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 PBE1PBE/TZVP

	hartrees
Energy at 0K	-225.106506
Energy at 298.15K	-225.112640
HF Energy	-225.106506
Nuclear repulsion energy	124.155952

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 PBE1PBE/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3736	3585	43.23
2	A	3620	3474	5.05
3	A	1829	1755	472.40
4	A	1638	1571	0.56
5	A	1183	1135	2.26
6	A	971	932	9.49
7	A	538	517	59.62
8	A	479	459	2.14
9	A	366	351	71.62
10	B	3736	3585	34.22
11	B	3615	3469	57.16
12	B	1639	1573	227.02
13	B	1434	1376	220.33
14	B	1046	1004	20.77
15	B	784	752	52.19
16	B	584	561	56.40
17	B	540	518	146.05
18	B	441	423	236.25

Unscaled Zero Point Vibrational Energy (zpe) 14089.4 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 13520.2 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 PBE1PBE/TZVP

A	B	C
0.37607	0.34859	0.18225

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

Geometric Data calculated at PBE1PBE/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.142
O2	0.000	0.000	1.355
N3	0.000	1.156	-0.607
N4	0.000	-1.156	-0.607
H5	0.189	1.986	-0.071
H6	0.406	1.137	-1.528
H7	-0.189	-1.986	-0.071
H8	-0.406	-1.137	-1.528

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2126	1.3774	1.3774	2.0060	2.0609	2.0060	2.0609
O2	1.2126		2.2771	2.2771	2.4518	3.1254	2.4518	3.1254
N3	1.3774	2.2771		2.3112	1.0061	1.0064	3.1923	2.5039
N4	1.3774	2.2771	2.3112		3.1923	2.5039	1.0061	1.0064
H5	2.0060	2.4518	1.0061	3.1923		1.6998	3.9892	3.4970
H6	2.0609	3.1254	1.0064	2.5039	1.6998		3.4970	2.4153
H7	2.0060	2.4518	3.1923	1.0061	3.9892	3.4970		1.6998
H8	2.0609	3.1254	2.5039	1.0064	3.4970	2.4153	1.6998

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.704	C1	N3	H6	118.842
C1	N4	H7	113.704	C1	N4	H8	118.842
O2	C1	N3	122.968	O2	C1	N4	122.968
N3	C1	N4	114.063	H5	N3	H6	115.261
H7	N4	H8	115.261

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.231
2	O	-0.369
3	N	-0.408
4	N	-0.408
5	H	0.249
6	H	0.228
7	H	0.249
8	H	0.228

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	-3.921	3.921
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.281	3.139	0.000
y	3.139	-17.579	0.000
z	0.000	0.000	-25.177

Traceless
	x	y	z
x	-3.904	3.139	0.000
y	3.139	7.650	0.000
z	0.000	0.000	-3.747

Polar
3z²-r²	-7.493
x²-y²	-7.703
xy	3.139
xz	0.000
yz	0.000

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

	x	y	z
x	3.052	0.114	0.000
y	0.114	5.037	0.000
z	0.000	0.000	5.351

<r²> (average value of r²) Å²

<r²>	68.382
(<r²>)^1/2	8.269

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at PBE1PBE/TZVP

	hartrees
Energy at 0K	-225.105276
Energy at 298.15K
HF Energy	-225.105276
Nuclear repulsion energy	124.214627

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 PBE1PBE/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3768	3615	49.75
2	A'	3644	3497	9.59
3	A'	1819	1746	502.28
4	A'	1642	1575	10.08
5	A'	1171	1124	1.58
6	A'	979	939	10.33
7	A'	775	744	15.20
8	A'	553	531	24.50
9	A'	482	463	6.54
10	A'	316	303	433.25
11	A"	3765	3613	40.76
12	A"	3635	3488	61.18
13	A"	1631	1566	259.70
14	A"	1438	1380	222.00
15	A"	1012	971	16.43
16	A"	577	553	17.70
17	A"	385	370	31.33
18	A"	108i	104i	37.30

Unscaled Zero Point Vibrational Energy (zpe) 13741.4 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 13186.3 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 PBE1PBE/TZVP

A	B	C
0.37856	0.34791	0.18182

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

Geometric Data calculated at PBE1PBE/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.140	0.000
O2	0.029	1.354	0.000
N3	0.029	-0.598	1.157
N4	0.029	-0.598	-1.157
H5	-0.125	-0.076	2.001
H6	-0.207	-1.574	1.171
H7	-0.125	-0.076	-2.001
H8	-0.207	-1.574	-1.171

