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/aug-cc-pVDZ

	hartrees
Energy at 0K	-225.312023
Energy at 298.15K	-225.318090
HF Energy	-225.312023
Nuclear repulsion energy	123.280609

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3686	3577	38.21
2	A	3567	3462	3.48
3	A	1774	1721	445.24
4	A	1615	1567	0.66
5	A	1167	1133	4.95
6	A	952	924	10.08
7	A	519	504	47.33
8	A	473	459	2.77
9	A	359	349	71.02
10	B	3686	3577	33.97
11	B	3562	3456	46.06
12	B	1617	1569	191.16
13	B	1405	1363	207.83
14	B	1037	1006	26.49
15	B	766	743	40.54
16	B	573	556	58.83
17	B	528	512	129.55
18	B	421	408	199.13

Unscaled Zero Point Vibrational Energy (zpe) 13852.5 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 13442.5 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/aug-cc-pVDZ

A	B	C
0.37127	0.34295	0.17965

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

Geometric Data calculated at B3LYP/aug-cc-pVDZ

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	1.364
N3	-0.116	1.160	-0.611
N4	0.116	-1.160	-0.611
H5	0.000	2.006	-0.070
H6	0.298	1.181	-1.533
H7	0.000	-2.006	-0.070
H8	-0.298	-1.181	-1.533

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2233	1.3871	1.3871	2.0173	2.0703	2.0173	2.0703
O2	1.2233		2.2935	2.2935	2.4663	3.1431	2.4663	3.1431
N3	1.3871	2.2935		2.3313	1.0110	1.0113	3.2140	2.5224
N4	1.3871	2.2935	2.3313		3.2140	2.5224	1.0110	1.0113
H5	2.0173	2.4663	1.0110	3.2140		1.7061	4.0124	3.5194
H6	2.0703	3.1431	1.0113	2.5224	1.7061		3.5194	2.4358
H7	2.0173	2.4663	3.2140	1.0110	4.0124	3.5194		1.7061
H8	2.0703	3.1431	2.5224	1.0113	3.5194	2.4358	1.7061

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.603	C1	N3	H6	118.512
C1	N4	H7	113.603	C1	N4	H8	118.512
O2	C1	N3	122.825	O2	C1	N4	122.825
N3	C1	N4	114.351	H5	N3	H6	115.045
H7	N4	H8	115.045

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.711
2	O	-0.487
3	N	0.081
4	N	0.081
5	H	-0.066
6	H	-0.128
7	H	-0.066
8	H	-0.128

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	-3.848	3.848
CHELPG	0.000	0.000	0.000	0.000
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.128	2.250	0.000
y	2.250	-17.661	0.000
z	0.000	0.000	-25.811

Traceless
	x	y	z
x	-4.392	2.250	0.000
y	2.250	8.308	0.000
z	0.000	0.000	-3.917

Polar
3z²-r²	-7.834
x²-y²	-8.467
xy	2.250
xz	0.000
yz	0.000

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

	x	y	z
x	4.018	-0.119	0.000
y	-0.119	6.112	0.000
z	0.000	0.000	6.184

<r²> (average value of r²) Å²

<r²>	69.475
(<r²>)^1/2	8.335

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at B3LYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-225.310916
Energy at 298.15K
HF Energy	-225.310916
Nuclear repulsion energy	123.362673

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3724	3613	43.95
2	A'	3595	3489	5.87
3	A'	1762	1710	478.67
4	A'	1620	1572	5.77
5	A'	1152	1118	3.39
6	A'	961	933	10.95
7	A'	762	740	10.41
8	A'	547	530	19.40
9	A'	475	460	5.74
10	A'	272	264	377.22
11	A"	3722	3611	40.93
12	A"	3586	3480	54.99
13	A"	1613	1565	231.28
14	A"	1410	1368	210.25
15	A"	999	970	20.30
16	A"	565	548	18.06
17	A"	385	374	21.82
18	A"	136i	132i	35.78

Unscaled Zero Point Vibrational Energy (zpe) 13505.7 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 13106.0 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/aug-cc-pVDZ

A	B	C
0.37373	0.34266	0.17923

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

Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.138	0.000
O2	0.028	1.363	0.000
N3	0.028	-0.601	1.166
N4	0.028	-0.601	-1.166
H5	-0.120	-0.078	2.016
H6	-0.201	-1.583	1.181
H7	-0.120	-0.078	-2.016
H8	-0.201	-1.583	-1.181

