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**

	hartrees
Energy at 0K	-225.012925
Energy at 298.15K	-225.019165
HF Energy	-225.012925
Nuclear repulsion energy	123.783701

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**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3725	3550	32.59
2	A	3610	3441	2.64
3	A	1876	1788	377.83
4	A	1665	1587	0.22
5	A	1202	1146	2.54
6	A	978	933	6.72
7	A	621	592	94.91
8	A	474	451	3.77
9	A	397	379	74.15
10	B	3725	3550	31.45
11	B	3606	3437	45.51
12	B	1670	1592	215.93
13	B	1454	1386	193.57
14	B	1072	1022	18.89
15	B	800	762	127.15
16	B	589	561	201.09
17	B	558	532	131.64
18	B	460	438	86.72

Unscaled Zero Point Vibrational Energy (zpe) 14241.3 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 13573.4 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**

A	B	C
0.37225	0.34747	0.18152

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

Geometric Data calculated at PBE1PBE/6-31G**

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	1.360
N3	0.000	1.158	-0.614
N4	0.000	-1.158	-0.614
H5	0.217	1.977	-0.065
H6	0.472	1.127	-1.507
H7	-0.217	-1.977	-0.065
H8	-0.472	-1.127	-1.507

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2166	1.3835	1.3835	1.9994	2.0535	1.9994	2.0535
O2	1.2166		2.2886	2.2886	2.4463	3.1165	2.4463	3.1165
N3	1.3835	2.2886		2.3154	1.0098	1.0105	3.1896	2.4980
N4	1.3835	2.2886	2.3154		3.1896	2.4980	1.0098	1.0105
H5	1.9994	2.4463	1.0098	3.1896		1.6932	3.9771	3.4912
H6	2.0535	3.1165	1.0105	2.4980	1.6932		3.4912	2.4442
H7	1.9994	2.4463	3.1896	1.0098	3.9771	3.4912		1.6932
H8	2.0535	3.1165	2.4980	1.0105	3.4912	2.4442	1.6932

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.383	C1	N3	H6	117.286
C1	N4	H7	112.383	C1	N4	H8	117.286
O2	C1	N3	123.201	O2	C1	N4	123.201
N3	C1	N4	113.599	H5	N3	H6	113.886
H7	N4	H8	113.886

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.676
2	O	-0.508
3	N	-0.793
4	N	-0.793
5	H	0.362
6	H	0.347
7	H	0.362
8	H	0.347

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	-3.548	3.548
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.314	3.633	0.000
y	3.633	-17.456	0.000
z	0.000	0.000	-24.540

Traceless
	x	y	z
x	-3.316	3.633	0.000
y	3.633	6.971	0.000
z	0.000	0.000	-3.655

Polar
3z²-r²	-7.310
x²-y²	-6.858
xy	3.633
xz	0.000
yz	0.000

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

	x	y	z
x	2.065	0.175	0.000
y	0.175	4.539	0.000
z	0.000	0.000	4.725

<r²> (average value of r²) Å²

<r²>	68.216
(<r²>)^1/2	8.259

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-225.010760
Energy at 298.15K	-225.016416
HF Energy	-225.010760
Nuclear repulsion energy	123.835995

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**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3758	3582	35.45
2	A'	3639	3468	10.94
3	A'	1865	1778	401.54
4	A'	1672	1593	16.75
5	A'	1194	1138	2.61
6	A'	987	940	7.85
7	A'	779	743	42.87
8	A'	558	532	44.36
9	A'	483	461	33.52
10	A'	405	386	414.24
11	A"	3756	3580	39.48
12	A"	3630	3459	42.57
13	A"	1661	1583	241.57
14	A"	1460	1391	191.75
15	A"	1033	985	15.62
16	A"	573	546	26.27
17	A"	424	404	70.45
18	A"	114	109	45.71

Unscaled Zero Point Vibrational Energy (zpe) 13994.7 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 13338.3 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 PBE1PBE/6-31G**

A	B	C
0.37563	0.34600	0.18097

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.139	0.000
O2	0.037	1.358	0.000
N3	0.037	-0.603	1.161
N4	0.037	-0.603	-1.161
H5	-0.155	-0.069	1.993
H6	-0.274	-1.561	1.171
H7	-0.155	-0.069	-1.993
H8	-0.274	-1.561	-1.171

