	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/6-311G*

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/6-311G*

	hartrees
Energy at 0K	-225.323734
Energy at 298.15K	-225.329923
HF Energy	-225.323734
Nuclear repulsion energy	123.403611

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3665	3531	12.22
2	A	3554	3424	0.43
3	A	1815	1748	384.62
4	A	1676	1615	2.95
5	A	1195	1151	5.11
6	A	945	910	6.26
7	A	621	598	99.62
8	A	460	443	4.23
9	A	386	371	72.35
10	B	3665	3530	17.22
11	B	3550	3420	20.15
12	B	1679	1617	175.41
13	B	1415	1363	213.51
14	B	1056	1017	29.90
15	B	784	755	106.27
16	B	581	560	220.59
17	B	547	527	105.87
18	B	454	437	86.96

Unscaled Zero Point Vibrational Energy (zpe) 14024.2 cm^-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 13508.1 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/6-311G*

A	B	C
0.36998	0.34462	0.18023

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

Geometric Data calculated at TPSSh/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.147
O2	0.000	0.000	1.364
N3	0.000	1.163	-0.617
N4	0.000	-1.163	-0.617
H5	0.222	1.982	-0.070
H6	0.475	1.131	-1.509
H7	-0.222	-1.982	-0.070
H8	-0.475	-1.131	-1.509

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2172	1.3909	1.3909	2.0065	2.0602	2.0065	2.0602
O2	1.2172		2.2965	2.2965	2.4568	3.1234	2.4568	3.1234
N3	1.3909	2.2965		2.3255	1.0096	1.0109	3.1999	2.5065
N4	1.3909	2.2965	2.3255		3.1999	2.5065	1.0096	1.0109
H5	2.0065	2.4568	1.0096	3.1999		1.6903	3.9895	3.4996
H6	2.0602	3.1234	1.0109	2.5065	1.6903		3.4996	2.4533
H7	2.0065	2.4568	3.1999	1.0096	3.9895	3.4996		1.6903
H8	2.0602	3.1234	2.5065	1.0109	3.4996	2.4533	1.6903

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.445	C1	N3	H6	117.260
C1	N4	H7	112.445	C1	N4	H8	117.260
O2	C1	N3	123.282	O2	C1	N4	123.282
N3	C1	N4	113.437	H5	N3	H6	113.560
H7	N4	H8	113.560

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.588
2	O	-0.400
3	N	-0.773
4	N	-0.773
5	H	0.348
6	H	0.332
7	H	0.348
8	H	0.332

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	-3.779	3.779
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	2.488	0.181	0.000
y	0.181	4.900	0.000
z	0.000	0.000	5.027

<r²> (average value of r²) Å²

<r²>	68.787
(<r²>)^1/2	8.294

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at TPSSh/6-311G*

	hartrees
Energy at 0K	-225.321614
Energy at 298.15K	-225.327301
HF Energy	-225.321614
Nuclear repulsion energy	123.451742

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3697	3561	12.91
2	A'	3579	3447	5.08
3	A'	1804	1737	411.56
4	A'	1682	1620	17.50
5	A'	1188	1145	4.96
6	A'	953	918	8.91
7	A'	765	737	29.64
8	A'	552	532	54.55
9	A'	472	455	50.90
10	A'	418	402	349.35
11	A"	3694	3558	24.69
12	A"	3570	3438	18.30
13	A"	1668	1606	184.16
14	A"	1420	1368	227.31
15	A"	1019	982	27.01
16	A"	562	541	27.15
17	A"	417	402	85.43
18	A"	149	143	44.74

Unscaled Zero Point Vibrational Energy (zpe) 13803.6 cm^-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 13295.6 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/6-311G*

A	B	C
0.37354	0.34291	0.17973

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

Geometric Data calculated at TPSSh/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.142	0.000
O2	0.039	1.361	0.000
N3	0.039	-0.605	1.166
N4	0.039	-0.605	-1.166
H5	-0.162	-0.073	1.998
H6	-0.286	-1.560	1.176
H7	-0.162	-0.073	-1.998
H8	-0.286	-1.560	-1.176

