CCCBDB calculation results Page

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 mPW1PW91/6-31G**

	hartrees
Energy at 0K	-225.216799
Energy at 298.15K	-225.222995
HF Energy	-225.216799
Nuclear repulsion energy	123.907343

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3757	3575	37.48
2	A	3633	3457	2.78
3	A	1869	1779	382.46
4	A	1643	1563	0.69
5	A	1190	1133	2.01
6	A	977	929	7.12
7	A	589	561	79.75
8	A	474	451	3.63
9	A	393	374	73.91
10	B	3757	3575	32.57
11	B	3629	3453	48.30
12	B	1651	1571	231.48
13	B	1447	1377	186.38
14	B	1061	1009	17.95
15	B	794	756	102.81
16	B	584	555	124.58
17	B	551	524	171.62
18	B	451	430	130.47

Unscaled Zero Point Vibrational Energy (zpe) 14225.1 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 13535.2 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 mPW1PW91/6-31G**

A	B	C
0.37330	0.34784	0.18173

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

Geometric Data calculated at mPW1PW91/6-31G**

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	1.359
N3	-0.120	1.151	-0.612
N4	0.120	-1.151	-0.612
H5	0.000	1.987	-0.064
H6	0.336	1.171	-1.511
H7	0.000	-1.987	-0.064
H8	-0.336	-1.171	-1.511

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2167	1.3816	1.3816	1.9977	2.0536	1.9977	2.0536
O2	1.2167		2.2859	2.2859	2.4439	3.1177	2.4439	3.1177
N3	1.3816	2.2859		2.3147	1.0070	1.0075	3.1880	2.4996
N4	1.3816	2.2859	2.3147		3.1880	2.4996	1.0070	1.0075
H5	1.9977	2.4439	1.0070	3.1880		1.6946	3.9742	3.4903
H6	2.0536	3.1177	1.0075	2.4996	1.6946		3.4903	2.4371
H7	1.9977	2.4439	3.1880	1.0070	3.9742	3.4903		1.6946
H8	2.0536	3.1177	2.4996	1.0075	3.4903	2.4371	1.6946

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.573	C1	N3	H6	117.683
C1	N4	H7	112.573	C1	N4	H8	117.683
O2	C1	N3	123.103	O2	C1	N4	123.103
N3	C1	N4	113.794	H5	N3	H6	114.535
H7	N4	H8	114.535

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.682
2	O	-0.518
3	N	-0.665
4	N	-0.665
5	H	0.300
6	H	0.283
7	H	0.300
8	H	0.283

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	-3.615	3.615
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.890	2.627	0.000
y	2.627	-16.668	0.000
z	0.000	0.000	-24.428

Traceless
	x	y	z
x	-4.342	2.627	0.000
y	2.627	7.991	0.000
z	0.000	0.000	-3.649

Polar
3z²-r²	-7.298
x²-y²	-8.222
xy	2.627
xz	0.000
yz	0.000

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

	x	y	z
x	2.078	-0.086	0.000
y	-0.086	4.579	0.000
z	0.000	0.000	4.749

<r²> (average value of r²) Å²

<r²>	68.073
(<r²>)^1/2	8.251

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-225.216437
Energy at 298.15K	-225.221905
HF Energy	-225.216437
Nuclear repulsion energy	123.948911

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3791	3607	41.39
2	A'	3660	3483	10.07
3	A'	1860	1770	406.73
4	A'	1651	1571	14.62
5	A'	1182	1124	1.83
6	A'	984	936	7.80
7	A'	779	741	36.88
8	A'	557	530	35.72
9	A'	481	458	16.78
10	A'	374	355	431.60
11	A"	3789	3605	39.58
12	A"	3651	3474	47.84
13	A"	1644	1564	262.88
14	A"	1450	1380	182.42
15	A"	1022	972	14.35
16	A"	572	544	23.86
17	A"	417	396	51.72
18	A"	37	35	45.24

Unscaled Zero Point Vibrational Energy (zpe) 13949.4 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 13272.9 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 mPW1PW91/6-31G**

A	B	C
0.37630	0.34656	0.18115

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.139	0.000
O2	0.034	1.357	0.000
N3	0.034	-0.602	1.160
N4	0.034	-0.602	-1.160
H5	-0.145	-0.069	1.994
H6	-0.252	-1.565	1.172
H7	-0.145	-0.069	-1.994
H8	-0.252	-1.565	-1.172

