	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	yes	C2V	¹A₁

Conformer 1 (C2)

Jump to S1C2 S1C3

Energy calculated at TPSSh/6-31G*

	hartrees
Energy at 0K	-225.260514
Energy at 298.15K	-225.266698
HF Energy	-225.260514
Nuclear repulsion energy	123.098142

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	3655	3507	17.95
2	A	3541	3398	0.64
3	A	1830	1756	343.70
4	A	1664	1597	0.61
5	A	1194	1145	3.72
6	A	950	912	5.24
7	A	636	610	102.89
8	A	458	440	3.50
9	A	392	376	68.14
10	B	3655	3507	23.94
11	B	3538	3394	27.28
12	B	1667	1600	166.53
13	B	1423	1365	203.99
14	B	1059	1016	24.88
15	B	780	748	134.50
16	B	584	560	267.61
17	B	546	524	69.75
18	B	457	438	59.60

Unscaled Zero Point Vibrational Energy (zpe) 14015.0 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 13446.0 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
0.36749	0.34377	0.17949

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	0.148
O2	0.000	0.000	1.370
N3	0.000	1.163	-0.617
N4	0.000	-1.163	-0.617
H5	0.207	1.993	-0.077
H6	0.444	1.139	-1.528
H7	-0.207	-1.993	-0.077
H8	-0.444	-1.139	-1.528

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2219	1.3922	1.3922	2.0164	2.0744	2.0164	2.0744
O2	1.2219		2.3026	2.3026	2.4716	3.1452	2.4716	3.1452
N3	1.3922	2.3026		2.3259	1.0120	1.0134	3.2087	2.5148
N4	1.3922	2.3026	2.3259		3.2087	2.5148	1.0120	1.0134
H5	2.0164	2.4716	1.0120	3.2087		1.7008	4.0077	3.5126
H6	2.0744	3.1452	1.0134	2.5148	1.7008		3.5126	2.4444
H7	2.0164	2.4716	3.2087	1.0120	4.0077	3.5126		1.7008
H8	2.0744	3.1452	2.5148	1.0134	3.5126	2.4444	1.7008

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.053	C1	N3	H6	118.300
C1	N4	H7	113.053	C1	N4	H8	118.300
O2	C1	N3	123.352	O2	C1	N4	123.352
N3	C1	N4	113.296	H5	N3	H6	114.216
H7	N4	H8	114.216

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.677
2	O	-0.508
3	N	-0.771
4	N	-0.771
5	H	0.351
6	H	0.335
7	H	0.351
8	H	0.335

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	-3.465	3.465
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	2.102	0.204	0.000
y	0.204	4.724	0.000
z	0.000	0.000	4.872

<r²> (average value of r²) Å²

<r²>	68.835
(<r²>)^1/2	8.297

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at TPSSh/6-31G*

	hartrees
Energy at 0K	-225.258277
Energy at 298.15K	-225.264068
HF Energy	-225.258277
Nuclear repulsion energy	123.140603

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'	3684	3534	18.29
2	A'	3566	3422	7.48
3	A'	1819	1746	363.02
4	A'	1673	1605	16.96
5	A'	1189	1141	4.51
6	A'	958	920	7.79
7	A'	758	727	44.75
8	A'	551	529	78.60
9	A'	482	463	150.64
10	A'	439	421	218.93
11	A"	3682	3532	32.28
12	A"	3557	3413	22.61
13	A"	1658	1591	175.40
14	A"	1429	1371	210.74
15	A"	1025	983	23.24
16	A"	559	536	32.82
17	A"	437	419	103.31
18	A"	201	193	36.07

Unscaled Zero Point Vibrational Energy (zpe) 13833.4 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 13271.8 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
0.37105	0.34190	0.17901

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	0.007	0.140	0.000
O2	0.042	1.365	0.000
N3	0.042	-0.608	1.168
N4	0.042	-0.608	-1.168
H5	-0.171	-0.069	1.997
H6	-0.309	-1.558	1.174
H7	-0.171	-0.069	-1.997
H8	-0.309	-1.558	-1.174

