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 B3PW91/6-311G**

	hartrees
Energy at 0K	-225.251224
Energy at 298.15K	-225.257391
HF Energy	-225.251224
Nuclear repulsion energy	123.881773

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 B3PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3712	3575	32.74
2	A	3598	3465	3.01
3	A	1834	1766	412.34
4	A	1630	1570	0.37
5	A	1181	1137	3.12
6	A	962	926	8.00
7	A	570	549	71.89
8	A	473	456	2.70
9	A	380	366	72.82
10	B	3711	3574	28.52
11	B	3593	3460	42.99
12	B	1634	1573	214.64
13	B	1425	1372	203.31
14	B	1046	1008	23.57
15	B	790	761	73.06
16	B	581	560	80.02
17	B	542	522	171.20
18	B	444	427	161.12

Unscaled Zero Point Vibrational Energy (zpe) 14052.4 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 13533.8 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 B3PW91/6-311G**

A	B	C
0.37370	0.34715	0.18155

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

Geometric Data calculated at B3PW91/6-311G**

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	1.358
N3	0.000	1.158	-0.611
N4	0.000	-1.158	-0.611
H5	0.205	1.982	-0.069
H6	0.442	1.131	-1.517
H7	-0.205	-1.982	-0.069
H8	-0.442	-1.131	-1.517

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2130	1.3835	1.3835	2.0043	2.0584	2.0043	2.0584
O2	1.2130		2.2848	2.2848	2.4509	3.1210	2.4509	3.1210
N3	1.3835	2.2848		2.3169	1.0076	1.0081	3.1939	2.5014
N4	1.3835	2.2848	2.3169		3.1939	2.5014	1.0076	1.0081
H5	2.0043	2.4509	1.0076	3.1939		1.6967	3.9857	3.4942
H6	2.0584	3.1210	1.0081	2.5014	1.6967		3.4942	2.4285
H7	2.0043	2.4509	3.1939	1.0076	3.9857	3.4942		1.6967
H8	2.0584	3.1210	2.5014	1.0081	3.4942	2.4285	1.6967

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.963	C1	N3	H6	117.934
C1	N4	H7	112.963	C1	N4	H8	117.934
O2	C1	N3	123.142	O2	C1	N4	123.142
N3	C1	N4	113.715	H5	N3	H6	114.650
H7	N4	H8	114.650

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.441
2	O	-0.394
3	N	-0.481
4	N	-0.481
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	-3.676	3.676
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.544	3.243	0.000
y	3.243	-17.531	0.000
z	0.000	0.000	-24.729

Traceless
	x	y	z
x	-3.414	3.243	0.000
y	3.243	7.106	0.000
z	0.000	0.000	-3.692

Polar
3z²-r²	-7.384
x²-y²	-7.013
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	2.528	0.166	0.000
y	0.166	4.835	0.000
z	0.000	0.000	4.970

<r²> (average value of r²) Å²

<r²>	68.313
(<r²>)^1/2	8.265

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at B3PW91/6-311G**

	hartrees
Energy at 0K	-225.249565
Energy at 298.15K	-225.255086
HF Energy	-225.249565
Nuclear repulsion energy	123.917241

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 B3PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3742	3604	36.66
2	A'	3622	3488	8.69
3	A'	1825	1758	437.59
4	A'	1636	1576	12.50
5	A'	1172	1128	2.67
6	A'	969	933	9.15
7	A'	779	750	25.08
8	A'	550	530	32.63
9	A'	478	461	11.52
10	A'	369	356	392.64
11	A"	3739	3601	34.52
12	A"	3612	3479	43.97
13	A"	1626	1566	241.02
14	A"	1427	1374	204.82
15	A"	1011	974	19.49
16	A"	573	551	21.54
17	A"	406	391	49.40
18	A"	71	68	42.97

Unscaled Zero Point Vibrational Energy (zpe) 13802.6 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 13293.3 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 B3PW91/6-311G**

A	B	C
0.37644	0.34596	0.18101

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

Geometric Data calculated at B3PW91/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.142	0.000
O2	0.034	1.356	0.000
N3	0.034	-0.602	1.161
N4	0.034	-0.602	-1.161
H5	-0.146	-0.074	1.998
H6	-0.251	-1.566	1.169
H7	-0.146	-0.074	-1.998
H8	-0.251	-1.566	-1.169

