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 PBEPBEultrafine/cc-pVTZ

	hartrees
Energy at 0K	-225.106645
Energy at 298.15K	-225.112732
HF Energy	-225.106645
Nuclear repulsion energy	123.011008

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 PBEPBEultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3599	3574	21.02
2	A	3487	3462	0.93
3	A	1751	1739	344.99
4	A	1573	1562	0.00
5	A	1142	1134	3.25
6	A	925	918	6.63
7	A	570	566	76.92
8	A	456	452	2.19
9	A	375	372	55.72
10	B	3598	3573	28.44
11	B	3481	3457	26.66
12	B	1574	1563	163.73
13	B	1371	1362	182.32
14	B	1012	1005	24.66
15	B	751	746	52.39
16	B	564	560	119.92
17	B	525	522	131.68
18	B	438	435	112.86

Unscaled Zero Point Vibrational Energy (zpe) 13595.2 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 13501.4 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 PBEPBEultrafine/cc-pVTZ

A	B	C
0.36780	0.34290	0.17913

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

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.144
O2	0.000	0.000	1.369
N3	0.000	1.166	-0.617
N4	0.000	-1.166	-0.617
H5	0.232	1.987	-0.068
H6	0.454	1.133	-1.524
H7	-0.232	-1.987	-0.068
H8	-0.454	-1.133	-1.524

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2246	1.3924	1.3924	2.0120	2.0671	2.0120	2.0671
O2	1.2246		2.3025	2.3025	2.4631	3.1398	2.4631	3.1398
N3	1.3924	2.3025		2.3324	1.0146	1.0154	3.2094	2.5132
N4	1.3924	2.3025	2.3324		3.2094	2.5132	1.0146	1.0154
H5	2.0120	2.4631	1.0146	3.2094		1.7031	4.0017	3.5112
H6	2.0671	3.1398	1.0154	2.5132	1.7031		3.5112	2.4413
H7	2.0120	2.4631	3.2094	1.0146	4.0017	3.5112		1.7031
H8	2.0671	3.1398	2.5132	1.0154	3.5112	2.4413	1.7031

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.475	C1	N3	H6	117.442
C1	N4	H7	112.475	C1	N4	H8	117.442
O2	C1	N3	123.116	O2	C1	N4	123.116
N3	C1	N4	113.768	H5	N3	H6	114.062
H7	N4	H8	114.062

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.199
2	O	-0.317
3	N	-0.235
4	N	-0.235
5	H	0.156
6	H	0.138
7	H	0.156
8	H	0.138

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	-3.584	3.584
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.827	3.213	0.000
y	3.213	-18.019	0.000
z	0.000	0.000	-25.031

Traceless
	x	y	z
x	-3.302	3.213	0.000
y	3.213	6.910	0.000
z	0.000	0.000	-3.608

Polar
3z²-r²	-7.215
x²-y²	-6.808
xy	3.213
xz	0.000
yz	0.000

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

	x	y	z
x	3.135	0.223	0.000
y	0.223	5.694	0.000
z	0.000	0.000	5.615

<r²> (average value of r²) Å²

<r²>	69.249
(<r²>)^1/2	8.322

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at PBEPBEultrafine/cc-pVTZ

	hartrees
Energy at 0K	-225.105122
Energy at 298.15K	-225.110838
HF Energy	-225.105122
Nuclear repulsion energy	123.042575

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 PBEPBEultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3623	3598	21.17
2	A'	3506	3481	4.00
3	A'	1743	1731	360.87
4	A'	1581	1570	12.41
5	A'	1139	1131	3.14
6	A'	932	925	8.56
7	A'	741	736	16.80
8	A'	532	528	39.23
9	A'	464	460	42.31
10	A'	421	418	266.25
11	A"	3620	3595	34.87
12	A"	3495	3471	25.37
13	A"	1565	1554	180.59
14	A"	1376	1366	181.92
15	A"	980	973	22.83
16	A"	552	548	25.21
17	A"	412	409	81.33
18	A"	195	193	32.93

Unscaled Zero Point Vibrational Energy (zpe) 13436.9 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 13344.2 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 PBEPBEultrafine/cc-pVTZ

A	B	C
0.37065	0.34140	0.17871

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

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.140	0.000
O2	0.040	1.366	0.000
N3	0.040	-0.607	1.169
N4	0.040	-0.607	-1.169
H5	-0.173	-0.069	2.000
H6	-0.293	-1.565	1.172
H7	-0.173	-0.069	-2.000
H8	-0.293	-1.565	-1.172

