	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/aug-cc-pVDZ

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/aug-cc-pVDZ

	hartrees
Energy at 0K	-225.311741
Energy at 298.15K	-225.317809
HF Energy	-225.311741
Nuclear repulsion energy	123.120269

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3659	3539	25.83
2	A	3539	3423	1.71
3	A	1769	1711	418.37
4	A	1616	1563	2.33
5	A	1165	1127	5.73
6	A	947	916	8.70
7	A	542	524	59.44
8	A	457	442	3.30
9	A	364	352	66.68
10	B	3659	3539	28.48
11	B	3534	3419	31.51
12	B	1620	1567	174.29
13	B	1402	1356	204.24
14	B	1034	1000	26.78
15	B	756	732	41.42
16	B	564	546	102.80
17	B	525	508	114.83
18	B	427	413	161.65

Unscaled Zero Point Vibrational Energy (zpe) 13789.8 cm^-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 13338.9 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/aug-cc-pVDZ

A	B	C
0.36925	0.34297	0.17935

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

Geometric Data calculated at TPSSh/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.141
O2	0.000	0.000	1.367
N3	0.000	1.166	-0.614
N4	0.000	-1.166	-0.614
H5	0.220	1.991	-0.069
H6	0.434	1.139	-1.529
H7	-0.220	-1.991	-0.069
H8	-0.434	-1.139	-1.529

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2264	1.3889	1.3889	2.0139	2.0673	2.0139	2.0673
O2	1.2264		2.2987	2.2987	2.4648	3.1423	2.4648	3.1423
N3	1.3889	2.2987		2.3319	1.0127	1.0136	3.2109	2.5174
N4	1.3889	2.2987	2.3319		3.2109	2.5174	1.0127	1.0136
H5	2.0139	2.4648	1.0127	3.2109		1.7040	4.0059	3.5147
H6	2.0673	3.1423	1.0136	2.5174	1.7040		3.5147	2.4372
H7	2.0139	2.4648	3.2109	1.0127	4.0059	3.5147		1.7040
H8	2.0673	3.1423	2.5174	1.0136	3.5147	2.4372	1.7040

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.050	C1	N3	H6	117.906
C1	N4	H7	113.050	C1	N4	H8	117.906
O2	C1	N3	122.913	O2	C1	N4	122.913
N3	C1	N4	114.173	H5	N3	H6	114.481
H7	N4	H8	114.481

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.853
2	O	-0.529
3	N	-0.095
4	N	-0.095
5	H	-0.005
6	H	-0.062
7	H	-0.005
8	H	-0.062

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	-3.943	3.943
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	4.046	0.106	0.000
y	0.106	6.223	0.000
z	0.000	0.000	6.266

<r²> (average value of r²) Å²

<r²>	69.447
(<r²>)^1/2	8.334

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at TPSSh/aug-cc-pVDZ

	hartrees
Energy at 0K	-225.310420
Energy at 298.15K	-225.315979
HF Energy	-225.310420
Nuclear repulsion energy	123.170009

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3689	3568	27.85
2	A'	3561	3444	3.54
3	A'	1758	1701	443.78
4	A'	1622	1569	10.28
5	A'	1155	1117	5.05
6	A'	955	923	10.22
7	A'	750	725	10.97
8	A'	541	523	27.49
9	A'	460	445	9.92
10	A'	359	347	337.76
11	A"	3687	3566	35.62
12	A"	3552	3436	35.47
13	A"	1614	1562	203.00
14	A"	1406	1360	203.71
15	A"	1001	969	22.48
16	A"	553	535	22.97
17	A"	393	380	46.27
18	A"	131	127	43.71

Unscaled Zero Point Vibrational Energy (zpe) 13593.0 cm^-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 13148.5 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 TPSSh/aug-cc-pVDZ

A	B	C
0.37203	0.34186	0.17893

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

Geometric Data calculated at TPSSh/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.138	0.000
O2	0.036	1.365	0.000
N3	0.036	-0.604	1.168
N4	0.036	-0.604	-1.168
H5	-0.150	-0.073	2.008
H6	-0.258	-1.572	1.176
H7	-0.150	-0.073	-2.008
H8	-0.258	-1.572	-1.176

