	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: TPSSh/6-31G**

19 10 17 12 22

States and conformations

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 TPSSh/6-31G**

	hartrees
Energy at 0K	-225.272891
Energy at 298.15K	-225.279053
HF Energy	-225.272891
Nuclear repulsion energy	123.201368

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 TPSSh/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3683	3530	21.61
2	A	3560	3413	0.73
3	A	1825	1750	345.57
4	A	1639	1572	0.08
5	A	1181	1132	3.07
6	A	950	911	5.70
7	A	608	583	91.64
8	A	458	439	3.50
9	A	390	374	66.84
10	B	3682	3530	25.43
11	B	3557	3410	29.73
12	B	1644	1576	178.93
13	B	1418	1360	199.00
14	B	1047	1004	23.21
15	B	774	742	108.10
16	B	576	552	207.41
17	B	541	519	107.14
18	B	452	433	90.50

Unscaled Zero Point Vibrational Energy (zpe) 13992.3 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 13414.4 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 TPSSh/6-31G**

A	B	C
0.36829	0.34421	0.17971

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

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

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.144
O2	0.000	0.000	1.368
N3	0.000	1.164	-0.618
N4	0.000	-1.164	-0.618
H5	0.229	1.980	-0.066
H6	0.472	1.131	-1.513
H7	-0.229	-1.980	-0.066
H8	-0.472	-1.131	-1.513

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2240	1.3907	1.3907	2.0042	2.0600	2.0042	2.0600
O2	1.2240		2.3012	2.3012	2.4551	3.1299	2.4551	3.1299
N3	1.3907	2.3012		2.3279	1.0113	1.0124	3.2003	2.5077
N4	1.3907	2.3012	2.3279		3.2003	2.5077	1.0113	1.0124
H5	2.0042	2.4551	1.0113	3.2003		1.6954	3.9865	3.5014
H6	2.0600	3.1299	1.0124	2.5077	1.6954		3.5014	2.4501
H7	2.0042	2.4551	3.2003	1.0113	3.9865	3.5014		1.6954
H8	2.0600	3.1299	2.5077	1.0124	3.5014	2.4501	1.6954

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.138	C1	N3	H6	117.147
C1	N4	H7	112.138	C1	N4	H8	117.147
O2	C1	N3	123.182	O2	C1	N4	123.182
N3	C1	N4	113.635	H5	N3	H6	113.808
H7	N4	H8	113.808

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.672
2	O	-0.511
3	N	-0.650
4	N	-0.650
5	H	0.293
6	H	0.277
7	H	0.293
8	H	0.277

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	-3.508	3.508
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	2.135	0.210	0.000
y	0.210	4.772	0.000
z	0.000	0.000	4.910

<r²> (average value of r²) Å²

<r²>	68.722
(<r²>)^1/2	8.290

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at TPSSh/6-31G**

	hartrees
Energy at 0K	-225.270897
Energy at 298.15K	-225.276611
HF Energy	-225.270897
Nuclear repulsion energy	123.246597

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 TPSSh/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3713	3560	22.68
2	A'	3585	3437	7.01
3	A'	1815	1740	364.95
4	A'	1649	1581	14.34
5	A'	1176	1127	3.58
6	A'	958	919	7.60
7	A'	756	725	36.45
8	A'	549	526	53.68
9	A'	471	451	60.96
10	A'	418	401	327.81
11	A"	3711	3558	33.40
12	A"	3576	3428	26.77
13	A"	1636	1569	196.45
14	A"	1423	1364	202.07
15	A"	1013	972	21.03
16	A"	558	535	28.98
17	A"	423	406	80.46
18	A"	172	165	43.19

Unscaled Zero Point Vibrational Energy (zpe) 13800.9 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 13230.9 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 TPSSh/6-31G**

A	B	C
0.37170	0.34251	0.17922

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.139	0.000
O2	0.040	1.364	0.000
N3	0.040	-0.607	1.167
N4	0.040	-0.607	-1.167
H5	-0.162	-0.067	1.996
H6	-0.293	-1.560	1.176
H7	-0.162	-0.067	-1.996
H8	-0.293	-1.560	-1.176

