	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: BLYP/6-31+G**

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 BLYP/6-31+G**

	hartrees
Energy at 0K	-225.230807
Energy at 298.15K	-225.236817
HF Energy	-225.230807
Nuclear repulsion energy	122.069609

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 BLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3591	3572	26.21
2	A	3472	3453	1.59
3	A	1713	1704	430.35
4	A	1588	1579	3.08
5	A	1137	1131	3.63
6	A	912	907	9.11
7	A	544	541	73.52
8	A	460	457	2.21
9	A	353	351	62.64
10	B	3591	3572	36.14
11	B	3465	3447	30.07
12	B	1587	1579	173.65
13	B	1353	1345	234.30
14	B	1003	997	33.29
15	B	731	727	47.83
16	B	557	554	110.09
17	B	524	521	160.70
18	B	437	435	149.30

Unscaled Zero Point Vibrational Energy (zpe) 13508.7 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 13437.1 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 BLYP/6-31+G**

A	B	C
0.36322	0.33655	0.17613

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

Geometric Data calculated at BLYP/6-31+G**

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	1.379
N3	-0.121	1.171	-0.619
N4	0.121	-1.171	-0.619
H5	0.000	2.020	-0.069
H6	0.310	1.198	-1.542
H7	0.000	-2.020	-0.069
H8	-0.310	-1.198	-1.542

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2374	1.4011	1.4011	2.0306	2.0893	2.0306	2.0893
O2	1.2374		2.3187	2.3187	2.4854	3.1723	2.4854	3.1723
N3	1.4011	2.3187		2.3535	1.0184	1.0194	3.2393	2.5488
N4	1.4011	2.3187	2.3535		3.2393	2.5488	1.0184	1.0194
H5	2.0306	2.4854	1.0184	3.2393		1.7145	4.0391	3.5518
H6	2.0893	3.1723	1.0194	2.5488	1.7145		3.5518	2.4744
H7	2.0306	2.4854	3.2393	1.0184	4.0391	3.5518		1.7145
H8	2.0893	3.1723	2.5488	1.0194	3.5518	2.4744	1.7145

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.173	C1	N3	H6	118.504
C1	N4	H7	113.173	C1	N4	H8	118.504
O2	C1	N3	122.871	O2	C1	N4	122.871
N3	C1	N4	114.259	H5	N3	H6	114.564
H7	N4	H8	114.564

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	0.454
2	O	-0.518
3	N	-0.554
4	N	-0.554
5	H	0.306
6	H	0.280
7	H	0.306
8	H	0.280

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	-3.852	3.852
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.653	2.530	0.000
y	2.530	-17.806	0.000
z	0.000	0.000	-26.054

Traceless
	x	y	z
x	-4.724	2.530	0.000
y	2.530	8.548	0.000
z	0.000	0.000	-3.825

Polar
3z²-r²	-7.649
x²-y²	-8.848
xy	2.530
xz	0.000
yz	0.000

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

	x	y	z
x	3.847	-0.146	0.000
y	-0.146	5.962	0.000
z	0.000	0.000	6.212

<r²> (average value of r²) Å²

<r²>	70.747
(<r²>)^1/2	8.411

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at BLYP/6-31+G**

	hartrees
Energy at 0K	-225.229514
Energy at 298.15K	-225.235078
HF Energy	-225.229514
Nuclear repulsion energy	122.112533

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 BLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3617	3598	26.78
2	A'	3492	3473	4.72
3	A'	1705	1696	455.48
4	A'	1593	1585	12.49
5	A'	1129	1123	3.40
6	A'	919	914	10.70
7	A'	724	721	10.91
8	A'	530	528	36.00
9	A'	464	461	14.78
10	A'	378	376	375.13
11	A"	3615	3596	45.20
12	A"	3481	3462	29.60
13	A"	1579	1570	189.21
14	A"	1357	1350	241.64
15	A"	973	968	29.80
16	A"	548	545	18.47
17	A"	387	385	59.65
18	A"	163	162	34.67

Unscaled Zero Point Vibrational Energy (zpe) 13326.3 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 13255.6 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 BLYP/6-31+G**

A	B	C
0.36587	0.33543	0.17573

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

Geometric Data calculated at BLYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.139	0.000
O2	0.036	1.377	0.000
N3	0.036	-0.610	1.179
N4	0.036	-0.610	-1.179
H5	-0.148	-0.073	2.023
H6	-0.257	-1.584	1.195
H7	-0.148	-0.073	-2.023
H8	-0.257	-1.584	-1.195