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2182	1.3763	1.3763	2.0102	2.0841	2.0102	2.0841
O2	1.2182		2.2761	2.2761	2.4578	3.1609	2.4578	3.1609
N3	1.3763	2.2761		2.3197	1.0050	1.0049	3.2029	2.5388
N4	1.3763	2.2761	2.3197		3.2029	2.5388	1.0050	1.0049
H5	2.0102	2.4578	1.0050	3.2029		1.7097	3.9871	3.5022
H6	2.0841	3.1609	1.0049	2.5388	1.7097		3.5022	2.3433
H7	2.0102	2.4578	3.2029	1.0050	3.9871	3.5022		1.7097
H8	2.0841	3.1609	2.5388	1.0049	3.5022	2.3433	1.7097

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.264	C1	N3	H6	121.356
C1	N4	H7	114.264	C1	N4	H8	121.356
O2	C1	N3	122.516	O2	C1	N4	122.516
N3	C1	N4	114.854	H5	N3	H6	116.563
H7	N4	H8	116.563

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.707
2	O	-0.530
3	N	-0.666
4	N	-0.666
5	H	0.302
6	H	0.276
7	H	0.302
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
	-1.607	-3.999	0.000	4.309
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.929	1.636	0.000
y	1.636	-23.721	0.000
z	0.000	0.000	-16.607

Traceless
	x	y	z
x	-4.765	1.636	0.000
y	1.636	-2.954	0.000
z	0.000	0.000	7.718

Polar
3z²-r²	15.437
x²-y²	-1.207
xy	1.636
xz	0.000
yz	0.000

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

	x	y	z
x	1.960	0.143	0.000
y	0.143	4.766	0.000
z	0.000	0.000	4.599

<r²> (average value of r²) Å²

<r²>	68.126
(<r²>)^1/2	8.254

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-225.215986
Energy at 298.15K
HF Energy	-225.215986
Nuclear repulsion energy	124.060293

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3827	3641	55.25
2	A₁	3687	3508	6.80
3	A₁	1855	1765	436.34
4	A₁	1639	1560	4.57
5	A₁	1156	1100	0.03
6	A₁	991	943	6.32
7	A₁	479	456	3.56
8	A₂	382	363	0.00
9	A₂	400i	381i	0.00
10	B₁	779	742	15.61
11	B₁	574	546	11.81
12	B₁	268i	255i	550.23
13	B₂	3825	3639	47.55
14	B₂	3678	3500	67.73
15	B₂	1641	1561	331.10
16	B₂	1454	1384	178.72
17	B₂	995	947	8.32
18	B₂	564	537	15.29

Unscaled Zero Point Vibrational Energy (zpe) 13429.4 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 12778.1 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 mPW1PW91/6-31G**

A	B	C
0.37669	0.34827	0.18096

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.140
O2	0.000	1.359
N3	1.155	-0.597
N4	-1.155	-0.597
H5	2.016	-0.082
H6	1.186	-1.599
H7	-2.016	-0.082
H8	-1.186	-1.599

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2195	1.3702	1.3702	2.0279	2.1046	2.0279	2.1046
O2	1.2195		2.2719	2.2719	2.4780	3.1871	2.4780	3.1871
N3	1.3702	2.2719		2.3106	1.0027	1.0025	3.2125	2.5466
N4	1.3702	2.2719	2.3106		3.2125	2.5466	1.0027	1.0025
H5	2.0279	2.4780	1.0027	3.2125		1.7290	4.0314	3.5427
H6	2.1046	3.1871	1.0025	2.5466	1.7290		3.5427	2.3717
H7	2.0279	2.4780	3.2125	1.0027	4.0314	3.5427		1.7290
H8	2.1046	3.1871	2.5466	1.0025	3.5427	2.3717	1.7290

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.579	C1	N3	H6	124.271
C1	N4	H7	116.579	C1	N4	H8	124.271
O2	C1	N3	122.525	O2	C1	N4	122.525
N3	C1	N4	114.949	H5	N3	H6	119.150
H7	N4	H8	119.150

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.740
2	O	-0.542
3	N	-0.684
4	N	-0.684
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	-4.306	4.306
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.268	0.000	0.000
y	0.000	-15.912	0.000
z	0.000	0.000	-23.226

Traceless
	x	y	z
x	-5.700	0.000	0.000
y	0.000	8.335	0.000
z	0.000	0.000	-2.636

Polar
3z²-r²	-5.272
x²-y²	-9.357
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	1.859	0.000	0.000
y	0.000	4.578	0.000
z	0.000	0.000	4.734

<r²> (average value of r²) Å²

<r²>	68.047
(<r²>)^1/2	8.249

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: mPW1PW91/6-31G**

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

	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: mPW1PW91/6-31G**

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)