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2143	1.3788	1.3788	2.0153	2.0862	2.0153	2.0862
O2	1.2143		2.2759	2.2759	2.4633	3.1604	2.4633	3.1604
N3	1.3788	2.2759		2.3216	1.0059	1.0058	3.2075	2.5379
N4	1.3788	2.2759	2.3216		3.2075	2.5379	1.0059	1.0058
H5	2.0153	2.4633	1.0059	3.2075		1.7104	3.9957	3.5029
H6	2.0862	3.1604	1.0058	2.5379	1.7104		3.5029	2.3386
H7	2.0153	2.4633	3.2075	1.0059	3.9957	3.5029		1.7104
H8	2.0862	3.1604	2.5379	1.0058	3.5029	2.3386	1.7104

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.465	C1	N3	H6	121.267
C1	N4	H7	114.465	C1	N4	H8	121.267
O2	C1	N3	122.601	O2	C1	N4	122.601
N3	C1	N4	114.679	H5	N3	H6	116.471
H7	N4	H8	116.471

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.463
2	O	-0.403
3	N	-0.484
4	N	-0.484
5	H	0.242
6	H	0.212
7	H	0.242
8	H	0.212

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

	x	y	z	Total
	-1.507	-4.031	0.000	4.304
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.149	1.579	0.000
y	1.579	-24.075	0.000
z	0.000	0.000	-16.932

Traceless
	x	y	z
x	-4.646	1.579	0.000
y	1.579	-3.034	0.000
z	0.000	0.000	7.680

Polar
3z²-r²	15.360
x²-y²	-1.074
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	2.449	0.118	0.000
y	0.118	4.956	0.000
z	0.000	0.000	4.850

<r²> (average value of r²) Å²

<r²>	68.365
(<r²>)^1/2	8.268

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at B3PW91/6-311G**

	hartrees
Energy at 0K	-225.249118
Energy at 298.15K
HF Energy	-225.249118
Nuclear repulsion energy	124.024140

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 B3PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3778	3639	50.76
2	A₁	3647	3513	6.10
3	A₁	1819	1752	470.10
4	A₁	1625	1565	2.31
5	A₁	1147	1105	0.26
6	A₁	976	940	8.07
7	A₁	478	460	3.19
8	A₂	370	356	0.00
9	A₂	389i	375i	0.00
10	B₁	780	751	8.15
11	B₁	566	545	9.91
12	B₁	263i	253i	478.17
13	B₂	3776	3637	42.63
14	B₂	3638	3504	61.75
15	B₂	1621	1562	302.48
16	B₂	1431	1378	208.48
17	B₂	986	950	12.35
18	B₂	566	545	14.56

Unscaled Zero Point Vibrational Energy (zpe) 13275.7 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 12785.9 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 B3PW91/6-311G**

A	B	C
0.37699	0.34748	0.18082

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

Geometric Data calculated at B3PW91/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.143
O2	0.000	1.358
N3	1.157	-0.597
N4	-1.157	-0.597
H5	2.020	-0.085
H6	1.185	-1.600
H7	-2.020	-0.085
H8	-1.185	-1.600

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2159	1.3726	1.3726	2.0325	2.1068	2.0325	2.1068
O2	1.2159		2.2715	2.2715	2.4824	3.1865	2.4824	3.1865
N3	1.3726	2.2715		2.3131	1.0036	1.0034	3.2173	2.5470
N4	1.3726	2.2715	2.3131		3.2173	2.5470	1.0036	1.0034
H5	2.0325	2.4824	1.0036	3.2173		1.7299	4.0395	3.5445
H6	2.1068	3.1865	1.0034	2.5470	1.7299		3.5445	2.3693
H7	2.0325	2.4824	3.2173	1.0036	4.0395	3.5445		1.7299
H8	2.1068	3.1865	2.5470	1.0034	3.5445	2.3693	1.7299

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.748	C1	N3	H6	124.186
C1	N4	H7	116.748	C1	N4	H8	124.186
O2	C1	N3	122.583	O2	C1	N4	122.583
N3	C1	N4	114.834	H5	N3	H6	119.066
H7	N4	H8	119.066

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.502
2	O	-0.413
3	N	-0.513
4	N	-0.513
5	H	0.249
6	H	0.220
7	H	0.249
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	-4.330	4.330
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.487	0.000	0.000
y	0.000	-16.267	0.000
z	0.000	0.000	-23.611

Traceless
	x	y	z
x	-5.547	0.000	0.000
y	0.000	8.281	0.000
z	0.000	0.000	-2.734

Polar
3z²-r²	-5.468
x²-y²	-9.219
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	2.376	0.000	0.000
y	0.000	4.824	0.000
z	0.000	0.000	4.902

<r²> (average value of r²) Å²

<r²>	68.301
(<r²>)^1/2	8.264

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: B3PW91/6-311G**

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: B3PW91/6-311G**

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)