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 mPW1PW91/6-311G**

	hartrees
Energy at 0K	-225.278540
Energy at 298.15K	-225.284731
HF Energy	-225.278540
Nuclear repulsion energy	124.132543

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3736	3574	35.27
2	A	3622	3465	3.35
3	A	1852	1771	423.45
4	A	1639	1568	0.52
5	A	1189	1138	3.21
6	A	972	930	8.22
7	A	575	550	72.78
8	A	476	455	2.67
9	A	383	367	74.43
10	B	3736	3574	28.88
11	B	3617	3460	46.00
12	B	1645	1573	224.11
13	B	1437	1375	200.90
14	B	1055	1010	22.37
15	B	798	764	76.27
16	B	585	560	78.28
17	B	545	521	175.05
18	B	447	427	159.27

Unscaled Zero Point Vibrational Energy (zpe) 14154.1 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 13541.2 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 mPW1PW91/6-311G**

A	B	C
0.37518	0.34864	0.18230

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.145
O2	0.000	0.000	1.355
N3	0.000	1.156	-0.610
N4	0.000	-1.156	-0.610
H5	0.204	1.979	-0.069
H6	0.442	1.127	-1.514
H7	-0.204	-1.979	-0.069
H8	-0.442	-1.127	-1.514

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2105	1.3807	1.3807	2.0005	2.0536	2.0005	2.0536
O2	1.2105		2.2802	2.2802	2.4461	3.1142	2.4461	3.1142
N3	1.3807	2.2802		2.3119	1.0059	1.0064	3.1876	2.4950
N4	1.3807	2.2802	2.3119		3.1876	2.4950	1.0059	1.0064
H5	2.0005	2.4461	1.0059	3.1876		1.6943	3.9781	3.4861
H6	2.0536	3.1142	1.0064	2.4950	1.6943		3.4861	2.4214
H7	2.0005	2.4461	3.1876	1.0059	3.9781	3.4861		1.6943
H8	2.0536	3.1142	2.4950	1.0064	3.4861	2.4214	1.6943

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.960	C1	N3	H6	117.852
C1	N4	H7	112.960	C1	N4	H8	117.852
O2	C1	N3	123.151	O2	C1	N4	123.151
N3	C1	N4	113.698	H5	N3	H6	114.702
H7	N4	H8	114.702

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.453
2	O	-0.400
3	N	-0.485
4	N	-0.485
5	H	0.238
6	H	0.220
7	H	0.238
8	H	0.220

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	-3.682	3.682
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.524	3.243	0.000
y	3.243	-17.534	0.000
z	0.000	0.000	-24.730

Traceless
	x	y	z
x	-3.392	3.243	0.000
y	3.243	7.093	0.000
z	0.000	0.000	-3.701

Polar
3z²-r²	-7.402
x²-y²	-6.990
xy	3.243
xz	0.000
yz	0.000

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

	x	y	z
x	2.520	0.163	0.000
y	0.163	4.775	0.000
z	0.000	0.000	4.927

<r²> (average value of r²) Å²

<r²>	68.084
(<r²>)^1/2	8.251

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-225.276862
Energy at 298.15K	-225.282406
HF Energy	-225.276862
Nuclear repulsion energy	124.166624

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3767	3604	39.61
2	A'	3646	3488	9.33
3	A'	1842	1762	449.37
4	A'	1646	1575	12.90
5	A'	1180	1129	2.76
6	A'	978	936	9.31
7	A'	786	752	26.98
8	A'	553	529	32.17
9	A'	481	460	11.82
10	A'	372	356	395.78
11	A"	3764	3601	34.48
12	A"	3637	3479	47.21
13	A"	1637	1566	252.28
14	A"	1440	1377	200.98
15	A"	1020	975	18.29
16	A"	576	551	22.15
17	A"	409	392	49.74
18	A"	71	68	42.96

Unscaled Zero Point Vibrational Energy (zpe) 13902.4 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 13300.4 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 mPW1PW91/6-311G**

A	B	C
0.37796	0.34740	0.18176

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.142	0.000
O2	0.034	1.353	0.000
N3	0.034	-0.600	1.158
N4	0.034	-0.600	-1.158
H5	-0.146	-0.073	1.994
H6	-0.250	-1.563	1.166
H7	-0.146	-0.073	-1.994
H8	-0.250	-1.563	-1.166

