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 PBE1PBE/6-31G(2df,p)

	hartrees
Energy at 0K	-225.038476
Energy at 298.15K	-225.044665
HF Energy	-225.038476
Nuclear repulsion energy	124.101431

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 PBE1PBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3741	3580	37.19
2	A	3623	3467	3.06
3	A	1863	1783	360.79
4	A	1628	1558	1.00
5	A	1186	1135	2.48
6	A	972	930	6.28
7	A	586	561	74.48
8	A	470	450	2.23
9	A	392	375	64.19
10	B	3741	3580	29.48
11	B	3619	3463	47.43
12	B	1633	1563	201.79
13	B	1436	1374	171.75
14	B	1054	1008	17.30
15	B	799	765	70.73
16	B	582	557	108.73
17	B	542	518	151.41
18	B	450	431	118.75

Unscaled Zero Point Vibrational Energy (zpe) 14157.2 cm^-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 13548.5 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 PBE1PBE/6-31G(2df,p)

A	B	C
0.37451	0.34886	0.18232

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

Geometric Data calculated at PBE1PBE/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.145
O2	0.000	0.000	1.356
N3	0.000	1.156	-0.611
N4	0.000	-1.156	-0.611
H5	0.231	1.971	-0.067
H6	0.450	1.121	-1.512
H7	-0.231	-1.971	-0.067
H8	-0.450	-1.121	-1.512

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2106	1.3818	1.3818	1.9959	2.0503	1.9959	2.0503
O2	1.2106		2.2818	2.2818	2.4417	3.1116	2.4417	3.1116
N3	1.3818	2.2818		2.3126	1.0070	1.0072	3.1830	2.4894
N4	1.3818	2.2818	2.3126		3.1830	2.4894	1.0070	1.0072
H5	1.9959	2.4417	1.0070	3.1830		1.6914	3.9693	3.4800
H6	2.0503	3.1116	1.0072	2.4894	1.6914		3.4800	2.4147
H7	1.9959	2.4417	3.1830	1.0070	3.9693	3.4800		1.6914
H8	2.0503	3.1116	2.4894	1.0072	3.4800	2.4147	1.6914

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.394	C1	N3	H6	117.374
C1	N4	H7	112.394	C1	N4	H8	117.374
O2	C1	N3	123.195	O2	C1	N4	123.195
N3	C1	N4	113.610	H5	N3	H6	114.217
H7	N4	H8	114.217

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.465
2	O	-0.391
3	N	-0.594
4	N	-0.594
5	H	0.283
6	H	0.273
7	H	0.283
8	H	0.273

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	-3.521	3.521
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.112	3.253	0.000
y	3.253	-17.510	0.000
z	0.000	0.000	-24.253

Traceless
	x	y	z
x	-3.231	3.253	0.000
y	3.253	6.673	0.000
z	0.000	0.000	-3.442

Polar
3z²-r²	-6.884
x²-y²	-6.602
xy	3.253
xz	0.000
yz	0.000

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

	x	y	z
x	2.579	0.190	0.000
y	0.190	4.884	0.000
z	0.000	0.000	4.895

<r²> (average value of r²) Å²

<r²>	67.872
(<r²>)^1/2	8.238

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at PBE1PBE/6-31G(2df,p)

	hartrees
Energy at 0K	-225.036820
Energy at 298.15K	-225.042557
HF Energy	-225.036820
Nuclear repulsion energy	124.151892

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 PBE1PBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3772	3610	40.08
2	A'	3648	3491	9.27
3	A'	1852	1773	377.31
4	A'	1638	1568	15.04
5	A'	1181	1130	2.64
6	A'	979	937	8.05
7	A'	788	754	28.39
8	A'	551	528	31.42
9	A'	479	458	23.88
10	A'	406	388	325.96
11	A"	3769	3607	34.41
12	A"	3638	3482	47.06
13	A"	1626	1556	226.67
14	A"	1440	1378	166.57
15	A"	1020	976	14.85
16	A"	572	547	26.94
17	A"	421	403	64.80
18	A"	167	160	44.50

Unscaled Zero Point Vibrational Energy (zpe) 13972.9 cm^-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 13372.1 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 PBE1PBE/6-31G(2df,p)

A	B	C
0.37763	0.34743	0.18188

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

Geometric Data calculated at PBE1PBE/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	0.141	0.000
O2	0.038	1.353	0.000
N3	0.038	-0.602	1.159
N4	0.038	-0.602	-1.159
H5	-0.163	-0.068	1.986
H6	-0.280	-1.555	1.163
H7	-0.163	-0.068	-1.986
H8	-0.280	-1.555	-1.163