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2388	1.3967	1.3967	2.0397	2.1124	2.0397	2.1124
O2	1.2388		2.3101	2.3101	2.4958	3.2062	2.4958	3.2062
N3	1.3967	2.3101		2.3580	1.0168	1.0175	3.2518	2.5826
N4	1.3967	2.3101	2.3580		3.2518	2.5826	1.0168	1.0175
H5	2.0397	2.4958	1.0168	3.2518		1.7264	4.0459	3.5564
H6	2.1124	3.2062	1.0175	2.5826	1.7264		3.5564	2.3895
H7	2.0397	2.4958	3.2518	1.0168	4.0459	3.5564		1.7264
H8	2.1124	3.2062	2.5826	1.0175	3.5564	2.3895	1.7264

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.451	C1	N3	H6	121.293
C1	N4	H7	114.451	C1	N4	H8	121.293
O2	C1	N3	122.336	O2	C1	N4	122.336
N3	C1	N4	115.158	H5	N3	H6	116.131
H7	N4	H8	116.131

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.477
2	O	-0.532
3	N	-0.547
4	N	-0.547
5	H	0.307
6	H	0.267
7	H	0.307
8	H	0.267

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

	x	y	z	Total
	-1.528	-4.153	0.000	4.425
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.651	1.669	0.000
y	1.669	-25.487	0.000
z	0.000	0.000	-17.870

Traceless
	x	y	z
x	-4.972	1.669	0.000
y	1.669	-3.227	0.000
z	0.000	0.000	8.199

Polar
3z²-r²	16.398
x²-y²	-1.163
xy	1.669
xz	0.000
yz	0.000

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

	x	y	z
x	3.831	0.046	0.000
y	0.046	6.154	0.000
z	0.000	0.000	5.991

<r²> (average value of r²) Å²

<r²>	70.793
(<r²>)^1/2	8.414

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at BLYP/6-31+G**

	hartrees
Energy at 0K	-225.228979
Energy at 298.15K
HF Energy	-225.228979
Nuclear repulsion energy	122.233330

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 BLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3655	3636	35.63
2	A₁	3519	3501	3.32
3	A₁	1700	1691	499.71
4	A₁	1581	1573	1.07
5	A₁	1102	1096	0.31
6	A₁	928	923	10.02
7	A₁	462	460	3.42
8	A₂	340	339	0.00
9	A₂	370i	368i	0.00
10	B₁	725	721	1.13
11	B₁	546	543	9.48
12	B₁	275i	273i	466.86
13	B₂	3653	3633	55.04
14	B₂	3508	3489	43.88
15	B₂	1572	1563	242.02
16	B₂	1361	1354	266.30
17	B₂	946	941	20.52
18	B₂	542	539	10.76

Unscaled Zero Point Vibrational Energy (zpe) 12748.3 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 12680.8 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 BLYP/6-31+G**

A	B	C
0.36634	0.33713	0.17556

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

Geometric Data calculated at BLYP/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.139
O2	0.000	1.380
N3	1.174	-0.605
N4	-1.174	-0.605
H5	2.046	-0.086
H6	1.209	-1.619
H7	-2.046	-0.086
H8	-1.209	-1.619

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2402	1.3901	1.3901	2.0582	2.1337	2.0582	2.1337
O2	1.2402		2.3055	2.3055	2.5164	3.2329	2.5164	3.2329
N3	1.3901	2.3055		2.3486	1.0143	1.0149	3.2617	2.5901
N4	1.3901	2.3055	2.3486		3.2617	2.5901	1.0143	1.0149
H5	2.0582	2.5164	1.0143	3.2617		1.7467	4.0918	3.5978
H6	2.1337	3.2329	1.0149	2.5901	1.7467		3.5978	2.4178
H7	2.0582	2.5164	3.2617	1.0143	4.0918	3.5978		1.7467
H8	2.1337	3.2329	2.5901	1.0149	3.5978	2.4178	1.7467

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.882	C1	N3	H6	124.306
C1	N4	H7	116.882	C1	N4	H8	124.306
O2	C1	N3	122.353	O2	C1	N4	122.353
N3	C1	N4	115.294	H5	N3	H6	118.812
H7	N4	H8	118.812

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.547
2	O	-0.560
3	N	-0.581
4	N	-0.581
5	H	0.311
6	H	0.276
7	H	0.311
8	H	0.276

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	-4.469	4.469
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.056	0.000	0.000
y	0.000	-17.213	0.000
z	0.000	0.000	-25.008

Traceless
	x	y	z
x	-5.945	0.000	0.000
y	0.000	8.819	0.000
z	0.000	0.000	-2.874

Polar
3z²-r²	-5.748
x²-y²	-9.843
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	3.785	0.000	0.000
y	0.000	5.935	0.000
z	0.000	0.000	6.048

<r²> (average value of r²) Å²

<r²>	70.738
(<r²>)^1/2	8.411

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: BLYP/6-31+G**

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)