	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: HF/LANL2DZ

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 HF/LANL2DZ

	hartrees
Energy at 0K	-223.932266
Energy at 298.15K	-223.938565
HF Energy	-223.932266
Nuclear repulsion energy	123.836087

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 HF/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4023	3620	90.04
2	A	3871	3483	11.85
3	A	1850	1665	455.53
4	A	1794	1614	188.89
5	A	1250	1125	14.49
6	A	1037	933	7.11
7	A	584	526	0.00
8	A	514	462	3.48
9	A	301	271	0.00
10	B	4020	3617	35.09
11	B	3865	3478	108.07
12	B	1797	1617	250.47
13	B	1576	1418	363.11
14	B	1131	1018	10.14
15	B	859	773	242.35
16	B	620	558	422.16
17	B	594	535	22.53
18	B	558	502	353.30

Unscaled Zero Point Vibrational Energy (zpe) 15121.4 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 13607.8 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 HF/LANL2DZ

A	B	C
0.37532	0.34574	0.17996

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.129
O2	0.000	0.000	1.366
N3	0.000	1.161	-0.596
N4	0.000	-1.161	-0.596
H5	-0.000	2.016	-0.091
H6	-0.001	1.184	-1.587
H7	0.000	-2.016	-0.091
H8	0.001	-1.184	-1.587

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2368	1.3689	1.3689	2.0276	2.0852	2.0276	2.0852
O2	1.2368		2.2800	2.2800	2.4872	3.1818	2.4872	3.1818
N3	1.3689	2.2800		2.3218	0.9927	0.9914	3.2163	2.5457
N4	1.3689	2.2800	2.3218		3.2163	2.5457	0.9927	0.9914
H5	2.0276	2.4872	0.9927	3.2163		1.7116	4.0311	3.5320
H6	2.0852	3.1818	0.9914	2.5457	1.7116		3.5320	2.3679
H7	2.0276	2.4872	3.2163	0.9927	4.0311	3.5320		1.7116
H8	2.0852	3.1818	2.5457	0.9914	3.5320	2.3679	1.7116

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.423	C1	N3	H6	123.333
C1	N4	H7	117.423	C1	N4	H8	123.333
O2	C1	N3	122.001	O2	C1	N4	122.001
N3	C1	N4	115.998	H5	N3	H6	119.245
H7	N4	H8	119.245

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	0.595
2	O	-0.485
3	N	-0.808
4	N	-0.808
5	H	0.394
6	H	0.359
7	H	0.394
8	H	0.359

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	-5.279	5.279
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.458	-0.005	0.000
y	-0.005	-16.418	0.000
z	0.000	0.000	-25.799

Traceless
	x	y	z
x	-5.349	-0.005	0.000
y	-0.005	9.710	0.000
z	0.000	0.000	-4.361

Polar
3z²-r²	-8.723
x²-y²	-10.040
xy	-0.005
xz	0.000
yz	0.000

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

	x	y	z
x	1.889	-0.000	0.000
y	-0.000	3.827	0.000
z	0.000	0.000	4.504

<r²> (average value of r²) Å²

<r²>	69.155
(<r²>)^1/2	8.316

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-223.932266
Energy at 298.15K	-223.938565
HF Energy	-223.932266
Nuclear repulsion energy	123.836754

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 HF/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4023	3620	90.03
2	A'	3871	3483	11.88
3	A'	1850	1665	452.87
4	A'	1793	1614	191.37
5	A'	1250	1125	14.57
6	A'	1037	933	7.07
7	A'	860	774	242.49
8	A'	620	558	423.31
9	A'	558	503	351.91
10	A'	514	462	3.48
11	A"	4019	3617	35.10
12	A"	3865	3478	108.06
13	A"	1797	1617	250.72
14	A"	1576	1419	363.00
15	A"	1131	1018	10.10
16	A"	594	535	22.53
17	A"	584	526	0.00
18	A"	301	271	0.00

Unscaled Zero Point Vibrational Energy (zpe) 15121.8 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 13608.1 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 HF/LANL2DZ

A	B	C
0.37529	0.34578	0.17997

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.129	0.000
O2	0.000	1.366	0.000
N3	0.000	-0.596	1.161
N4	0.000	-0.596	-1.161
H5	0.000	-0.091	2.015
H6	-0.001	-1.587	1.184
H7	0.000	-0.091	-2.015
H8	-0.001	-1.587	-1.184