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2124	1.3767	1.3767	2.0047	2.0766	2.0047	2.0766
O2	1.2124		2.2725	2.2725	2.4505	3.1480	2.4505	3.1480
N3	1.3767	2.2725		2.3176	1.0051	1.0048	3.1965	2.5295
N4	1.3767	2.2725	2.3176		3.1965	2.5295	1.0051	1.0048
H5	2.0047	2.4505	1.0051	3.1965		1.7042	3.9727	3.4845
H6	2.0766	3.1480	1.0048	2.5295	1.7042		3.4845	2.3252
H7	2.0047	2.4505	3.1965	1.0051	3.9727	3.4845		1.7042
H8	2.0766	3.1480	2.5295	1.0048	3.4845	2.3252	1.7042

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.720	C1	N3	H6	120.569
C1	N4	H7	113.720	C1	N4	H8	120.569
O2	C1	N3	122.610	O2	C1	N4	122.610
N3	C1	N4	114.640	H5	N3	H6	115.969
H7	N4	H8	115.969

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.481
2	O	-0.402
3	N	-0.592
4	N	-0.592
5	H	0.285
6	H	0.268
7	H	0.285
8	H	0.268

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

	x	y	z	Total
	-1.588	-3.815	0.000	4.132
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.693	1.656	0.000
y	1.656	-23.716	0.000
z	0.000	0.000	-16.891

Traceless
	x	y	z
x	-4.390	1.656	0.000
y	1.656	-2.924	0.000
z	0.000	0.000	7.313

Polar
3z²-r²	14.627
x²-y²	-0.977
xy	1.656
xz	0.000
yz	0.000

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

	x	y	z
x	2.499	0.142	0.000
y	0.142	4.919	0.000
z	0.000	0.000	4.919

<r²> (average value of r²) Å²

<r²>	67.913
(<r²>)^1/2	8.241

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at PBE1PBE/6-31G(2df,p)

	hartrees
Energy at 0K	-225.036054
Energy at 298.15K
HF Energy	-225.036054
Nuclear repulsion energy	124.318360

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 PBE1PBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3819	3655	55.32
2	A₁	3683	3524	7.12
3	A₁	1846	1767	408.56
4	A₁	1625	1555	5.03
5	A₁	1150	1100	0.23
6	A₁	987	945	6.85
7	A₁	476	455	3.49
8	A₂	383	366	0.00
9	A₂	406i	389i	0.00
10	B₁	789	755	8.59
11	B₁	577	552	8.68
12	B₁	306i	293i	434.09
13	B₂	3817	3653	43.00
14	B₂	3673	3515	69.90
15	B₂	1624	1554	299.69
16	B₂	1445	1383	166.28
17	B₂	988	946	8.98
18	B₂	562	538	15.28

Unscaled Zero Point Vibrational Energy (zpe) 13364.9 cm^-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 12790.2 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 PBE1PBE/6-31G(2df,p)

A	B	C
0.37830	0.34972	0.18173

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

Geometric Data calculated at PBE1PBE/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.142
O2	0.000	1.356
N3	1.153	-0.596
N4	-1.153	-0.596
H5	2.014	-0.084
H6	1.180	-1.597
H7	-2.014	-0.084
H8	-1.180	-1.597

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2140	1.3686	1.3686	2.0268	2.1013	2.0268	2.1013
O2	1.2140		2.2668	2.2668	2.4760	3.1798	2.4760	3.1798
N3	1.3686	2.2668		2.3056	1.0019	1.0015	3.2081	2.5384
N4	1.3686	2.2668	2.3056		3.2081	2.5384	1.0019	1.0015
H5	2.0268	2.4760	1.0019	3.2081		1.7276	4.0284	3.5341
H6	2.1013	3.1798	1.0015	2.5384	1.7276		3.5341	2.3596
H7	2.0268	2.4760	3.2081	1.0019	4.0284	3.5341		1.7276
H8	2.1013	3.1798	2.5384	1.0015	3.5341	2.3596	1.7276

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.674	C1	N3	H6	124.159
C1	N4	H7	116.674	C1	N4	H8	124.159
O2	C1	N3	122.615	O2	C1	N4	122.615
N3	C1	N4	114.769	H5	N3	H6	119.167
H7	N4	H8	119.167

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.504
2	O	-0.415
3	N	-0.602
4	N	-0.602
5	H	0.287
6	H	0.271
7	H	0.287
8	H	0.271

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	-4.174	4.174
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.111	0.000	0.000
y	0.000	-16.047	0.000
z	0.000	0.000	-23.163

Traceless
	x	y	z
x	-5.506	0.000	0.000
y	0.000	8.090	0.000
z	0.000	0.000	-2.584

Polar
3z²-r²	-5.169
x²-y²	-9.064
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	2.415	0.000	0.000
y	0.000	4.920	0.000
z	0.000	0.000	4.911

<r²> (average value of r²) Å²

<r²>	67.808
(<r²>)^1/2	8.235

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

	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: PBE1PBE/6-31G(2df,p)

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)