	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-pVTZ

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-pVTZ

	hartrees
Energy at 0K	-225.365064
Energy at 298.15K	-225.371173
HF Energy	-225.365064
Nuclear repulsion energy	123.610236

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3669	3542	30.56
2	A	3557	3433	2.17
3	A	1773	1712	428.27
4	A	1632	1575	1.68
5	A	1173	1133	5.67
6	A	945	912	9.19
7	A	550	531	60.65
8	A	459	443	1.84
9	A	371	358	60.43
10	B	3669	3541	30.88
11	B	3552	3428	37.04
12	B	1633	1576	162.74
13	B	1401	1352	219.96
14	B	1037	1001	29.82
15	B	767	740	42.04
16	B	570	550	98.32
17	B	531	512	119.44
18	B	444	429	165.32

Unscaled Zero Point Vibrational Energy (zpe) 13865.7 cm^-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 13383.1 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/aug-cc-pVTZ

A	B	C
0.37264	0.34516	0.18064

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

Geometric Data calculated at TPSSh/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.142
O2	0.000	0.000	1.361
N3	0.000	1.162	-0.610
N4	0.000	-1.162	-0.610
H5	0.220	1.986	-0.072
H6	0.417	1.136	-1.528
H7	-0.220	-1.986	-0.072
H8	-0.417	-1.136	-1.528

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2190	1.3847	1.3847	2.0097	2.0626	2.0097	2.0626
O2	1.2190		2.2886	2.2886	2.4592	3.1324	2.4592	3.1324
N3	1.3847	2.2886		2.3247	1.0081	1.0085	3.2017	2.5098
N4	1.3847	2.2886	2.3247		3.2017	2.5098	1.0081	1.0085
H5	2.0097	2.4592	1.0081	3.2017		1.6973	3.9965	3.5032
H6	2.0626	3.1324	1.0085	2.5098	1.6973		3.5032	2.4205
H7	2.0097	2.4592	3.2017	1.0081	3.9965	3.5032		1.6973
H8	2.0626	3.1324	2.5098	1.0085	3.5032	2.4205	1.6973

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.322	C1	N3	H6	118.197
C1	N4	H7	113.322	C1	N4	H8	118.197
O2	C1	N3	122.917	O2	C1	N4	122.917
N3	C1	N4	114.166	H5	N3	H6	114.630
H7	N4	H8	114.630

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.541
2	O	-0.593
3	N	-0.109
4	N	-0.109
5	H	0.093
6	H	0.042
7	H	0.093
8	H	0.042

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	-3.979	3.979
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	4.024	0.102	0.000
y	0.102	6.221	0.000
z	0.000	0.000	6.219

<r²> (average value of r²) Å²

<r²>	68.982
(<r²>)^1/2	8.306

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at TPSSh/aug-cc-pVTZ

	hartrees
Energy at 0K	-225.363853
Energy at 298.15K	-225.369511
HF Energy	-225.363853
Nuclear repulsion energy	123.672201

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3697	3568	32.31
2	A'	3577	3453	4.42
3	A'	1764	1703	451.84
4	A'	1638	1581	9.62
5	A'	1165	1124	4.97
6	A'	953	919	11.62
7	A'	760	733	12.95
8	A'	544	525	25.11
9	A'	463	447	9.69
10	A'	379	366	338.80
11	A"	3694	3566	37.49
12	A"	3568	3444	40.06
13	A"	1625	1568	184.92
14	A"	1405	1356	224.17
15	A"	1006	971	25.76
16	A"	559	539	22.05
17	A"	397	383	48.76
18	A"	168	162	40.84

Unscaled Zero Point Vibrational Energy (zpe) 13680.2 cm^-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 13204.1 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/aug-cc-pVTZ

A	B	C
0.37513	0.34439	0.18031

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

Geometric Data calculated at TPSSh/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.139	0.000
O2	0.035	1.359	0.000
N3	0.035	-0.602	1.164
N4	0.035	-0.602	-1.164
H5	-0.152	-0.076	2.001
H6	-0.253	-1.566	1.170
H7	-0.152	-0.076	-2.001
H8	-0.253	-1.566	-1.170