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2254	1.3808	1.3808	2.0311	2.0977	2.0311	2.0977
O2	1.2254		2.2845	2.2845	2.4824	3.1828	2.4824	3.1828
N3	1.3808	2.2845		2.3319	1.0087	1.0087	3.2277	2.5541
N4	1.3808	2.2845	2.3319		3.2277	2.5541	1.0087	1.0087
H5	2.0311	2.4824	1.0087	3.2277		1.7234	4.0314	3.5339
H6	2.0977	3.1828	1.0087	2.5541	1.7234		3.5339	2.3611
H7	2.0311	2.4824	3.2277	1.0087	4.0314	3.5339		1.7234
H8	2.0977	3.1828	2.5541	1.0087	3.5339	2.3611	1.7234

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.548	C1	N3	H6	122.006
C1	N4	H7	115.548	C1	N4	H8	122.006
O2	C1	N3	122.350	O2	C1	N4	122.350
N3	C1	N4	115.215	H5	N3	H6	117.363
H7	N4	H8	117.363

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.808
2	O	-0.507
3	N	0.076
4	N	0.076
5	H	-0.085
6	H	-0.141
7	H	-0.085
8	H	-0.141

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

	x	y	z	Total
	-1.162	-4.207	0.000	4.365
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.263	1.235	0.000
y	1.235	-25.184	0.000
z	0.000	0.000	-17.509

Traceless
	x	y	z
x	-4.917	1.235	0.000
y	1.235	-3.298	0.000
z	0.000	0.000	8.214

Polar
3z²-r²	16.429
x²-y²	-1.079
xy	1.235
xz	0.000
yz	0.000

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

	x	y	z
x	4.006	0.048	0.000
y	0.048	6.188	0.000
z	0.000	0.000	6.145

<r²> (average value of r²) Å²

<r²>	69.500
(<r²>)^1/2	8.337

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at B3LYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-225.310764
Energy at 298.15K
HF Energy	-225.310764
Nuclear repulsion energy	123.442606

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3749	3638	51.51
2	A₁	3613	3506	6.10
3	A₁	1759	1707	501.50
4	A₁	1616	1568	0.09
5	A₁	1135	1101	1.43
6	A₁	966	938	10.32
7	A₁	474	460	3.39
8	A₂	383	372	0.00
9	A₂	311i	302i	0.00
10	B₁	766	743	4.19
11	B₁	567	550	8.93
12	B₁	188i	183i	420.60
13	B₂	3746	3636	45.67
14	B₂	3604	3497	66.51
15	B₂	1614	1566	263.88
16	B₂	1413	1371	219.27
17	B₂	982	953	16.39
18	B₂	560	543	13.85

Unscaled Zero Point Vibrational Energy (zpe) 13223.1 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 12831.7 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 B3LYP/aug-cc-pVDZ

A	B	C
0.37397	0.34383	0.17913

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

Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.139
O2	0.000	1.365
N3	1.163	-0.598
N4	-1.163	-0.598
H5	2.031	-0.087
H6	1.188	-1.605
H7	-2.031	-0.087
H8	-1.188	-1.605

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2260	1.3769	1.3769	2.0432	2.1100	2.0432	2.1100
O2	1.2260		2.2818	2.2818	2.4965	3.1987	2.4965	3.1987
N3	1.3769	2.2818		2.3258	1.0071	1.0070	3.2342	2.5573
N4	1.3769	2.2818	2.3258		3.2342	2.5573	1.0071	1.0070
H5	2.0432	2.4965	1.0071	3.2342		1.7360	4.0613	3.5585
H6	2.1100	3.1987	1.0070	2.5573	1.7360		3.5585	2.3759
H7	2.0432	2.4965	3.2342	1.0071	4.0613	3.5585		1.7360
H8	2.1100	3.1987	2.5573	1.0070	3.5585	2.3759	1.7360

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.134	C1	N3	H6	123.797
C1	N4	H7	117.134	C1	N4	H8	123.797
O2	C1	N3	122.371	O2	C1	N4	122.371
N3	C1	N4	115.257	H5	N3	H6	119.069
H7	N4	H8	119.069

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.815
2	O	-0.513
3	N	0.106
4	N	0.106
5	H	-0.102
6	H	-0.155
7	H	-0.102
8	H	-0.155

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	-4.386	4.386
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.511	0.000	0.000
y	0.000	-17.095	0.000
z	0.000	0.000	-24.927

Traceless
	x	y	z
x	-5.500	0.000	0.000
y	0.000	8.624	0.000
z	0.000	0.000	-3.124

Polar
3z²-r²	-6.248
x²-y²	-9.416
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	4.006	0.000	0.000
y	0.000	6.145	0.000
z	0.000	0.000	6.189

<r²> (average value of r²) Å²

<r²>	69.468
(<r²>)^1/2	8.335

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: B3LYP/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)