CCCBDB calculation results Page

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	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 BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-225.250916
Energy at 298.15K	-225.256879
HF Energy	-225.250916
Nuclear repulsion energy	122.096359

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 BLYP/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3573	3566	23.33
2	A	3454	3448	1.28
3	A	1697	1694	391.49
4	A	1568	1565	3.81
5	A	1130	1128	5.35
6	A	909	907	9.14
7	A	510	509	49.27
8	A	458	457	2.82
9	A	351	350	63.56
10	B	3572	3566	33.27
11	B	3448	3442	26.71
12	B	1567	1564	153.23
13	B	1346	1343	207.26
14	B	998	996	34.02
15	B	726	725	31.07
16	B	555	554	78.00
17	B	514	513	109.00
18	B	408	407	183.02

Unscaled Zero Point Vibrational Energy (zpe) 13392.0 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 13366.6 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 BLYP/aug-cc-pVDZ

A	B	C
0.36341	0.33676	0.17620

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.143
O2	0.000	0.000	1.379
N3	0.000	1.176	-0.618
N4	0.000	-1.176	-0.618
H5	0.210	2.010	-0.072
H6	0.426	1.156	-1.544
H7	-0.210	-2.010	-0.072
H8	-0.426	-1.156	-1.544

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2362	1.4011	1.4011	2.0324	2.0893	2.0324	2.0893
O2	1.2362		2.3178	2.3178	2.4876	3.1724	2.4876	3.1724
N3	1.4011	2.3178		2.3530	1.0188	1.0197	3.2400	2.5459
N4	1.4011	2.3178	2.3530		3.2400	2.5459	1.0188	1.0197
H5	2.0324	2.4876	1.0188	3.2400		1.7160	4.0421	3.5498
H6	2.0893	3.1724	1.0197	2.5459	1.7160		3.5498	2.4648
H7	2.0324	2.4876	3.2400	1.0188	4.0421	3.5498		1.7160
H8	2.0893	3.1724	2.5459	1.0197	3.5498	2.4648	1.7160

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.313	C1	N3	H6	118.472
C1	N4	H7	113.313	C1	N4	H8	118.472
O2	C1	N3	122.891	O2	C1	N4	122.891
N3	C1	N4	114.219	H5	N3	H6	114.663
H7	N4	H8	114.663

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.617
2	O	-0.445
3	N	0.152
4	N	0.152
5	H	-0.087
6	H	-0.150
7	H	-0.087
8	H	-0.150

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	-3.747	3.747
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.839	3.084	0.000
y	3.084	-18.579	0.000
z	0.000	0.000	-26.084

Traceless
	x	y	z
x	-3.507	3.084	0.000
y	3.084	7.382	0.000
z	0.000	0.000	-3.875

Polar
3z²-r²	-7.750
x²-y²	-7.260
xy	3.084
xz	0.000
yz	0.000

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

	x	y	z
x	4.263	0.120	0.000
y	0.120	6.678	0.000
z	0.000	0.000	6.638

<r²> (average value of r²) Å²

<r²>	70.724
(<r²>)^1/2	8.410

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-225.250916
Energy at 298.15K	-225.256879
HF Energy	-225.250916
Nuclear repulsion energy	122.096359

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 BLYP/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at BLYP/aug-cc-pVDZ

A	B	C
0.36341	0.33676	0.17620

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C₂

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-225.249485
Energy at 298.15K
HF Energy	-225.249485
Nuclear repulsion energy	122.272004

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 BLYP/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3639	3632	32.46
2	A₁	3503	3496	2.69
3	A₁	1684	1681	443.89
4	A₁	1570	1567	3.30
5	A₁	1097	1095	1.42
6	A₁	926	924	9.86
7	A₁	459	458	3.46
8	A₂	363	363	0.00
9	A₂	315i	315i	0.00
10	B₁	729	727	1.05
11	B₁	553	552	9.03
12	B₁	212i	212i	393.29
13	B₂	3636	3629	49.64
14	B₂	3492	3485	41.38
15	B₂	1564	1561	218.31
16	B₂	1356	1353	230.75
17	B₂	944	942	22.46
18	B₂	539	538	11.87

Unscaled Zero Point Vibrational Energy (zpe) 12761.4 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 12737.2 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 BLYP/aug-cc-pVDZ

A	B	C
0.36629	0.33763	0.17569

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.141
O2	0.000	1.380
N3	1.173	-0.604
N4	-1.173	-0.604
H5	2.048	-0.090
H6	1.202	-1.619
H7	-2.048	-0.090
H8	-1.202	-1.619

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2390	1.3900	1.3900	2.0605	2.1313	2.0605	2.1313
O2	1.2390		2.3051	2.3051	2.5202	3.2308	2.5202	3.2308
N3	1.3900	2.3051		2.3469	1.0144	1.0151	3.2619	2.5835
N4	1.3900	2.3051	2.3469		3.2619	2.5835	1.0144	1.0151
H5	2.0605	2.5202	1.0144	3.2619		1.7474	4.0951	3.5918
H6	2.1313	3.2308	1.0151	2.5835	1.7474		3.5918	2.4048
H7	2.0605	2.5202	3.2619	1.0144	4.0951	3.5918		1.7474
H8	2.1313	3.2308	2.5835	1.0151	3.5918	2.4048	1.7474

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.094	C1	N3	H6	124.047
C1	N4	H7	117.094	C1	N4	H8	124.047
O2	C1	N3	122.413	O2	C1	N4	122.413
N3	C1	N4	115.174	H5	N3	H6	118.859
H7	N4	H8	118.859

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.730
2	O	-0.472
3	N	0.176
4	N	0.176
5	H	-0.125
6	H	-0.180
7	H	-0.125
8	H	-0.180

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	-4.289	4.289
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.788	0.000	0.000
y	0.000	-17.429	0.000
z	0.000	0.000	-25.184

Traceless
	x	y	z
x	-5.482	0.000	0.000
y	0.000	8.557	0.000
z	0.000	0.000	-3.075

Polar
3z²-r²	-6.150
x²-y²	-9.359
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	4.255	0.000	0.000
y	0.000	6.719	0.000
z	0.000	0.000	6.666

<r²> (average value of r²) Å²

<r²>	70.722
(<r²>)^1/2	8.410

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All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)