	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: G4

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 G4

	hartrees
Energy at 0K	-225.167271
Energy at 298.15K	-225.161894
HF Energy	-225.285278
Nuclear repulsion energy	123.640390

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3690	3561	27.40
2	A	3578	3453	2.27
3	A	1830	1766	346.16
4	A	1629	1572	0.41
5	A	1183	1142	3.15
6	A	951	917	6.06
7	A	589	569	76.56
8	A	471	454	1.65
9	A	388	375	60.08
10	B	3689	3560	26.21
11	B	3573	3448	38.01
12	B	1629	1572	165.27
13	B	1411	1362	187.59
14	B	1048	1011	23.19
15	B	786	758	71.64
16	B	581	561	117.91
17	B	541	522	149.51
18	B	448	432	102.19

Unscaled Zero Point Vibrational Energy (zpe) 14007.4 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 13517.2 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 B3LYP/6-31G(2df,p)

A	B	C
0.37183	0.34573	0.18083

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

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	1.361
N3	-0.135	1.154	-0.614
N4	0.135	-1.154	-0.614
H5	0.000	1.993	-0.071
H6	0.316	1.171	-1.517
H7	0.000	-1.993	-0.071
H8	-0.316	-1.171	-1.517

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2133	1.3886	1.3886	2.0054	2.0587	2.0054	2.0587
O2	1.2133		2.2907	2.2907	2.4544	3.1221	2.4544	3.1221
N3	1.3886	2.2907		2.3231	1.0087	1.0090	3.1964	2.5000
N4	1.3886	2.2907	2.3231		3.1964	2.5000	1.0087	1.0090
H5	2.0054	2.4544	1.0087	3.1964		1.6927	3.9869	3.4927
H6	2.0587	3.1221	1.0090	2.5000	1.6927		3.4927	2.4247
H7	2.0054	2.4544	3.1964	1.0087	3.9869	3.4927		1.6927
H8	2.0587	3.1221	2.5000	1.0090	3.4927	2.4247	1.6927

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.185	C1	N3	H6	118.307
C1	N4	H7	113.185	C1	N4	H8	118.307
O2	C1	N3	123.324	O2	C1	N4	123.324
N3	C1	N4	113.352	H5	N3	H6	114.545
H7	N4	H8	114.545

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.412
2	O	-0.367
3	N	-0.535
4	N	-0.535
5	H	0.262
6	H	0.251
7	H	0.262
8	H	0.251

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	-3.488	3.488
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	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	68.389
(<r²>)^1/2	8.270

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at G4

	hartrees
Energy at 0K	-225.166564
Energy at 298.15K	-225.172616
HF Energy	-225.283655
Nuclear repulsion energy	123.698061

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3719	3589	29.15
2	A'	3601	3475	7.34
3	A'	1820	1756	361.85
4	A'	1639	1581	13.23
5	A'	1178	1137	3.36
6	A'	958	925	8.81
7	A'	775	748	28.50
8	A'	546	527	35.04
9	A'	480	463	33.53
10	A'	415	400	299.72
11	A"	3717	3587	31.84
12	A"	3591	3466	37.31
13	A"	1620	1563	180.45
14	A"	1415	1365	191.41
15	A"	1014	979	20.78
16	A"	570	550	27.28
17	A"	422	407	71.99
18	A"	186	179	41.10

Unscaled Zero Point Vibrational Energy (zpe) 13832.6 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 13348.5 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 B3LYP/6-31G(2df,p)

A	B	C
0.37480	0.34447	0.18045

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	0.143	0.000
O2	0.039	1.358	0.000
N3	0.039	-0.605	1.164
N4	0.039	-0.605	-1.164
H5	-0.166	-0.073	1.994
H6	-0.286	-1.558	1.166
H7	-0.166	-0.073	-1.994
H8	-0.286	-1.558	-1.166

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2150	1.3837	1.3837	2.0132	2.0832	2.0132	2.0832
O2	1.2150		2.2816	2.2816	2.4626	3.1568	2.4626	3.1568
N3	1.3837	2.2816		2.3277	1.0069	1.0068	3.2088	2.5382
N4	1.3837	2.2816	2.3277		3.2088	2.5382	1.0069	1.0068
H5	2.0132	2.4626	1.0069	3.2088		1.7044	3.9880	3.4937
H6	2.0832	3.1568	1.0068	2.5382	1.7044		3.4937	2.3322
H7	2.0132	2.4626	3.2088	1.0069	3.9880	3.4937		1.7044
H8	2.0832	3.1568	2.5382	1.0068	3.4937	2.3322	1.7044

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.380	C1	N3	H6	121.593
C1	N4	H7	114.380	C1	N4	H8	121.593
O2	C1	N3	122.946	O2	C1	N4	122.946
N3	C1	N4	113.851	H5	N3	H6	115.988
H7	N4	H8	115.988

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.426
2	O	-0.377
3	N	-0.532
4	N	-0.532
5	H	0.263
6	H	0.245
7	H	0.263
8	H	0.245

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

	x	y	z	Total
	-1.596	-3.763	0.000	4.087
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	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	68.422
(<r²>)^1/2	8.272

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at G4

	hartrees
Energy at 0K	-225.167084
Energy at 298.15K	-225.162137
HF Energy	-225.282823
Nuclear repulsion energy	123.888179

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3770	3638	42.93
2	A₁	3639	3511	5.78
3	A₁	1812	1749	394.18
4	A₁	1624	1568	3.16
5	A₁	1144	1104	0.50
6	A₁	968	934	7.83
7	A₁	476	459	3.38
8	A₂	375	362	0.00
9	A₂	410i	395i	0.00
10	B₁	777	749	8.14
11	B₁	571	551	8.62
12	B₁	313i	302i	423.20
13	B₂	3768	3636	40.90
14	B₂	3629	3502	58.30
15	B₂	1615	1558	245.53
16	B₂	1421	1371	205.01
17	B₂	982	947	13.62
18	B₂	561	541	14.52

Unscaled Zero Point Vibrational Energy (zpe) 13203.4 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 12741.3 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 B3LYP/6-31G(2df,p)

A	B	C
0.37555	0.34705	0.18037

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.144
O2	0.000	1.361
N3	1.157	-0.598
N4	-1.157	-0.598
H5	2.022	-0.089
H6	1.184	-1.601
H7	-2.022	-0.089
H8	-1.184	-1.601

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2169	1.3748	1.3748	2.0354	2.1086	2.0354	2.1086
O2	1.2169		2.2753	2.2753	2.4882	3.1897	2.4882	3.1897
N3	1.3748	2.2753		2.3146	1.0034	1.0032	3.2198	2.5468
N4	1.3748	2.2753	2.3146		3.2198	2.5468	1.0034	1.0032
H5	2.0354	2.4882	1.0034	3.2198		1.7287	4.0440	3.5444
H6	2.1086	3.1897	1.0032	2.5468	1.7287		3.5444	2.3675
H7	2.0354	2.4882	3.2198	1.0034	4.0440	3.5444		1.7287
H8	2.1086	3.1897	2.5468	1.0032	3.5444	2.3675	1.7287

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.711	C1	N3	H6	124.378
C1	N4	H7	116.711	C1	N4	H8	124.378
O2	C1	N3	122.851	O2	C1	N4	122.851
N3	C1	N4	114.297	H5	N3	H6	118.910
H7	N4	H8	118.910

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.449
2	O	-0.391
3	N	-0.541
4	N	-0.541
5	H	0.265
6	H	0.247
7	H	0.265
8	H	0.247

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	-4.136	4.136
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	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	68.292
(<r²>)^1/2	8.264

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: G4

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)