CCCBDB calculation results Page

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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

State

Conformation

minimum conformation

conformer description

state description

yes

¹A^'

C2V

¹A₁

Conformer 1 (C2)

Jump to S1C2 S1C3

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-225.370400
Energy at 298.15K	-225.376506
HF Energy	-225.370400
Nuclear repulsion energy	123.797414

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-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B3LYP/aug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-225.369327
Energy at 298.15K	-225.374694
HF Energy	-225.369327
Nuclear repulsion energy	123.868571

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3718	3597	43.73
2	A'	3600	3483	5.72
3	A'	1766	1709	483.22
4	A'	1636	1583	6.37
5	A'	1165	1127	3.87
6	A'	958	927	12.74
7	A'	772	747	13.70
8	A'	548	530	19.50
9	A'	479	464	6.56
10	A'	321	311	368.35
11	A"	3716	3595	39.45
12	A"	3591	3474	53.82
13	A"	1622	1569	203.57
14	A"	1409	1363	232.06
15	A"	1007	974	24.83
16	A"	571	553	18.36
17	A"	390	378	29.24
18	A"	27	26	37.35

Unscaled Zero Point Vibrational Energy (zpe) 13648.0 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 13204.5 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-pVTZ

A	B	C
0.37701	0.34499	0.18069

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.139	0.000
O2	0.029	1.357	0.000
N3	0.029	-0.599	1.162
N4	0.029	-0.599	-1.162
H5	-0.130	-0.078	2.006
H6	-0.214	-1.573	1.173
H7	-0.130	-0.078	-2.006
H8	-0.214	-1.573	-1.173

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2177	1.3772	1.3772	2.0224	2.0876	2.0224	2.0876
O2	1.2177		2.2753	2.2753	2.4716	3.1656	2.4716	3.1656
N3	1.3772	2.2753		2.3246	1.0043	1.0041	3.2148	2.5424
N4	1.3772	2.2753	2.3246		3.2148	2.5424	1.0043	1.0041
H5	2.0224	2.4716	1.0043	3.2148		1.7132	4.0120	3.5143
H6	2.0876	3.1656	1.0041	2.5424	1.7132		3.5143	2.3468
H7	2.0224	2.4716	3.2148	1.0043	4.0120	3.5143		1.7132
H8	2.0876	3.1656	2.5424	1.0041	3.5143	2.3468	1.7132

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.356	C1	N3	H6	121.698
C1	N4	H7	115.356	C1	N4	H8	121.698
O2	C1	N3	122.397	O2	C1	N4	122.397
N3	C1	N4	115.117	H5	N3	H6	117.085
H7	N4	H8	117.085

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.495
2	O	-0.548
3	N	-0.145
4	N	-0.145
5	H	0.103
6	H	0.069
7	H	0.103
8	H	0.069

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

	x	y	z	Total
	-1.236	-4.150	0.000	4.330
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.077	1.302	0.000
y	1.302	-25.121	0.000
z	0.000	0.000	-17.579

Traceless
	x	y	z
x	-4.727	1.302	0.000
y	1.302	-3.293	0.000
z	0.000	0.000	8.020

Polar
3z²-r²	16.040
x²-y²	-0.957
xy	1.302
xz	0.000
yz	0.000

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

	x	y	z
x	4.019	0.048	0.000
y	0.048	6.173	0.000
z	0.000	0.000	6.179

<r²> (average value of r²) Å²

<r²>	69.012
(<r²>)^1/2	8.307

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-225.369075
Energy at 298.15K
HF Energy	-225.369075
Nuclear repulsion energy	123.969970

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3746	3625	52.46
2	A₁	3619	3502	5.71
3	A₁	1761	1704	508.61
4	A₁	1627	1574	0.00
5	A₁	1144	1107	1.51
6	A₁	964	933	12.02
7	A₁	479	464	3.43
8	A₂	375	363	0.00
9	A₂	339i	328i	0.00
10	B₁	774	748	5.14
11	B₁	566	548	7.51
12	B₁	226i	219i	418.45
13	B₂	3744	3622	44.79
14	B₂	3610	3493	66.62
15	B₂	1618	1566	240.51
16	B₂	1412	1366	245.11
17	B₂	987	954	19.51
18	B₂	566	548	13.20

Unscaled Zero Point Vibrational Energy (zpe) 13213.3 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 12783.9 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-pVTZ

A	B	C
0.37749	0.34631	0.18061

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.140
O2	0.000	1.358
N3	1.159	-0.596
N4	-1.159	-0.596
H5	2.023	-0.087
H6	1.184	-1.597
H7	-2.023	-0.087
H8	-1.184	-1.597

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2188	1.3723	1.3723	2.0354	2.1020	2.0354	2.1020
O2	1.2188		2.2717	2.2717	2.4862	3.1840	2.4862	3.1840
N3	1.3723	2.2717		2.3176	1.0025	1.0022	3.2219	2.5477
N4	1.3723	2.2717	2.3176		3.2219	2.5477	1.0025	1.0022
H5	2.0354	2.4862	1.0025	3.2219		1.7277	4.0455	3.5443
H6	2.1020	3.1840	1.0022	2.5477	1.7277		3.5443	2.3673
H7	2.0354	2.4862	3.2219	1.0025	4.0455	3.5443		1.7277
H8	2.1020	3.1840	2.5477	1.0022	3.5443	2.3673	1.7277

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.129	C1	N3	H6	123.814
C1	N4	H7	117.129	C1	N4	H8	123.814
O2	C1	N3	122.394	O2	C1	N4	122.394
N3	C1	N4	115.213	H5	N3	H6	119.056
H7	N4	H8	119.056

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.502
2	O	-0.541
3	N	-0.131
4	N	-0.131
5	H	0.086
6	H	0.064
7	H	0.086
8	H	0.064

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	-4.354	4.354
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.356	0.000	0.000
y	0.000	-17.101	0.000
z	0.000	0.000	-24.829

Traceless
	x	y	z
x	-5.391	0.000	0.000
y	0.000	8.491	0.000
z	0.000	0.000	-3.100

Polar
3z²-r²	-6.201
x²-y²	-9.255
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	4.018	0.000	0.000
y	0.000	6.192	0.000
z	0.000	0.000	6.184

<r²> (average value of r²) Å²

<r²>	68.965
(<r²>)^1/2	8.305

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All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)