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2369	1.3688	1.3688	2.0275	2.0852	2.0275	2.0852
O2	1.2369		2.2800	2.2800	2.4872	3.1819	2.4872	3.1819
N3	1.3688	2.2800		2.3217	0.9927	0.9914	3.2162	2.5457
N4	1.3688	2.2800	2.3217		3.2162	2.5457	0.9927	0.9914
H5	2.0275	2.4872	0.9927	3.2162		1.7116	4.0309	3.5319
H6	2.0852	3.1819	0.9914	2.5457	1.7116		3.5319	2.3680
H7	2.0275	2.4872	3.2162	0.9927	4.0309	3.5319		1.7116
H8	2.0852	3.1819	2.5457	0.9914	3.5319	2.3680	1.7116

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.421	C1	N3	H6	123.340
C1	N4	H7	117.421	C1	N4	H8	123.340
O2	C1	N3	122.002	O2	C1	N4	122.002
N3	C1	N4	115.997	H5	N3	H6	119.239
H7	N4	H8	119.239

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	0.595
2	O	-0.485
3	N	-0.807
4	N	-0.807
5	H	0.394
6	H	0.359
7	H	0.394
8	H	0.359

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

	x	y	z	Total
	-0.003	-5.280	0.000	5.280
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.458	0.004	0.000
y	0.004	-25.800	0.000
z	0.000	0.000	-16.418

Traceless
	x	y	z
x	-5.349	0.004	0.000
y	0.004	-4.363	0.000
z	0.000	0.000	9.711

Polar
3z²-r²	19.423
x²-y²	-0.657
xy	0.004
xz	0.000
yz	0.000

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

	x	y	z
x	1.889	0.000	0.000
y	0.000	4.504	0.000
z	0.000	0.000	3.827

<r²> (average value of r²) Å²

<r²>	69.154
(<r²>)^1/2	8.316

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-223.932266
Energy at 298.15K	-223.938563
HF Energy	-223.932266
Nuclear repulsion energy	123.831353

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 HF/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4023	3620	90.06
2	A₁	3871	3483	11.78
3	A₁	1850	1665	455.56
4	A₁	1794	1614	188.72
5	A₁	1250	1125	14.47
6	A₁	1036	933	7.14
7	A₁	514	462	3.48
8	A₂	584	525	0.00
9	A₂	301	271	0.00
10	B₁	859	773	241.97
11	B₁	620	558	421.84
12	B₁	558	502	354.05
13	B₂	4020	3617	35.06
14	B₂	3865	3478	108.19
15	B₂	1797	1617	250.22
16	B₂	1576	1418	363.26
17	B₂	1131	1018	10.16
18	B₂	594	535	22.54

Unscaled Zero Point Vibrational Energy (zpe) 15120.5 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 13606.9 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 HF/LANL2DZ

A	B	C
0.37538	0.34562	0.17994

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.129
O2	0.000	1.366
N3	1.161	-0.596
N4	-1.161	-0.596
H5	2.016	-0.091
H6	1.184	-1.587
H7	-2.016	-0.091
H8	-1.184	-1.587

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2368	1.3690	1.3690	2.0277	2.0852	2.0277	2.0852
O2	1.2368		2.2799	2.2799	2.4872	3.1818	2.4872	3.1818
N3	1.3690	2.2799		2.3223	0.9927	0.9913	3.2167	2.5461
N4	1.3690	2.2799	2.3223		3.2167	2.5461	0.9927	0.9913
H5	2.0277	2.4872	0.9927	3.2167		1.7116	4.0314	3.5324
H6	2.0852	3.1818	0.9913	2.5461	1.7116		3.5324	2.3684
H7	2.0277	2.4872	3.2167	0.9927	4.0314	3.5324		1.7116
H8	2.0852	3.1818	2.5461	0.9913	3.5324	2.3684	1.7116

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.429	C1	N3	H6	123.324
C1	N4	H7	117.429	C1	N4	H8	123.324
O2	C1	N3	121.990	O2	C1	N4	121.990
N3	C1	N4	116.021	H5	N3	H6	119.247
H7	N4	H8	119.247

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	0.595
2	O	-0.485
3	N	-0.808
4	N	-0.808
5	H	0.394
6	H	0.359
7	H	0.394
8	H	0.359

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	-5.279	5.279
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.458	0.000	0.000
y	0.000	-16.417	0.000
z	0.000	0.000	-25.799

Traceless
	x	y	z
x	-5.350	0.000	0.000
y	0.000	9.712	0.000
z	0.000	0.000	-4.362

Polar
3z²-r²	-8.724
x²-y²	-10.042
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	1.889	0.000	0.000
y	0.000	3.828	0.000
z	0.000	0.000	4.503

<r²> (average value of r²) Å²

<r²>	69.161
(<r²>)^1/2	8.316

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: HF/LANL2DZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)