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2205	1.3799	1.3799	2.0187	2.0845	2.0187	2.0845
O2	1.2205		2.2805	2.2805	2.4696	3.1642	2.4696	3.1642
N3	1.3799	2.2805		2.3273	1.0064	1.0066	3.2135	2.5413
N4	1.3799	2.2805	2.3273		3.2135	2.5413	1.0064	1.0066
H5	2.0187	2.4696	1.0064	3.2135		1.7096	4.0020	3.5052
H6	2.0845	3.1642	1.0066	2.5413	1.7096		3.5052	2.3398
H7	2.0187	2.4696	3.2135	1.0064	4.0020	3.5052		1.7096
H8	2.0845	3.1642	2.5413	1.0066	3.5052	2.3398	1.7096

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.645	C1	N3	H6	120.923
C1	N4	H7	114.645	C1	N4	H8	120.923
O2	C1	N3	122.443	O2	C1	N4	122.443
N3	C1	N4	114.970	H5	N3	H6	116.266
H7	N4	H8	116.266

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.544
2	O	-0.584
3	N	-0.102
4	N	-0.102
5	H	0.083
6	H	0.039
7	H	0.083
8	H	0.039

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

	x	y	z	Total
	1.923	-4.212	0.000	4.630
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	4.015	0.064	0.000
y	0.064	6.233	0.000
z	0.000	0.000	6.264

<r²> (average value of r²) Å²

<r²>	69.010
(<r²>)^1/2	8.307

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at TPSSh/aug-cc-pVTZ

	hartrees
Energy at 0K	-225.363303
Energy at 298.15K
HF Energy	-225.363303
Nuclear repulsion energy	123.821380

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3737	3607	42.89
2	A₁	3606	3481	4.28
3	A₁	1758	1697	485.94
4	A₁	1626	1569	0.56
5	A₁	1136	1097	1.50
6	A₁	961	928	10.88
7	A₁	463	447	3.18
8	A₂	371	359	0.00
9	A₂	371i	358i	0.00
10	B₁	762	736	2.30
11	B₁	569	549	7.68
12	B₁	280i	270i	410.99
13	B₂	3735	3605	44.78
14	B₂	3597	3472	56.30
15	B₂	1620	1564	235.80
16	B₂	1410	1361	242.31
17	B₂	978	944	19.01
18	B₂	551	532	13.46

Unscaled Zero Point Vibrational Energy (zpe) 13115.6 cm^-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 12659.2 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 TPSSh/aug-cc-pVTZ

A	B	C
0.37589	0.34624	0.18023

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

Geometric Data calculated at TPSSh/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.140
O2	0.000	1.362
N3	1.159	-0.597
N4	-1.159	-0.597
H5	2.024	-0.088
H6	1.185	-1.600
H7	-2.024	-0.088
H8	-1.185	-1.600

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2219	1.3729	1.3729	2.0368	2.1050	2.0368	2.1050
O2	1.2219		2.2754	2.2754	2.4895	3.1900	2.4895	3.1900
N3	1.3729	2.2754		2.3174	1.0038	1.0039	3.2231	2.5494
N4	1.3729	2.2754	2.3174		3.2231	2.5494	1.0038	1.0039
H5	2.0368	2.4895	1.0038	3.2231		1.7295	4.0480	3.5474
H6	2.1050	3.1900	1.0039	2.5494	1.7295		3.5474	2.3697
H7	2.0368	2.4895	3.2231	1.0038	4.0480	3.5474		1.7295
H8	2.1050	3.1900	2.5494	1.0039	3.5474	2.3697	1.7295

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.113	C1	N3	H6	123.926
C1	N4	H7	117.113	C1	N4	H8	123.926
O2	C1	N3	122.434	O2	C1	N4	122.434
N3	C1	N4	115.132	H5	N3	H6	118.961
H7	N4	H8	118.961

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.530
2	O	-0.576
3	N	-0.061
4	N	-0.061
5	H	0.057
6	H	0.026
7	H	0.057
8	H	0.026

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	-4.315	4.315
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	4.012	0.000	0.000
y	0.000	6.285	0.000
z	0.000	0.000	6.252

<r²> (average value of r²) Å²

<r²>	68.940
(<r²>)^1/2	8.303

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)