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 BLYP/6-311G**

	hartrees
Energy at 0K	-225.278832
Energy at 298.15K	-225.284926
HF Energy	-225.278832
Nuclear repulsion energy	122.396189

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 BLYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3567	3553	13.52
2	A	3458	3445	0.50
3	A	1739	1732	336.03
4	A	1589	1583	0.49
5	A	1149	1145	4.60
6	A	905	902	5.97
7	A	589	586	84.63
8	A	459	458	2.43
9	A	374	373	61.50
10	B	3566	3552	22.07
11	B	3453	3439	18.09
12	B	1588	1582	152.29
13	B	1353	1347	195.74
14	B	1010	1006	35.24
15	B	750	747	77.28
16	B	567	565	143.18
17	B	530	528	132.90
18	B	436	434	96.17

Unscaled Zero Point Vibrational Energy (zpe) 13540.6 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 13487.8 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 BLYP/6-311G**

A	B	C
0.36411	0.33867	0.17720

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

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

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.148
O2	0.000	0.000	1.375
N3	0.000	1.173	-0.622
N4	0.000	-1.173	-0.622
H5	0.224	1.998	-0.070
H6	0.473	1.141	-1.522
H7	-0.224	-1.998	-0.070
H8	-0.473	-1.141	-1.522

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2263	1.4034	1.4034	2.0221	2.0775	2.0221	2.0775
O2	1.2263		2.3156	2.3156	2.4757	3.1491	2.4757	3.1491
N3	1.4034	2.3156		2.3467	1.0167	1.0179	3.2264	2.5277
N4	1.4034	2.3156	2.3467		3.2264	2.5277	1.0167	1.0179
H5	2.0221	2.4757	1.0167	3.2264		1.7044	4.0204	3.5275
H6	2.0775	3.1491	1.0179	2.5277	1.7044		3.5275	2.4697
H7	2.0221	2.4757	3.2264	1.0167	4.0204	3.5275		1.7044
H8	2.0775	3.1491	2.5277	1.0179	3.5275	2.4697	1.7044

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.358	C1	N3	H6	117.293
C1	N4	H7	112.358	C1	N4	H8	117.293
O2	C1	N3	123.274	O2	C1	N4	123.274
N3	C1	N4	113.452	H5	N3	H6	113.794
H7	N4	H8	113.794

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.350
2	O	-0.343
3	N	-0.425
4	N	-0.425
5	H	0.218
6	H	0.204
7	H	0.218
8	H	0.204

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	-3.463	3.463
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.681	3.338	0.000
y	3.338	-18.141	0.000
z	0.000	0.000	-25.096

Traceless
	x	y	z
x	-3.062	3.338	0.000
y	3.338	6.747	0.000
z	0.000	0.000	-3.685

Polar
3z²-r²	-7.369
x²-y²	-6.539
xy	3.338
xz	0.000
yz	0.000

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

	x	y	z
x	2.609	0.239	0.000
y	0.239	5.340	0.000
z	0.000	0.000	5.276

<r²> (average value of r²) Å²

<r²>	69.849
(<r²>)^1/2	8.358

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-225.277015
Energy at 298.15K	-225.282688
HF Energy	-225.277015
Nuclear repulsion energy	122.436165

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 BLYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3595	3581	14.01
2	A'	3481	3467	4.02
3	A'	1730	1724	356.05
4	A'	1597	1590	13.50
5	A'	1143	1139	4.45
6	A'	913	910	8.74
7	A'	736	733	22.64
8	A'	534	531	52.30
9	A'	468	466	37.75
10	A'	414	413	291.35
11	A"	3592	3578	29.93
12	A"	3469	3455	16.33
13	A"	1579	1573	161.22
14	A"	1356	1351	207.25
15	A"	978	974	32.94
16	A"	555	552	24.41
17	A"	410	408	80.33
18	A"	175	174	35.89

Unscaled Zero Point Vibrational Energy (zpe) 13361.4 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 13309.3 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 BLYP/6-311G**

A	B	C
0.36708	0.33730	0.17675

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.145	0.000
O2	0.040	1.372	0.000
N3	0.040	-0.611	1.176
N4	0.040	-0.611	-1.176
H5	-0.167	-0.073	2.012
H6	-0.295	-1.570	1.182
H7	-0.167	-0.073	-2.012
H8	-0.295	-1.570	-1.182

