CCCBDB calculation results Page

using model chemistry: B2PLYP/6-31G*

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 B2PLYP/6-31G*

	hartrees
Energy at 0K	-225.037523
Energy at 298.15K	-225.043773
HF Energy	-224.830390
Nuclear repulsion energy	123.304545

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3701	3513	28.15
2	A	3589	3406	2.47
3	A	1845	1751	339.89
4	A	1675	1590	0.25
5	A	1208	1146	3.59
6	A	962	913	5.89
7	A	654	621	111.00
8	A	475	451	3.13
9	A	401	381	73.65
10	B	3701	3513	27.74
11	B	3585	3403	42.19
12	B	1680	1594	184.71
13	B	1443	1370	198.64
14	B	1080	1025	24.03
15	B	796	756	157.34
16	B	596	566	269.59
17	B	561	532	63.06
18	B	459	436	53.16

Unscaled Zero Point Vibrational Energy (zpe) 14204.3 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 13482.8 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 B2PLYP/6-31G*

A	B	C
0.36836	0.34510	0.18010

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.148
O2	0.000	0.000	1.369
N3	0.000	1.161	-0.617
N4	0.000	-1.161	-0.617
H5	0.205	1.989	-0.077
H6	0.448	1.133	-1.523
H7	-0.205	-1.989	-0.077
H8	-0.448	-1.133	-1.523

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2206	1.3900	1.3900	2.0119	2.0676	2.0119	2.0676
O2	1.2206		2.2998	2.2998	2.4669	3.1373	2.4669	3.1373
N3	1.3900	2.2998		2.3212	1.0100	1.0108	3.2020	2.5061
N4	1.3900	2.2998	2.3212		3.2020	2.5061	1.0100	1.0108
H5	2.0119	2.4669	1.0100	3.2020		1.6979	3.9986	3.5017
H6	2.0676	3.1373	1.0108	2.5061	1.6979		3.5017	2.4363
H7	2.0119	2.4669	3.2020	1.0100	3.9986	3.5017		1.6979
H8	2.0676	3.1373	2.5061	1.0108	3.5017	2.4363	1.6979

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.964	C1	N3	H6	118.040
C1	N4	H7	112.964	C1	N4	H8	118.040
O2	C1	N3	123.389	O2	C1	N4	123.389
N3	C1	N4	113.222	H5	N3	H6	114.327
H7	N4	H8	114.327

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.665
2	O	-0.496
3	N	-0.774
4	N	-0.774
5	H	0.351
6	H	0.338
7	H	0.351
8	H	0.338

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	-3.435	3.435
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.342	3.730	0.000
y	3.730	-17.872	0.000
z	0.000	0.000	-24.879

Traceless
	x	y	z
x	-2.967	3.730	0.000
y	3.730	6.738	0.000
z	0.000	0.000	-3.772

Polar
3z²-r²	-7.544
x²-y²	-6.470
xy	3.730
xz	0.000
yz	0.000

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

	x	y	z
x	2.066	0.185	0.000
y	0.185	4.561	0.000
z	0.000	0.000	4.792

<r²> (average value of r²) Å²

<r²>	68.774
(<r²>)^1/2	8.293

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-225.037523
Energy at 298.15K	-225.043773
HF Energy	-224.830390
Nuclear repulsion energy	123.304545

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 B2PLYP/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-31G*

A	B	C
0.36836	0.34510	0.18010

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C₂

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-225.033876
Energy at 298.15K
HF Energy	-224.827658
Nuclear repulsion energy	123.546081

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3783	3591	47.19
2	A₁	3655	3470	7.79
3	A₁	1831	1738	411.68
4	A₁	1664	1579	1.41
5	A₁	1163	1103	0.22
6	A₁	983	934	7.68
7	A₁	481	457	3.01
8	A₂	373	354	0.00
9	A₂	467i	443i	0.00
10	B₁	766	727	12.72
11	B₁	577	548	11.78
12	B₁	358i	340i	591.05
13	B₂	3781	3589	47.13
14	B₂	3646	3461	66.42
15	B₂	1659	1575	280.68
16	B₂	1454	1380	219.01
17	B₂	1003	952	11.62
18	B₂	561	533	14.69

Unscaled Zero Point Vibrational Energy (zpe) 13277.5 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 12603.0 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 B2PLYP/6-31G*

A	B	C
0.37241	0.34630	0.17944

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.142
O2	0.000	1.368
N3	1.158	-0.600
N4	-1.158	-0.600
H5	2.025	-0.090
H6	1.186	-1.606
H7	-2.025	-0.090
H8	-1.186	-1.606

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2253	1.3758	1.3758	2.0385	2.1122	2.0385	2.1122
O2	1.2253		2.2833	2.2833	2.4954	3.2009	2.4954	3.2009
N3	1.3758	2.2833		2.3167	1.0057	1.0058	3.2241	2.5509
N4	1.3758	2.2833	2.3167		3.2241	2.5509	1.0057	1.0058
H5	2.0385	2.4954	1.0057	3.2241		1.7321	4.0505	3.5508
H6	2.1122	3.2009	1.0058	2.5509	1.7321		3.5508	2.3720
H7	2.0385	2.4954	3.2241	1.0057	4.0505	3.5508		1.7321
H8	2.1122	3.2009	2.5509	1.0058	3.5508	2.3720	1.7321

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.886	C1	N3	H6	124.233
C1	N4	H7	116.886	C1	N4	H8	124.233
O2	C1	N3	122.656	O2	C1	N4	122.656
N3	C1	N4	114.687	H5	N3	H6	118.881
H7	N4	H8	118.881

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.740
2	O	-0.527
3	N	-0.805
4	N	-0.805
5	H	0.361
6	H	0.338
7	H	0.361
8	H	0.338

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	-4.278	4.278
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.539	0.000	0.000
y	0.000	-16.198	0.000
z	0.000	0.000	-23.436

Traceless
	x	y	z
x	-5.722	0.000	0.000
y	0.000	8.290	0.000
z	0.000	0.000	-2.568

Polar
3z²-r²	-5.135
x²-y²	-9.342
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	1.799	0.000	0.000
y	0.000	4.569	0.000
z	0.000	0.000	4.777

<r²> (average value of r²) Å²

<r²>	68.666
(<r²>)^1/2	8.286

	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: B2PLYP/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)