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2185	1.3778	1.3778	2.0108	2.0843	2.0108	2.0843
O2	1.2185		2.2779	2.2779	2.4585	3.1605	2.4585	3.1605
N3	1.3778	2.2779		2.3212	1.0077	1.0080	3.2045	2.5404
N4	1.3778	2.2779	2.3212		3.2045	2.5404	1.0077	1.0080
H5	2.0108	2.4585	1.0077	3.2045		1.7083	3.9866	3.5011
H6	2.0843	3.1605	1.0080	2.5404	1.7083		3.5011	2.3427
H7	2.0108	2.4585	3.2045	1.0077	3.9866	3.5011		1.7083
H8	2.0843	3.1605	2.5404	1.0080	3.5011	2.3427	1.7083

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.004	C1	N3	H6	120.993
C1	N4	H7	114.004	C1	N4	H8	120.993
O2	C1	N3	122.541	O2	C1	N4	122.541
N3	C1	N4	114.779	H5	N3	H6	115.881
H7	N4	H8	115.881

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.704
2	O	-0.521
3	N	-0.796
4	N	-0.796
5	H	0.365
6	H	0.340
7	H	0.365
8	H	0.340

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

	x	y	z	Total
	-1.779	-3.942	0.000	4.325
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.023	1.816	0.000
y	1.816	-23.812	0.000
z	0.000	0.000	-16.745

Traceless
	x	y	z
x	-4.744	1.816	0.000
y	1.816	-2.928	0.000
z	0.000	0.000	7.672

Polar
3z²-r²	15.345
x²-y²	-1.211
xy	1.816
xz	0.000
yz	0.000

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

	x	y	z
x	1.940	0.152	0.000
y	0.152	4.744	0.000
z	0.000	0.000	4.573

<r²> (average value of r²) Å²

<r²>	68.258
(<r²>)^1/2	8.262

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-225.010032
Energy at 298.15K
HF Energy	-225.010032
Nuclear repulsion energy	123.963786

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**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3798	3620	49.93
2	A₁	3670	3498	7.28
3	A₁	1861	1773	437.23
4	A₁	1656	1578	4.15
5	A₁	1163	1108	0.05
6	A₁	996	949	6.30
7	A₁	479	457	3.53
8	A₂	379	361	0.00
9	A₂	432i	412i	0.00
10	B₁	780	743	15.38
11	B₁	579	552	11.05
12	B₁	307i	292i	587.93
13	B₂	3796	3618	49.64
14	B₂	3661	3489	65.16
15	B₂	1654	1577	319.80
16	B₂	1463	1395	191.26
17	B₂	1001	954	8.41
18	B₂	564	537	15.07

Unscaled Zero Point Vibrational Energy (zpe) 13379.6 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 12752.1 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**

A	B	C
0.37599	0.34807	0.18075

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.141
O2	0.000	1.361
N3	1.155	-0.597
N4	-1.155	-0.597
H5	2.020	-0.085
H6	1.186	-1.602
H7	-2.020	-0.085
H8	-1.186	-1.602

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2197	1.3708	1.3708	2.0327	2.1084	2.0327	2.1084
O2	1.2197		2.2731	2.2731	2.4841	3.1913	2.4841	3.1913
N3	1.3708	2.2731		2.3102	1.0052	1.0053	3.2162	2.5480
N4	1.3708	2.2731	2.3102		3.2162	2.5480	1.0052	1.0053
H5	2.0327	2.4841	1.0052	3.2162		1.7309	4.0402	3.5472
H6	2.1084	3.1913	1.0053	2.5480	1.7309		3.5472	2.3729
H7	2.0327	2.4841	3.2162	1.0052	4.0402	3.5472		1.7309
H8	2.1084	3.1913	2.5480	1.0053	3.5472	2.3729	1.7309

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.801	C1	N3	H6	124.359
C1	N4	H7	116.801	C1	N4	H8	124.359
O2	C1	N3	122.575	O2	C1	N4	122.575
N3	C1	N4	114.851	H5	N3	H6	118.840
H7	N4	H8	118.840

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.748
2	O	-0.536
3	N	-0.823
4	N	-0.823
5	H	0.370
6	H	0.347
7	H	0.370
8	H	0.347

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	-4.310	4.310
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.436	0.000	0.000
y	0.000	-15.908	0.000
z	0.000	0.000	-23.208

Traceless
	x	y	z
x	-5.877	0.000	0.000
y	0.000	8.414	0.000
z	0.000	0.000	-2.537

Polar
3z²-r²	-5.073
x²-y²	-9.528
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	1.823	0.000	0.000
y	0.000	4.547	0.000
z	0.000	0.000	4.705

<r²> (average value of r²) Å²

<r²>	68.163
(<r²>)^1/2	8.256

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: PBE1PBE/6-31G**

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**

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)