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/cc-pVDZ

	hartrees
Energy at 0K	-225.227024
Energy at 298.15K	-225.233252
HF Energy	-225.227024
Nuclear repulsion energy	123.767082

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3707	3553	34.29
2	A	3590	3440	1.82
3	A	1863	1785	385.03
4	A	1611	1544	0.60
5	A	1187	1138	3.83
6	A	974	933	7.64
7	A	617	592	87.62
8	A	474	454	1.03
9	A	393	377	70.60
10	B	3707	3553	29.58
11	B	3586	3437	41.81
12	B	1623	1555	206.72
13	B	1439	1379	170.39
14	B	1063	1019	21.05
15	B	802	768	89.22
16	B	587	562	124.13
17	B	552	529	159.48
18	B	445	426	68.03

Unscaled Zero Point Vibrational Energy (zpe) 14109.7 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 13521.3 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 mPW1PW91/cc-pVDZ

A	B	C
0.37249	0.34717	0.18167

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

Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.144
O2	0.000	0.000	1.359
N3	-0.142	1.150	-0.615
N4	0.142	-1.150	-0.615
H5	0.000	1.988	-0.063
H6	0.348	1.167	-1.501
H7	0.000	-1.988	-0.063
H8	-0.348	-1.167	-1.501

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2146	1.3850	1.3850	1.9983	2.0470	1.9983	2.0470
O2	1.2146		2.2884	2.2884	2.4435	3.1083	2.4435	3.1083
N3	1.3850	2.2884		2.3175	1.0130	1.0132	3.1889	2.4895
N4	1.3850	2.2884	2.3175		3.1889	2.4895	1.0130	1.0132
H5	1.9983	2.4435	1.0130	3.1889		1.6923	3.9751	3.4845
H6	2.0470	3.1083	1.0132	2.4895	1.6923		3.4845	2.4359
H7	1.9983	2.4435	3.1889	1.0130	3.9751	3.4845		1.6923
H8	2.0470	3.1083	2.4895	1.0132	3.4845	2.4359	1.6923

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	111.940	C1	N3	H6	116.335
C1	N4	H7	111.940	C1	N4	H8	116.335
O2	C1	N3	123.215	O2	C1	N4	123.215
N3	C1	N4	113.571	H5	N3	H6	113.268
H7	N4	H8	113.268

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.184
2	O	-0.299
3	N	-0.168
4	N	-0.168
5	H	0.119
6	H	0.107
7	H	0.119
8	H	0.107

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	-3.511	3.511
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.656	2.566	0.000
y	2.566	-16.951	0.000
z	0.000	0.000	-24.546

Traceless
	x	y	z
x	-3.908	2.566	0.000
y	2.566	7.651	0.000
z	0.000	0.000	-3.743

Polar
3z²-r²	-7.486
x²-y²	-7.706
xy	2.566
xz	0.000
yz	0.000

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

	x	y	z
x	2.244	-0.067	0.000
y	-0.067	4.690	0.000
z	0.000	0.000	4.724

<r²> (average value of r²) Å²

<r²>	68.134
(<r²>)^1/2	8.254

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at mPW1PW91/cc-pVDZ

	hartrees
Energy at 0K	-225.226536
Energy at 298.15K	-225.232394
HF Energy	-225.226536
Nuclear repulsion energy	123.791851

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3737	3581	36.39
2	A'	3613	3462	9.95
3	A'	1852	1774	404.45
4	A'	1619	1551	15.20
5	A'	1180	1131	4.10
6	A'	981	940	8.35
7	A'	786	753	37.32
8	A'	548	525	54.69
9	A'	484	464	65.88
10	A'	436	418	247.02
11	A"	3735	3579	35.14
12	A"	3604	3453	37.86
13	A"	1615	1548	238.74
14	A"	1441	1381	157.20
15	A"	1028	985	18.63
16	A"	578	554	29.83
17	A"	445	427	86.63
18	A"	205	196	33.59

Unscaled Zero Point Vibrational Energy (zpe) 13942.3 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 13360.9 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/cc-pVDZ

A	B	C
0.37543	0.34563	0.18113

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

Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.140	0.000
O2	0.042	1.356	0.000
N3	0.042	-0.605	1.162
N4	0.042	-0.605	-1.162
H5	-0.180	-0.065	1.987
H6	-0.318	-1.549	1.159
H7	-0.180	-0.065	-1.987
H8	-0.318	-1.549	-1.159