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2279	1.3986	1.3986	2.0306	2.1043	2.0306	2.1043
O2	1.2279		2.3059	2.3059	2.4856	3.1885	2.4856	3.1885
N3	1.3986	2.3059		2.3524	1.0149	1.0159	3.2394	2.5674
N4	1.3986	2.3059	2.3524		3.2394	2.5674	1.0149	1.0159
H5	2.0306	2.4856	1.0149	3.2394		1.7164	4.0230	3.5290
H6	2.1043	3.1885	1.0159	2.5674	1.7164		3.5290	2.3634
H7	2.0306	2.4856	3.2394	1.0149	4.0230	3.5290		1.7164
H8	2.1043	3.1885	2.5674	1.0159	3.5290	2.3634	1.7164

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.614	C1	N3	H6	120.440
C1	N4	H7	113.614	C1	N4	H8	120.440
O2	C1	N3	122.656	O2	C1	N4	122.656
N3	C1	N4	114.486	H5	N3	H6	115.383
H7	N4	H8	115.383

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.367
2	O	-0.352
3	N	-0.423
4	N	-0.423
5	H	0.221
6	H	0.194
7	H	0.221
8	H	0.194

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

	x	y	z	Total
	-1.666	-3.790	0.000	4.140
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.274	1.754	0.000
y	1.754	-24.484	0.000
z	0.000	0.000	-17.573

Traceless
	x	y	z
x	-4.245	1.754	0.000
y	1.754	-3.061	0.000
z	0.000	0.000	7.306

Polar
3z²-r²	14.611
x²-y²	-0.790
xy	1.754
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	0.175	0.000
y	0.175	5.292	0.000
z	0.000	0.000	5.372

<r²> (average value of r²) Å²

<r²>	69.898
(<r²>)^1/2	8.361

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-225.276147
Energy at 298.15K
HF Energy	-225.276147
Nuclear repulsion energy	122.606096

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 BLYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3646	3632	24.17
2	A₁	3518	3504	1.89
3	A₁	1726	1720	393.39
4	A₁	1581	1575	0.01
5	A₁	1109	1105	0.60
6	A₁	925	921	8.21
7	A₁	464	463	3.23
8	A₂	344	343	0.00
9	A₂	411i	410i	0.00
10	B₁	739	736	3.58
11	B₁	549	547	9.88
12	B₁	309i	307i	435.30
13	B₂	3644	3629	41.92
14	B₂	3506	3492	29.94
15	B₂	1570	1564	223.57
16	B₂	1361	1356	232.63
17	B₂	946	942	21.89
18	B₂	546	544	12.77

Unscaled Zero Point Vibrational Energy (zpe) 12727.0 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 12677.4 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 BLYP/6-311G**

A	B	C
0.36794	0.33947	0.17657

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

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

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.145
O2	0.000	1.375
N3	1.170	-0.604
N4	-1.170	-0.604
H5	2.041	-0.089
H6	1.201	-1.616
H7	-2.041	-0.089
H8	-1.201	-1.616

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2296	1.3898	1.3898	2.0542	2.1323	2.0542	2.1323
O2	1.2296		2.2994	2.2994	2.5116	3.2235	2.5116	3.2235
N3	1.3898	2.2994		2.3405	1.0115	1.0123	3.2521	2.5785
N4	1.3898	2.2994	2.3405		3.2521	2.5785	1.0115	1.0123
H5	2.0542	2.5116	1.0115	3.2521		1.7426	4.0815	3.5838
H6	2.1323	3.2235	1.0123	2.5785	1.7426		3.5838	2.4029
H7	2.0542	2.5116	3.2521	1.0115	4.0815	3.5838		1.7426
H8	2.1323	3.2235	2.5785	1.0123	3.5838	2.4029	1.7426

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.729	C1	N3	H6	124.411
C1	N4	H7	116.729	C1	N4	H8	124.411
O2	C1	N3	122.647	O2	C1	N4	122.647
N3	C1	N4	114.706	H5	N3	H6	118.860
H7	N4	H8	118.860

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.412
2	O	-0.361
3	N	-0.456
4	N	-0.456
5	H	0.228
6	H	0.202
7	H	0.228
8	H	0.202

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	-4.176	4.176
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.701	0.000	0.000
y	0.000	-16.711	0.000
z	0.000	0.000	-23.868

Traceless
	x	y	z
x	-5.411	0.000	0.000
y	0.000	8.074	0.000
z	0.000	0.000	-2.663

Polar
3z²-r²	-5.325
x²-y²	-8.990
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	2.406	0.000	0.000
y	0.000	5.347	0.000
z	0.000	0.000	5.250

<r²> (average value of r²) Å²

<r²>	69.795
(<r²>)^1/2	8.354

All results from a given calculation for NH₂CONH₂ (Urea)

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

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)