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2258	1.3855	1.3855	2.0136	2.0884	2.0136	2.0884
O2	1.2258		2.2909	2.2909	2.4646	3.1700	2.4646	3.1700
N3	1.3855	2.2909		2.3341	1.0094	1.0100	3.2150	2.5516
N4	1.3855	2.2909	2.3341		3.2150	2.5516	1.0094	1.0100
H5	2.0136	2.4646	1.0094	3.2150		1.7084	3.9918	3.5083
H6	2.0884	3.1700	1.0100	2.5516	1.7084		3.5083	2.3523
H7	2.0136	2.4646	3.2150	1.0094	3.9918	3.5083		1.7084
H8	2.0884	3.1700	2.5516	1.0100	3.5083	2.3523	1.7084

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.518	C1	N3	H6	120.528
C1	N4	H7	113.518	C1	N4	H8	120.528
O2	C1	N3	122.520	O2	C1	N4	122.520
N3	C1	N4	114.771	H5	N3	H6	115.559
H7	N4	H8	115.559

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.691
2	O	-0.522
3	N	-0.647
4	N	-0.647
5	H	0.295
6	H	0.268
7	H	0.295
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
	-1.809	-3.837	0.000	4.242
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	2.013	0.184	0.000
y	0.184	4.942	0.000
z	0.000	0.000	4.814

<r²> (average value of r²) Å²

<r²>	68.772
(<r²>)^1/2	8.293

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at TPSSh/6-31G**

	hartrees
Energy at 0K	-225.269992
Energy at 298.15K
HF Energy	-225.269992
Nuclear repulsion energy	123.412981

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 TPSSh/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3763	3608	35.97
2	A₁	3623	3474	3.51
3	A₁	1812	1737	404.46
4	A₁	1635	1567	0.92
5	A₁	1142	1095	0.17
6	A₁	969	929	6.49
7	A₁	465	446	3.36
8	A₂	370	355	0.00
9	A₂	430i	412i	0.00
10	B₁	757	726	9.55
11	B₁	571	548	11.72
12	B₁	323i	309i	533.17
13	B₂	3761	3606	45.42
14	B₂	3614	3465	46.22
15	B₂	1631	1564	271.91
16	B₂	1428	1369	213.79
17	B₂	979	939	12.33
18	B₂	548	525	14.81

Unscaled Zero Point Vibrational Energy (zpe) 13157.5 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 12614.1 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 TPSSh/6-31G**

A	B	C
0.37215	0.34501	0.17903

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

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

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.141
O2	0.000	1.368
N3	1.161	-0.600
N4	-1.161	-0.600
H5	2.025	-0.086
H6	1.193	-1.607
H7	-2.025	-0.086
H8	-1.193	-1.607

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2269	1.3773	1.3773	2.0380	2.1157	2.0380	2.1157
O2	1.2269		2.2851	2.2851	2.4931	3.2047	2.4931	3.2047
N3	1.3773	2.2851		2.3213	1.0061	1.0066	3.2272	2.5593
N4	1.3773	2.2851	2.3213		3.2272	2.5593	1.0061	1.0066
H5	2.0380	2.4931	1.0061	3.2272		1.7337	4.0506	3.5590
H6	2.1157	3.2047	1.0066	2.5593	1.7337		3.5590	2.3851
H7	2.0380	2.4931	3.2272	1.0061	4.0506	3.5590		1.7337
H8	2.1157	3.2047	2.5593	1.0066	3.5590	2.3851	1.7337

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.674	C1	N3	H6	124.388
C1	N4	H7	116.674	C1	N4	H8	124.388
O2	C1	N3	122.572	O2	C1	N4	122.572
N3	C1	N4	114.857	H5	N3	H6	118.938
H7	N4	H8	118.938

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.735
2	O	-0.538
3	N	-0.671
4	N	-0.671
5	H	0.300
6	H	0.273
7	H	0.300
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	-4.245	4.245
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	1.868	0.000	0.000
y	0.000	4.786	0.000
z	0.000	0.000	4.907

<r²> (average value of r²) Å²

<r²>	68.654
(<r²>)^1/2	8.286

All results from a given calculation for NH2CONH2 (Urea)

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

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)