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2164	1.3805	1.3805	2.0068	2.0748	2.0068	2.0748
O2	1.2164		2.2792	2.2792	2.4530	3.1485	2.4530	3.1485
N3	1.3805	2.2792		2.3236	1.0112	1.0108	3.2028	2.5314
N4	1.3805	2.2792	2.3236		3.2028	2.5314	1.0112	1.0108
H5	2.0068	2.4530	1.0112	3.2028		1.7053	3.9744	3.4815
H6	2.0748	3.1485	1.0108	2.5314	1.7053		3.4815	2.3180
H7	2.0068	2.4530	3.2028	1.0112	3.9744	3.4815		1.7053
H8	2.0748	3.1485	2.5314	1.0108	3.4815	2.3180	1.7053

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.185	C1	N3	H6	119.573
C1	N4	H7	113.185	C1	N4	H8	119.573
O2	C1	N3	122.602	O2	C1	N4	122.602
N3	C1	N4	114.623	H5	N3	H6	114.993
H7	N4	H8	114.993

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.192
2	O	-0.309
3	N	-0.160
4	N	-0.160
5	H	0.120
6	H	0.098
7	H	0.120
8	H	0.098

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

	x	y	z	Total
	-1.779	-3.835	0.000	4.227
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.522	1.812	0.000
y	1.812	-23.984	0.000
z	0.000	0.000	-17.094

Traceless
	x	y	z
x	-3.983	1.812	0.000
y	1.812	-3.176	0.000
z	0.000	0.000	7.159

Polar
3z²-r²	14.318
x²-y²	-0.538
xy	1.812
xz	0.000
yz	0.000

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

	x	y	z
x	2.162	0.184	0.000
y	0.184	4.744	0.000
z	0.000	0.000	4.697

<r²> (average value of r²) Å²

<r²>	68.205
(<r²>)^1/2	8.259

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at mPW1PW91/cc-pVDZ

	hartrees
Energy at 0K	-225.225350
Energy at 298.15K
HF Energy	-225.225350
Nuclear repulsion energy	123.957052

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3793	3635	56.32
2	A₁	3651	3499	5.92
3	A₁	1844	1767	445.37
4	A₁	1596	1530	4.29
5	A₁	1141	1094	0.29
6	A₁	991	950	7.07
7	A₁	476	456	3.08
8	A₂	382	367	0.00
9	A₂	430i	412i	0.00
10	B₁	785	752	7.90
11	B₁	572	548	9.48
12	B₁	338i	324i	432.52
13	B₂	3791	3633	46.38
14	B₂	3642	3490	64.80
15	B₂	1610	1543	346.45
16	B₂	1442	1382	136.10
17	B₂	987	946	9.60
18	B₂	566	543	14.95

Unscaled Zero Point Vibrational Energy (zpe) 13251.3 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 12698.7 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 mPW1PW91/cc-pVDZ

A	B	C
0.37618	0.34807	0.18079

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

Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.142
O2	0.000	1.360
N3	1.155	-0.597
N4	-1.155	-0.597
H5	2.022	-0.083
H6	1.181	-1.603
H7	-2.022	-0.083
H8	-1.181	-1.603

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2183	1.3712	1.3712	2.0343	2.1072	2.0343	2.1072
O2	1.2183		2.2725	2.2725	2.4840	3.1900	2.4840	3.1900
N3	1.3712	2.2725		2.3106	1.0074	1.0067	3.2184	2.5441
N4	1.3712	2.2725	2.3106		3.2184	2.5441	1.0074	1.0067
H5	2.0343	2.4840	1.0074	3.2184		1.7371	4.0436	3.5456
H6	2.1072	3.1900	1.0067	2.5441	1.7371		3.5456	2.3626
H7	2.0343	2.4840	3.2184	1.0074	4.0436	3.5456		1.7371
H8	2.1072	3.1900	2.5441	1.0067	3.5456	2.3626	1.7371

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.741	C1	N3	H6	124.073
C1	N4	H7	116.741	C1	N4	H8	124.073
O2	C1	N3	122.592	O2	C1	N4	122.592
N3	C1	N4	114.815	H5	N3	H6	119.187
H7	N4	H8	119.187

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.210
2	O	-0.320
3	N	-0.161
4	N	-0.161
5	H	0.120
6	H	0.096
7	H	0.120
8	H	0.096

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	-4.283	4.283
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.017	0.000	0.000
y	0.000	-16.092	0.000
z	0.000	0.000	-23.308

Traceless
	x	y	z
x	-5.317	0.000	0.000
y	0.000	8.070	0.000
z	0.000	0.000	-2.753

Polar
3z²-r²	-5.506
x²-y²	-8.925
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	2.029	0.000	0.000
y	0.000	4.685	0.000
z	0.000	0.000	4.734

<r²> (average value of r²) Å²

<r²>	68.123
(<r²>)^1/2	8.254

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: mPW1PW91/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)