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 LSDA/6-31+G**

	hartrees
Energy at 0K	-224.135757
Energy at 298.15K	-224.141717
HF Energy	-224.135757
Nuclear repulsion energy	123.650550

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 LSDA/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3644	3589	53.83
2	A	3517	3464	4.01
3	A	1791	1764	458.55
4	A	1553	1529	2.31
5	A	1120	1103	0.32
6	A	967	953	7.74
7	A	489	482	44.18
8	A	457	450	1.72
9	A	341	336	67.61
10	B	3643	3589	53.21
11	B	3509	3457	60.18
12	B	1567	1544	353.27
13	B	1411	1390	130.66
14	B	989	975	10.58
15	B	751	740	33.96
16	B	559	551	55.48
17	B	526	518	93.99
18	B	421	415	304.15

Unscaled Zero Point Vibrational Energy (zpe) 13627.6 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 13423.2 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 LSDA/6-31+G**

A	B	C
0.37360	0.34724	0.18114

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

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

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.135
O2	0.000	0.000	1.361
N3	0.000	1.156	-0.606
N4	0.000	-1.156	-0.606
H5	0.159	1.997	-0.054
H6	0.386	1.158	-1.549
H7	-0.159	-1.997	-0.054
H8	-0.386	-1.158	-1.549

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2262	1.3737	1.3737	2.0122	2.0795	2.0122	2.0795
O2	1.2262		2.2822	2.2822	2.4527	3.1555	2.4527	3.1555
N3	1.3737	2.2822		2.3130	1.0184	1.0186	3.2055	2.5283
N4	1.3737	2.2822	2.3130		3.2055	2.5283	1.0184	1.0186
H5	2.0122	2.4527	1.0184	3.2055		1.7296	4.0067	3.5332
H6	2.0795	3.1555	1.0186	2.5283	1.7296		3.5332	2.4403
H7	2.0122	2.4527	3.2055	1.0184	4.0067	3.5332		1.7296
H8	2.0795	3.1555	2.5283	1.0186	3.5332	2.4403	1.7296

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.712	C1	N3	H6	120.018
C1	N4	H7	113.712	C1	N4	H8	120.018
O2	C1	N3	122.659	O2	C1	N4	122.659
N3	C1	N4	114.682	H5	N3	H6	116.230
H7	N4	H8	116.230

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.400
2	O	-0.510
3	N	-0.588
4	N	-0.588
5	H	0.335
6	H	0.307
7	H	0.335
8	H	0.307

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	-4.086	4.086
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.153	2.934	0.000
y	2.934	-17.584	0.000
z	0.000	0.000	-25.440

Traceless
	x	y	z
x	-4.642	2.934	0.000
y	2.934	8.212	0.000
z	0.000	0.000	-3.571

Polar
3z²-r²	-7.141
x²-y²	-8.569
xy	2.934
xz	0.000
yz	0.000

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

	x	y	z
x	3.714	0.058	0.000
y	0.058	5.745	0.000
z	0.000	0.000	6.027

<r²> (average value of r²) Å²

<r²>	69.012
(<r²>)^1/2	8.307

Conformer 2 (CS)

Jump to S1C1 S1C3

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

	hartrees
Energy at 0K	-224.134846
Energy at 298.15K
HF Energy	-224.134846
Nuclear repulsion energy	123.691452

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 LSDA/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3678	3622	60.74
2	A'	3542	3489	6.97
3	A'	1782	1756	492.82
4	A'	1551	1528	8.28
5	A'	1106	1089	0.17
6	A'	971	957	5.84
7	A'	746	735	5.47
8	A'	549	541	17.50
9	A'	459	452	4.59
10	A'	171	168	467.47
11	A"	3675	3620	63.95
12	A"	3531	3478	66.82
13	A"	1566	1543	427.59
14	A"	1411	1390	99.45
15	A"	950	936	6.42
16	A"	545	537	14.64
17	A"	355	350	8.27
18	A"	239i	235i	16.02

Unscaled Zero Point Vibrational Energy (zpe) 13175.2 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 12977.6 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 LSDA/6-31+G**

A	B	C
0.37615	0.34640	0.18051

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.133	0.000
O2	0.017	1.360	0.000
N3	0.017	-0.596	1.158
N4	0.017	-0.596	-1.158
H5	-0.073	-0.061	2.017
H6	-0.122	-1.602	1.194
H7	-0.073	-0.061	-2.017
H8	-0.122	-1.602	-1.194