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2141	1.3723	1.3723	2.0172	2.0861	2.0172	2.0861
O2	1.2141		2.2687	2.2687	2.4645	3.1616	2.4645	3.1616
N3	1.3723	2.2687		2.3138	1.0044	1.0041	3.2047	2.5348
N4	1.3723	2.2687	2.3138		3.2047	2.5348	1.0044	1.0041
H5	2.0172	2.4645	1.0044	3.2047		1.7144	4.0027	3.5086
H6	2.0861	3.1616	1.0041	2.5348	1.7144		3.5086	2.3412
H7	2.0172	2.4645	3.2047	1.0044	4.0027	3.5086		1.7144
H8	2.0861	3.1616	2.5348	1.0041	3.5086	2.3412	1.7144

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.278	C1	N3	H6	122.000
C1	N4	H7	115.278	C1	N4	H8	122.000
O2	C1	N3	122.489	O2	C1	N4	122.489
N3	C1	N4	114.928	H5	N3	H6	117.210
H7	N4	H8	117.210

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.248
2	O	-0.380
3	N	-0.411
4	N	-0.411
5	H	0.255
6	H	0.222
7	H	0.255
8	H	0.222

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

	x	y	z	Total
	-1.294	-4.273	0.000	4.465
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.876	1.355	0.000
y	1.355	-24.536	0.000
z	0.000	0.000	-17.000

Traceless
	x	y	z
x	-5.108	1.355	0.000
y	1.355	-3.098	0.000
z	0.000	0.000	8.206

Polar
3z²-r²	16.411
x²-y²	-1.340
xy	1.355
xz	0.000
yz	0.000

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

	x	y	z
x	2.986	0.071	0.000
y	0.071	5.321	0.000
z	0.000	0.000	5.036

<r²> (average value of r²) Å²

<r²>	68.407
(<r²>)^1/2	8.271

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at PBE1PBE/TZVP

	hartrees
Energy at 0K	-225.105043
Energy at 298.15K
HF Energy	-225.105043
Nuclear repulsion energy	124.291951

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 PBE1PBE/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3793	3639	62.38
2	A₁	3661	3513	7.80
3	A₁	1816	1742	529.64
4	A₁	1634	1568	2.50
5	A₁	1153	1107	0.16
6	A₁	984	944	9.62
7	A₁	483	463	3.26
8	A₂	363	348	0.00
9	A₂	355i	341i	0.00
10	B₁	774	743	5.13
11	B₁	566	543	10.26
12	B₁	225i	216i	491.91
13	B₂	3790	3637	46.29
14	B₂	3652	3505	75.63
15	B₂	1628	1562	300.92
16	B₂	1440	1382	229.11
17	B₂	993	953	12.02
18	B₂	572	549	13.20

Unscaled Zero Point Vibrational Energy (zpe) 13359.1 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 12819.4 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 PBE1PBE/TZVP

A	B	C
0.37894	0.34901	0.18168

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

Geometric Data calculated at PBE1PBE/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.140
O2	0.000	1.355
N3	1.154	-0.595
N4	-1.154	-0.595
H5	2.017	-0.084
H6	1.181	-1.597
H7	-2.017	-0.084
H8	-1.181	-1.597

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2149	1.3681	1.3681	2.0298	2.1003	2.0298	2.1003
O2	1.2149		2.2657	2.2657	2.4784	3.1793	2.4784	3.1793
N3	1.3681	2.2657		2.3078	1.0028	1.0024	3.2120	2.5404
N4	1.3681	2.2657	2.3078		3.2120	2.5404	1.0028	1.0024
H5	2.0298	2.4784	1.0028	3.2120		1.7282	4.0347	3.5374
H6	2.1003	3.1793	1.0024	2.5404	1.7282		3.5374	2.3612
H7	2.0298	2.4784	3.2120	1.0028	4.0347	3.5374		1.7282
H8	2.1003	3.1793	2.5404	1.0024	3.5374	2.3612	1.7282

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.931	C1	N3	H6	124.022
C1	N4	H7	116.931	C1	N4	H8	124.022
O2	C1	N3	122.497	O2	C1	N4	122.497
N3	C1	N4	115.006	H5	N3	H6	119.047
H7	N4	H8	119.047

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.272
2	O	-0.387
3	N	-0.435
4	N	-0.435
5	H	0.261
6	H	0.231
7	H	0.261
8	H	0.231

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	-4.483	4.483
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.129	0.000	0.000
y	0.000	-16.527	0.000
z	0.000	0.000	-24.215

Traceless
	x	y	z
x	-5.759	0.000	0.000
y	0.000	8.645	0.000
z	0.000	0.000	-2.887

Polar
3z²-r²	-5.773
x²-y²	-9.602
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	2.933	0.000	0.000
y	0.000	5.011	0.000
z	0.000	0.000	5.263

<r²> (average value of r²) Å²

<r²>	68.365
(<r²>)^1/2	8.268

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: PBE1PBE/TZVP

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

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All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: PBE1PBE/TZVP

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)