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2261	1.3883	1.3883	2.0192	2.0908	2.0192	2.0908
O2	1.2261		2.2938	2.2938	2.4710	3.1740	2.4710	3.1740
N3	1.3883	2.2938		2.3382	1.0130	1.0136	3.2218	2.5513
N4	1.3883	2.2938	2.3382		3.2218	2.5513	1.0130	1.0136
H5	2.0192	2.4710	1.0130	3.2218		1.7138	4.0005	3.5095
H6	2.0908	3.1740	1.0136	2.5513	1.7138		3.5095	2.3445
H7	2.0192	2.4710	3.2218	1.0130	4.0005	3.5095		1.7138
H8	2.0908	3.1740	2.5513	1.0136	3.5095	2.3445	1.7138

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.544	C1	N3	H6	120.222
C1	N4	H7	113.544	C1	N4	H8	120.222
O2	C1	N3	122.538	O2	C1	N4	122.538
N3	C1	N4	114.732	H5	N3	H6	115.485
H7	N4	H8	115.485

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.197
2	O	-0.324
3	N	-0.223
4	N	-0.223
5	H	0.159
6	H	0.128
7	H	0.159
8	H	0.128

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

	x	y	z	Total
	-1.583	-3.856	0.000	4.168
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.368	1.677	0.000
y	1.677	-24.515	0.000
z	0.000	0.000	-17.500

Traceless
	x	y	z
x	-4.361	1.677	0.000
y	1.677	-3.081	0.000
z	0.000	0.000	7.442

Polar
3z²-r²	14.883
x²-y²	-0.854
xy	1.677
xz	0.000
yz	0.000

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

	x	y	z
x	3.069	0.148	0.000
y	0.148	5.638	0.000
z	0.000	0.000	5.719

<r²> (average value of r²) Å²

<r²>	69.301
(<r²>)^1/2	8.325

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at PBEPBEultrafine/cc-pVTZ

	hartrees
Energy at 0K	-225.104183
Energy at 298.15K
HF Energy	-225.104183
Nuclear repulsion energy	123.222412

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 PBEPBEultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3674	3649	31.89
2	A₁	3542	3518	2.53
3	A₁	1738	1726	395.76
4	A₁	1565	1554	0.98
5	A₁	1104	1096	0.26
6	A₁	942	935	7.75
7	A₁	459	456	3.64
8	A₂	349	347	0.00
9	A₂	410i	407i	0.00
10	B₁	742	737	1.52
11	B₁	554	550	8.76
12	B₁	324i	322i	380.54
13	B₂	3672	3646	46.53
14	B₂	3531	3507	39.71
15	B₂	1560	1549	253.62
16	B₂	1381	1371	187.71
17	B₂	946	939	15.42
18	B₂	543	539	12.43

Unscaled Zero Point Vibrational Energy (zpe) 12783.3 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 12695.1 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 PBEPBEultrafine/cc-pVTZ

A	B	C
0.37148	0.34374	0.17854

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

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.141
O2	0.000	1.369
N3	1.163	-0.601
N4	-1.163	-0.601
H5	2.031	-0.085
H6	1.191	-1.610
H7	-2.031	-0.085
H8	-1.191	-1.610

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2276	1.3794	1.3794	2.0435	2.1185	2.0435	2.1185
O2	1.2276		2.2874	2.2874	2.4980	3.2087	2.4980	3.2087
N3	1.3794	2.2874		2.3256	1.0095	1.0100	3.2350	2.5616
N4	1.3794	2.2874	2.3256		3.2350	2.5616	1.0095	1.0100
H5	2.0435	2.4980	1.0095	3.2350		1.7407	4.0618	3.5649
H6	2.1185	3.2087	1.0100	2.5616	1.7407		3.5649	2.3828
H7	2.0435	2.4980	3.2350	1.0095	4.0618	3.5649		1.7407
H8	2.1185	3.2087	2.5616	1.0100	3.5649	2.3828	1.7407

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.760	C1	N3	H6	124.173
C1	N4	H7	116.760	C1	N4	H8	124.173
O2	C1	N3	122.548	O2	C1	N4	122.548
N3	C1	N4	114.904	H5	N3	H6	119.067
H7	N4	H8	119.067

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.195
2	O	-0.330
3	N	-0.227
4	N	-0.227
5	H	0.162
6	H	0.133
7	H	0.162
8	H	0.133

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	-4.236	4.236
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.819	0.000	0.000
y	0.000	-16.624	0.000
z	0.000	0.000	-23.933

Traceless
	x	y	z
x	-5.540	0.000	0.000
y	0.000	8.252	0.000
z	0.000	0.000	-2.712

Polar
3z²-r²	-5.423
x²-y²	-9.195
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	2.974	0.000	0.000
y	0.000	5.695	0.000
z	0.000	0.000	5.617

<r²> (average value of r²) Å²

<r²>	69.203
(<r²>)^1/2	8.319

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: PBEPBEultrafine/cc-pVTZ

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: PBEPBEultrafine/cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)