CCCBDB calculation results Page

using model chemistry: B3PW91/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 B3PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-225.225999
Energy at 298.15K	-225.232093
HF Energy	-225.225999
Nuclear repulsion energy	123.546671

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 B3PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3708	3576	38.63
2	A	3586	3459	3.38
3	A	1796	1733	441.48
4	A	1610	1553	0.07
5	A	1167	1126	4.05
6	A	962	928	9.51
7	A	532	513	50.96
8	A	470	454	3.46
9	A	367	354	71.75
10	B	3708	3576	32.92
11	B	3581	3454	45.77
12	B	1616	1558	209.15
13	B	1417	1367	191.63
14	B	1040	1003	22.06
15	B	773	745	42.65
16	B	574	554	70.42
17	B	531	512	129.55
18	B	425	410	184.19

Unscaled Zero Point Vibrational Energy (zpe) 13930.4 cm^-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 13437.3 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 B3PW91/aug-cc-pVDZ

A	B	C
0.37253	0.34491	0.18057

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

Geometric Data calculated at B3PW91/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.140
O2	0.000	0.000	1.362
N3	0.000	1.162	-0.611
N4	0.000	-1.162	-0.611
H5	0.205	1.989	-0.067
H6	0.427	1.139	-1.527
H7	-0.205	-1.989	-0.067
H8	-0.427	-1.139	-1.527

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2213	1.3837	1.3837	2.0103	2.0634	2.0103	2.0634
O2	1.2213		2.2891	2.2891	2.4575	3.1337	2.4575	3.1337
N3	1.3837	2.2891		2.3246	1.0104	1.0107	3.2044	2.5134
N4	1.3837	2.2891	2.3246		3.2044	2.5134	1.0104	1.0107
H5	2.0103	2.4575	1.0104	3.2044		1.7034	3.9991	3.5091
H6	2.0634	3.1337	1.0107	2.5134	1.7034		3.5091	2.4326
H7	2.0103	2.4575	3.2044	1.0104	3.9991	3.5091		1.7034
H8	2.0634	3.1337	2.5134	1.0107	3.5091	2.4326	1.7034

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.294	C1	N3	H6	118.190
C1	N4	H7	113.294	C1	N4	H8	118.190
O2	C1	N3	122.860	O2	C1	N4	122.860
N3	C1	N4	114.279	H5	N3	H6	114.869
H7	N4	H8	114.869

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.815
2	O	-0.514
3	N	-0.056
4	N	-0.056
5	H	-0.018
6	H	-0.076
7	H	-0.018
8	H	-0.076

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	-3.815	3.815
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.306	3.113	0.000
y	3.113	-17.922	0.000
z	0.000	0.000	-25.490

Traceless
	x	y	z
x	-3.600	3.113	0.000
y	3.113	7.476	0.000
z	0.000	0.000	-3.876

Polar
3z²-r²	-7.753
x²-y²	-7.384
xy	3.113
xz	0.000
yz	0.000

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

	x	y	z
x	3.948	0.091	0.000
y	0.091	6.009	0.000
z	0.000	0.000	6.085

<r²> (average value of r²) Å²

<r²>	69.012
(<r²>)^1/2	8.307

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at B3PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-225.225999
Energy at 298.15K	-225.232093
HF Energy	-225.225999
Nuclear repulsion energy	123.546671

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 B3PW91/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B3PW91/aug-cc-pVDZ

A	B	C
0.37253	0.34491	0.18057

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

Geometric Data calculated at B3PW91/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 B3PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-225.224574
Energy at 298.15K
HF Energy	-225.224574
Nuclear repulsion energy	123.708715

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 B3PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3772	3639	52.47
2	A₁	3633	3505	6.06
3	A₁	1780	1717	497.66
4	A₁	1612	1555	0.20
5	A₁	1134	1094	0.87
6	A₁	977	942	9.20
7	A₁	471	455	3.44
8	A₂	384	370	0.00
9	A₂	324i	312i	0.00
10	B₁	771	744	3.81
11	B₁	569	549	8.80
12	B₁	209i	201i	419.23
13	B₂	3770	3637	44.39
14	B₂	3625	3497	67.13
15	B₂	1615	1558	295.88
16	B₂	1425	1375	189.36
17	B₂	982	947	12.60
18	B₂	558	538	14.33

Unscaled Zero Point Vibrational Energy (zpe) 13272.8 cm^-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 12802.9 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 B3PW91/aug-cc-pVDZ

A	B	C
0.37547	0.34568	0.17998

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

Geometric Data calculated at B3PW91/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.138
O2	0.000	1.362
N3	1.160	-0.597
N4	-1.160	-0.597
H5	2.026	-0.084
H6	1.186	-1.603
H7	-2.026	-0.084
H8	-1.186	-1.603

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2242	1.3729	1.3729	2.0379	2.1063	2.0379	2.1063
O2	1.2242		2.2766	2.2766	2.4893	3.1933	2.4893	3.1933
N3	1.3729	2.2766		2.3193	1.0062	1.0062	3.2263	2.5521
N4	1.3729	2.2766	2.3193		3.2263	2.5521	1.0062	1.0062
H5	2.0379	2.4893	1.0062	3.2263		1.7349	4.0514	3.5523
H6	2.1063	3.1933	1.0062	2.5521	1.7349		3.5523	2.3718
H7	2.0379	2.4893	3.2263	1.0062	4.0514	3.5523		1.7349
H8	2.1063	3.1933	2.5521	1.0062	3.5523	2.3718	1.7349

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.028	C1	N3	H6	123.861
C1	N4	H7	117.028	C1	N4	H8	123.861
O2	C1	N3	122.366	O2	C1	N4	122.366
N3	C1	N4	115.268	H5	N3	H6	119.111
H7	N4	H8	119.111

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.926
2	O	-0.539
3	N	-0.034
4	N	-0.034
5	H	-0.054
6	H	-0.105
7	H	-0.054
8	H	-0.105

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	-4.384	4.384
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.281	0.000	0.000
y	0.000	-16.747	0.000
z	0.000	0.000	-24.543

Traceless
	x	y	z
x	-5.636	0.000	0.000
y	0.000	8.666	0.000
z	0.000	0.000	-3.029

Polar
3z²-r²	-6.059
x²-y²	-9.535
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	3.937	0.000	0.000
y	0.000	6.047	0.000
z	0.000	0.000	6.094

<r²> (average value of r²) Å²

<r²>	69.014
(<r²>)^1/2	8.307

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)