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2191	1.3854	1.3854	2.0161	2.0893	2.0161	2.0893
O2	1.2191		2.2858	2.2858	2.4667	3.1652	2.4667	3.1652
N3	1.3854	2.2858		2.3322	1.0078	1.0086	3.2145	2.5501
N4	1.3854	2.2858	2.3322		3.2145	2.5501	1.0078	1.0086
H5	2.0161	2.4667	1.0078	3.2145		1.7036	3.9950	3.5070
H6	2.0893	3.1652	1.0086	2.5501	1.7036		3.5070	2.3520
H7	2.0161	2.4667	3.2145	1.0078	3.9950	3.5070		1.7036
H8	2.0893	3.1652	2.5501	1.0086	3.5070	2.3520	1.7036

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.861	C1	N3	H6	120.738
C1	N4	H7	113.861	C1	N4	H8	120.738
O2	C1	N3	122.586	O2	C1	N4	122.586
N3	C1	N4	114.642	H5	N3	H6	115.320
H7	N4	H8	115.320

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.617
2	O	-0.412
3	N	-0.778
4	N	-0.778
5	H	0.352
6	H	0.324
7	H	0.352
8	H	0.324

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

	x	y	z	Total
	-1.936	-4.215	0.000	4.639
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	2.405	0.143	0.000
y	0.143	5.023	0.000
z	0.000	0.000	4.932

<r²> (average value of r²) Å²

<r²>	68.827
(<r²>)^1/2	8.296

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at TPSSh/6-311G*

	hartrees
Energy at 0K	-225.320795
Energy at 298.15K
HF Energy	-225.320795
Nuclear repulsion energy	123.614914

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3744	3607	23.33
2	A₁	3614	3481	2.04
3	A₁	1798	1732	456.04
4	A₁	1664	1603	0.60
5	A₁	1154	1112	0.59
6	A₁	966	930	8.05
7	A₁	467	449	3.18
8	A₂	364	351	0.00
9	A₂	430i	414i	0.00
10	B₁	769	741	6.91
11	B₁	574	553	10.73
12	B₁	307i	296i	546.95
13	B₂	3742	3605	34.61
14	B₂	3604	3472	34.26
15	B₂	1657	1596	251.56
16	B₂	1426	1373	252.62
17	B₂	987	950	16.93
18	B₂	553	532	14.36

Unscaled Zero Point Vibrational Energy (zpe) 13172.1 cm^-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 12687.4 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/6-311G*

A	B	C
0.37427	0.34514	0.17956

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

Geometric Data calculated at TPSSh/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.143
O2	0.000	1.364
N3	1.160	-0.599
N4	-1.160	-0.599
H5	2.026	-0.089
H6	1.193	-1.604
H7	-2.026	-0.089
H8	-1.193	-1.604

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2207	1.3770	1.3770	2.0394	2.1154	2.0394	2.1154
O2	1.2207		2.2797	2.2797	2.4932	3.1983	2.4932	3.1983
N3	1.3770	2.2797		2.3204	1.0048	1.0055	3.2269	2.5592
N4	1.3770	2.2797	2.3204		3.2269	2.5592	1.0048	1.0055
H5	2.0394	2.4932	1.0048	3.2269		1.7283	4.0524	3.5581
H6	2.1154	3.1983	1.0055	2.5592	1.7283		3.5581	2.3869
H7	2.0394	2.4932	3.2269	1.0048	4.0524	3.5581		1.7283
H8	2.1154	3.1983	2.5592	1.0055	3.5581	2.3869	1.7283

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.936	C1	N3	H6	124.485
C1	N4	H7	116.936	C1	N4	H8	124.485
O2	C1	N3	122.589	O2	C1	N4	122.589
N3	C1	N4	114.823	H5	N3	H6	118.579
H7	N4	H8	118.579

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.685
2	O	-0.429
3	N	-0.825
4	N	-0.825
5	H	0.362
6	H	0.336
7	H	0.362
8	H	0.336

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	-4.333	4.333
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	2.300	0.000	0.000
y	0.000	4.904	0.000
z	0.000	0.000	4.957

<r²> (average value of r²) Å²

<r²>	68.703
(<r²>)^1/2	8.289

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: TPSSh/6-311G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)