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2280	1.3839	1.3839	2.0245	2.0918	2.0245	2.0918
O2	1.2280		2.2898	2.2898	2.4767	3.1777	2.4767	3.1777
N3	1.3839	2.2898		2.3356	1.0108	1.0114	3.2249	2.5529
N4	1.3839	2.2898	2.3356		3.2249	2.5529	1.0108	1.0114
H5	2.0245	2.4767	1.0108	3.2249		1.7174	4.0151	3.5206
H6	2.0918	3.1777	1.0114	2.5529	1.7174		3.5206	2.3524
H7	2.0245	2.4767	3.2249	1.0108	4.0151	3.5206		1.7174
H8	2.0918	3.1777	2.5529	1.0114	3.5206	2.3524	1.7174

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.531	C1	N3	H6	120.898
C1	N4	H7	114.531	C1	N4	H8	120.898
O2	C1	N3	122.371	O2	C1	N4	122.371
N3	C1	N4	115.095	H5	N3	H6	116.263
H7	N4	H8	116.263

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.955
2	O	-0.546
3	N	-0.117
4	N	-0.117
5	H	-0.017
6	H	-0.071
7	H	-0.017
8	H	-0.071

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

	x	y	z	Total
	-1.957	-4.238	0.000	4.668
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	4.038	0.066	0.000
y	0.066	6.273	0.000
z	0.000	0.000	6.260

<r²> (average value of r²) Å²

<r²>	69.497
(<r²>)^1/2	8.336

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at TPSSh/aug-cc-pVDZ

	hartrees
Energy at 0K	-225.309924
Energy at 298.15K
HF Energy	-225.309924
Nuclear repulsion energy	123.309220

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3731	3609	37.75
2	A₁	3592	3475	3.76
3	A₁	1753	1695	478.83
4	A₁	1616	1563	1.37
5	A₁	1128	1091	1.55
6	A₁	964	932	9.48
7	A₁	459	444	3.12
8	A₂	376	364	0.00
9	A₂	352i	341i	0.00
10	B₁	754	730	1.56
11	B₁	569	551	9.12
12	B₁	261i	252i	411.77
13	B₂	3729	3607	43.15
14	B₂	3584	3466	51.03
15	B₂	1617	1564	256.16
16	B₂	1411	1365	218.05
17	B₂	975	943	16.29
18	B₂	545	527	14.25

Unscaled Zero Point Vibrational Energy (zpe) 13094.7 cm^-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 12666.5 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 TPSSh/aug-cc-pVDZ

A	B	C
0.37254	0.34378	0.17879

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

Geometric Data calculated at TPSSh/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.138
O2	0.000	1.368
N3	1.163	-0.599
N4	-1.163	-0.599
H5	2.031	-0.087
H6	1.189	-1.607
H7	-2.031	-0.087
H8	-1.189	-1.607

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2296	1.3770	1.3770	2.0437	2.1124	2.0437	2.1124
O2	1.2296		2.2851	2.2851	2.4986	3.2042	2.4986	3.2042
N3	1.3770	2.2851		2.3256	1.0081	1.0085	3.2348	2.5592
N4	1.3770	2.2851	2.3256		3.2348	2.5592	1.0081	1.0085
H5	2.0437	2.4986	1.0081	3.2348		1.7376	4.0624	3.5614
H6	2.1124	3.2042	1.0085	2.5592	1.7376		3.5614	2.3789
H7	2.0437	2.4986	3.2348	1.0081	4.0624	3.5614		1.7376
H8	2.1124	3.2042	2.5592	1.0085	3.5614	2.3789	1.7376

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.092	C1	N3	H6	123.900
C1	N4	H7	117.092	C1	N4	H8	123.900
O2	C1	N3	122.386	O2	C1	N4	122.386
N3	C1	N4	115.229	H5	N3	H6	119.008
H7	N4	H8	119.008

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.971
2	O	-0.554
3	N	-0.076
4	N	-0.076
5	H	-0.041
6	H	-0.092
7	H	-0.041
8	H	-0.092

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	-4.351	4.351
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	4.039	0.000	0.000
y	0.000	6.264	0.000
z	0.000	0.000	6.281

<r²> (average value of r²) Å²

<r²>	69.436
(<r²>)^1/2	8.333

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)