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2277	1.3683	1.3683	2.0274	2.1100	2.0274	2.1100
O2	1.2277		2.2735	2.2735	2.4687	3.1972	2.4687	3.1972
N3	1.3683	2.2735		2.3157	1.0162	1.0161	3.2207	2.5621
N4	1.3683	2.2735	2.3157		3.2207	2.5621	1.0162	1.0161
H5	2.0274	2.4687	1.0162	3.2207		1.7479	4.0335	3.5624
H6	2.1100	3.1972	1.0161	2.5621	1.7479		3.5624	2.3889
H7	2.0274	2.4687	3.2207	1.0162	4.0335	3.5624		1.7479
H8	2.1100	3.1972	2.5621	1.0161	3.5624	2.3889	1.7479

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.688	C1	N3	H6	123.811
C1	N4	H7	115.688	C1	N4	H8	123.811
O2	C1	N3	122.180	O2	C1	N4	122.180
N3	C1	N4	115.604	H5	N3	H6	118.641
H7	N4	H8	118.641

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.456
2	O	-0.534
3	N	-0.603
4	N	-0.603
5	H	0.339
6	H	0.302
7	H	0.339
8	H	0.302

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

	x	y	z	Total
	-0.769	-4.490	0.000	4.556
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.861	0.840	0.000
y	0.840	-24.674	0.000
z	0.000	0.000	-16.887

Traceless
	x	y	z
x	-6.080	0.840	0.000
y	0.840	-2.800	0.000
z	0.000	0.000	8.881

Polar
3z²-r²	17.762
x²-y²	-2.187
xy	0.840
xz	0.000
yz	0.000

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

	x	y	z
x	3.670	0.022	0.000
y	0.022	5.914	0.000
z	0.000	0.000	5.739

<r²> (average value of r²) Å²

<r²>	69.076
(<r²>)^1/2	8.311

Conformer 3 (C2V)

Jump to S1C1 S1C2

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

	hartrees
Energy at 0K	-224.134825
Energy at 298.15K
HF Energy	-224.134825
Nuclear repulsion energy	123.706164

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 LSDA/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3685	3630	64.09
2	A₁	3548	3495	6.09
3	A₁	1782	1755	503.08
4	A₁	1549	1526	5.49
5	A₁	1101	1084	0.20
6	A₁	972	957	5.18
7	A₁	459	452	3.94
8	A₂	350	345	0.00
9	A₂	299i	295i	0.00
10	B₁	747	735	3.43
11	B₁	555	547	11.80
12	B₁	119i	117i	489.15
13	B₂	3683	3628	66.40
14	B₂	3537	3484	71.66
15	B₂	1567	1543	447.75
16	B₂	1411	1390	95.35
17	B₂	944	930	5.25
18	B₂	543	535	13.31

Unscaled Zero Point Vibrational Energy (zpe) 13006.8 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 12811.7 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 LSDA/6-31+G**

A	B	C
0.37617	0.34672	0.18042

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

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

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.133
O2	0.000	1.361
N3	1.157	-0.595
N4	-1.157	-0.595
H5	2.022	-0.064
H6	1.198	-1.610
H7	-2.022	-0.064
H8	-1.198	-1.610

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2279	1.3671	1.3671	2.0318	2.1150	2.0318	2.1150
O2	1.2279		2.2728	2.2728	2.4736	3.2034	2.4736	3.2034
N3	1.3671	2.2728		2.3138	1.0157	1.0156	3.2233	2.5641
N4	1.3671	2.2728	2.3138		3.2233	2.5641	1.0157	1.0156
H5	2.0318	2.4736	1.0157	3.2233		1.7526	4.0445	3.5722
H6	2.1150	3.2034	1.0156	2.5641	1.7526		3.5722	2.3957
H7	2.0318	2.4736	3.2233	1.0157	4.0445	3.5722		1.7526
H8	2.1150	3.2034	2.5641	1.0156	3.5722	2.3957	1.7526

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.231	C1	N3	H6	124.502
C1	N4	H7	116.231	C1	N4	H8	124.502
O2	C1	N3	122.193	O2	C1	N4	122.193
N3	C1	N4	115.614	H5	N3	H6	119.267
H7	N4	H8	119.267

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.477
2	O	-0.541
3	N	-0.615
4	N	-0.615
5	H	0.341
6	H	0.306
7	H	0.341
8	H	0.306

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	-4.563	4.563
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.961	0.000	0.000
y	0.000	-16.733	0.000
z	0.000	0.000	-24.557

Traceless
	x	y	z
x	-6.316	0.000	0.000
y	0.000	9.026	0.000
z	0.000	0.000	-2.710

Polar
3z²-r²	-5.420
x²-y²	-10.228
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	3.652	0.000	0.000
y	0.000	5.724	0.000
z	0.000	0.000	5.882

<r²> (average value of r²) Å²

<r²>	69.075
(<r²>)^1/2	8.311

All results from a given calculation for NH₂CONH₂ (Urea)

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

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: LSDA/6-31+G**

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)