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2119	1.3760	1.3760	2.0115	2.0815	2.0115	2.0815
O2	1.2119		2.2713	2.2713	2.4583	3.1538	2.4583	3.1538
N3	1.3760	2.2713		2.3168	1.0042	1.0041	3.2013	2.5317
N4	1.3760	2.2713	2.3168		3.2013	2.5317	1.0042	1.0041
H5	2.0115	2.4583	1.0042	3.2013		1.7081	3.9880	3.4949
H6	2.0815	3.1538	1.0041	2.5317	1.7081		3.4949	2.3312
H7	2.0115	2.4583	3.2013	1.0042	3.9880	3.4949		1.7081
H8	2.0815	3.1538	2.5317	1.0041	3.4949	2.3312	1.7081

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.461	C1	N3	H6	121.199
C1	N4	H7	114.461	C1	N4	H8	121.199
O2	C1	N3	122.601	O2	C1	N4	122.601
N3	C1	N4	114.683	H5	N3	H6	116.534
H7	N4	H8	116.534

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.475
2	O	-0.409
3	N	-0.487
4	N	-0.487
5	H	0.242
6	H	0.213
7	H	0.242
8	H	0.213

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

	x	y	z	Total
	-1.512	-4.043	0.000	4.316
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.131	1.579	0.000
y	1.579	-24.069	0.000
z	0.000	0.000	-16.935

Traceless
	x	y	z
x	-4.628	1.579	0.000
y	1.579	-3.036	0.000
z	0.000	0.000	7.665

Polar
3z²-r²	15.330
x²-y²	-1.061
xy	1.579
xz	0.000
yz	0.000

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

	x	y	z
x	2.443	0.116	0.000
y	0.116	4.910	0.000
z	0.000	0.000	4.790

<r²> (average value of r²) Å²

<r²>	68.136
(<r²>)^1/2	8.254

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-225.276428
Energy at 298.15K
HF Energy	-225.276428
Nuclear repulsion energy	124.272746

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3803	3638	54.67
2	A₁	3671	3512	6.58
3	A₁	1836	1757	482.63
4	A₁	1635	1564	2.73
5	A₁	1156	1106	0.28
6	A₁	986	943	8.19
7	A₁	480	459	3.08
8	A₂	374	358	0.00
9	A₂	391i	374i	0.00
10	B₁	787	753	9.03
11	B₁	569	545	10.03
12	B₁	263i	251i	481.93
13	B₂	3801	3636	42.29
14	B₂	3662	3503	65.99
15	B₂	1633	1562	315.55
16	B₂	1444	1381	203.11
17	B₂	995	951	11.38
18	B₂	570	545	15.10

Unscaled Zero Point Vibrational Energy (zpe) 13372.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 12793.3 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 mPW1PW91/6-311G**

A	B	C
0.37851	0.34893	0.18156

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.142
O2	0.000	1.356
N3	1.154	-0.595
N4	-1.154	-0.595
H5	2.016	-0.084
H6	1.181	-1.597
H7	-2.016	-0.084
H8	-1.181	-1.597

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2135	1.3698	1.3698	2.0286	2.1021	2.0286	2.1021
O2	1.2135		2.2669	2.2669	2.4774	3.1799	2.4774	3.1799
N3	1.3698	2.2669		2.3084	1.0019	1.0016	3.2111	2.5409
N4	1.3698	2.2669	2.3084		3.2111	2.5409	1.0019	1.0016
H5	2.0286	2.4774	1.0019	3.2111		1.7276	4.0319	3.5367
H6	2.1021	3.1799	1.0016	2.5409	1.7276		3.5367	2.3621
H7	2.0286	2.4774	3.2111	1.0019	4.0319	3.5367		1.7276
H8	2.1021	3.1799	2.5409	1.0016	3.5367	2.3621	1.7276

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.744	C1	N3	H6	124.118
C1	N4	H7	116.744	C1	N4	H8	124.118
O2	C1	N3	122.581	O2	C1	N4	122.581
N3	C1	N4	114.837	H5	N3	H6	119.138
H7	N4	H8	119.138

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.514
2	O	-0.419
3	N	-0.517
4	N	-0.517
5	H	0.249
6	H	0.221
7	H	0.249
8	H	0.221

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	-4.343	4.343
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.470	0.000	0.000
y	0.000	-16.267	0.000
z	0.000	0.000	-23.606

Traceless
	x	y	z
x	-5.534	0.000	0.000
y	0.000	8.271	0.000
z	0.000	0.000	-2.737

Polar
3z²-r²	-5.475
x²-y²	-9.203
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	2.370	0.000	0.000
y	0.000	4.765	0.000
z	0.000	0.000	4.855

<r²> (average value of r²) Å²

<r²>	68.073
(<r²>)^1/2	8.251

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: mPW1PW91/6-311G**

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: mPW1PW91/6-311G**

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)