.000	0.000
y	0.000	3.240	0.000
z	0.000	0.000	3.429

<r²> (average value of r²) Å²

<r²>	71.456
(<r²>)^1/2	8.453

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: B3LYP/STO-3G

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

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All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: B3LYP/STO-3G

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)