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2253	1.3875	1.3875	2.0157	2.0884	2.0157	2.0884
O2	1.2253		2.2928	2.2928	2.4677	3.1692	2.4677	3.1692
N3	1.3875	2.2928		2.3359	1.0114	1.0123	3.2174	2.5518
N4	1.3875	2.2928	2.3359		3.2174	2.5518	1.0114	1.0123
H5	2.0157	2.4677	1.0114	3.2174		1.7062	3.9937	3.5059
H6	2.0884	3.1692	1.0123	2.5518	1.7062		3.5059	2.3489
H7	2.0157	2.4677	3.2174	1.0114	3.9937	3.5059		1.7062
H8	2.0884	3.1692	2.5518	1.0123	3.5059	2.3489	1.7062

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.405	C1	N3	H6	120.163
C1	N4	H7	113.405	C1	N4	H8	120.163
O2	C1	N3	122.567	O2	C1	N4	122.567
N3	C1	N4	114.654	H5	N3	H6	114.941
H7	N4	H8	114.941

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.698
2	O	-0.519
3	N	-0.769
4	N	-0.769
5	H	0.353
6	H	0.327
7	H	0.353
8	H	0.327

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

	x	y	z	Total
	-2.390	-4.061	0.000	4.712
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	1.985	0.187	0.000
y	0.187	4.905	0.000
z	0.000	0.000	4.768

<r²> (average value of r²) Å²

<r²>	68.887
(<r²>)^1/2	8.300

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at TPSSh/6-31G*

	hartrees
Energy at 0K	-225.257105
Energy at 298.15K
HF Energy	-225.257105
Nuclear repulsion energy	123.331529

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	3738	3586	31.42
2	A₁	3609	3462	3.68
3	A₁	1815	1741	407.97
4	A₁	1655	1587	0.38
5	A₁	1150	1103	0.24
6	A₁	972	933	6.59
7	A₁	466	447	3.35
8	A₂	368	353	0.00
9	A₂	456i	437i	0.00
10	B₁	758	727	9.99
11	B₁	575	551	11.27
12	B₁	349i	335i	570.53
13	B₂	3736	3584	46.44
14	B₂	3599	3453	42.85
15	B₂	1648	1581	256.17
16	B₂	1435	1376	230.62
17	B₂	986	946	13.10
18	B₂	548	526	14.50

Unscaled Zero Point Vibrational Energy (zpe) 13125.6 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 12592.7 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
0.37161	0.34472	0.17883

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	0.142
O2	0.000	1.369
N3	1.161	-0.601
N4	-1.161	-0.601
H5	2.029	-0.089
H6	1.193	-1.609
H7	-2.029	-0.089
H8	-1.193	-1.609

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2267	1.3780	1.3780	2.0426	2.1188	2.0426	2.1188
O2	1.2267		2.2861	2.2861	2.4991	3.2078	2.4991	3.2078
N3	1.3780	2.2861		2.3215	1.0079	1.0087	3.2308	2.5606
N4	1.3780	2.2861	2.3215		3.2308	2.5606	1.0079	1.0087
H5	2.0426	2.4991	1.0079	3.2308		1.7343	4.0588	3.5626
H6	2.1188	3.2078	1.0087	2.5606	1.7343		3.5626	2.3861
H7	2.0426	2.4991	3.2308	1.0079	4.0588	3.5626		1.7343
H8	2.1188	3.2078	2.5606	1.0087	3.5626	2.3861	1.7343

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.913	C1	N3	H6	124.451
C1	N4	H7	116.913	C1	N4	H8	124.451
O2	C1	N3	122.616	O2	C1	N4	122.616
N3	C1	N4	114.768	H5	N3	H6	118.636
H7	N4	H8	118.636

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.754
2	O	-0.539
3	N	-0.802
4	N	-0.802
5	H	0.359
6	H	0.335
7	H	0.359
8	H	0.335

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	-4.258	4.258
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	1.829	0.000	0.000
y	0.000	4.734	0.000
z	0.000	0.000	4.864

<r²> (average value of r²) Å²

<r²>	68.741
(<r²>)^1/2	8.291

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)