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 PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-225.028092
Energy at 298.15K	-225.034206
HF Energy	-225.028092
Nuclear repulsion energy	122.488713

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3568	3547	16.63
2	A	3451	3431	0.15
3	A	1780	1770	309.47
4	A	1548	1539	0.13
5	A	1142	1136	3.72
6	A	929	924	5.49
7	A	611	608	87.85
8	A	455	452	1.08
9	A	380	378	59.65
10	B	3568	3547	24.43
11	B	3447	3427	19.64
12	B	1554	1545	164.78
13	B	1376	1368	156.77
14	B	1017	1011	24.17
15	B	758	754	78.63
16	B	569	565	160.55
17	B	529	526	107.10
18	B	432	429	56.96

Unscaled Zero Point Vibrational Energy (zpe) 13557.0 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 13478.4 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 PBEPBE/cc-pVDZ

A	B	C
0.36355	0.34108	0.17807

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.146
O2	0.000	0.000	1.375
N3	0.000	1.169	-0.623
N4	0.000	-1.169	-0.623
H5	0.265	1.983	-0.062
H6	0.509	1.121	-1.511
H7	-0.265	-1.983	-0.062
H8	-0.509	-1.121	-1.511

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2287	1.3997	1.3997	2.0116	2.0643	2.0116	2.0643
O2	1.2287		2.3150	2.3150	2.4633	3.1371	2.4633	3.1371
N3	1.3997	2.3150		2.3388	1.0233	1.0243	3.2130	2.5089
N4	1.3997	2.3150	2.3388		3.2130	2.5089	1.0233	1.0243
H5	2.0116	2.4633	1.0233	3.2130		1.7028	4.0015	3.5122
H6	2.0643	3.1371	1.0243	2.5089	1.7028		3.5122	2.4634
H7	2.0116	2.4633	3.2130	1.0233	4.0015	3.5122		1.7028
H8	2.0643	3.1371	2.5089	1.0243	3.5122	2.4634	1.7028

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	111.285	C1	N3	H6	115.907
C1	N4	H7	111.285	C1	N4	H8	115.907
O2	C1	N3	123.337	O2	C1	N4	123.337
N3	C1	N4	113.326	H5	N3	H6	112.528
H7	N4	H8	112.528

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.096
2	O	-0.253
3	N	-0.121
4	N	-0.121
5	H	0.105
6	H	0.095
7	H	0.105
8	H	0.095

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	-3.338	3.338
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.992	3.461	0.000
y	3.461	-18.000	0.000
z	0.000	0.000	-24.553

Traceless
	x	y	z
x	-2.716	3.461	0.000
y	3.461	6.273	0.000
z	0.000	0.000	-3.557

Polar
3z²-r²	-7.114
x²-y²	-5.992
xy	3.461
xz	0.000
yz	0.000

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

	x	y	z
x	2.356	0.308	0.000
y	0.308	5.132	0.000
z	0.000	0.000	5.023

<r²> (average value of r²) Å²

<r²>	69.294
(<r²>)^1/2	8.324

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-225.026071
Energy at 298.15K	-225.031894
HF Energy	-225.026071
Nuclear repulsion energy	122.501770

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3594	3573	16.08
2	A'	3471	3451	5.68
3	A'	1771	1761	322.59
4	A'	1557	1548	15.10
5	A'	1139	1133	4.21
6	A'	936	931	6.63
7	A'	742	737	28.51
8	A'	536	533	91.23
9	A'	480	477	120.84
10	A'	440	438	104.74
11	A"	3591	3570	32.01
12	A"	3460	3440	15.06
13	A"	1546	1537	186.59
14	A"	1379	1371	147.78
15	A"	987	982	23.43
16	A"	555	551	35.39
17	A"	443	441	105.09
18	A"	227	226	24.00

Unscaled Zero Point Vibrational Energy (zpe) 13427.7 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 13349.8 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 PBEPBE/cc-pVDZ

A	B	C
0.36665	0.33916	0.17755

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.142	0.000
O2	0.048	1.371	0.000
N3	0.048	-0.613	1.173
N4	0.048	-0.613	-1.173
H5	-0.196	-0.062	1.998
H6	-0.351	-1.555	1.169
H7	-0.196	-0.062	-1.998
H8	-0.351	-1.555	-1.169

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2302	1.3957	1.3957	2.0187	2.0916	2.0187	2.0916
O2	1.2302		2.3055	2.3055	2.4712	3.1763	2.4712	3.1763
N3	1.3957	2.3055		2.3459	1.0216	1.0223	3.2277	2.5557
N4	1.3957	2.3055	2.3459		3.2277	2.5557	1.0216	1.0223
H5	2.0187	2.4712	1.0216	3.2277		1.7141	3.9959	3.5048
H6	2.0916	3.1763	1.0223	2.5557	1.7141		3.5048	2.3387
H7	2.0187	2.4712	3.2277	1.0216	3.9959	3.5048		1.7141
H8	2.0916	3.1763	2.5557	1.0223	3.5048	2.3387	1.7141

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.332	C1	N3	H6	118.963
C1	N4	H7	112.332	C1	N4	H8	118.963
O2	C1	N3	122.680	O2	C1	N4	122.680
N3	C1	N4	114.373	H5	N3	H6	113.987
H7	N4	H8	113.987

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.101
2	O	-0.261
3	N	-0.111
4	N	-0.111
5	H	0.106
6	H	0.085
7	H	0.106
8	H	0.085

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

	x	y	z	Total
	-1.838	-3.612	0.000	4.053
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.583	1.887	0.000
y	1.887	-24.059	0.000
z	0.000	0.000	-17.412

Traceless
	x	y	z
x	-3.847	1.887	0.000
y	1.887	-3.062	0.000
z	0.000	0.000	6.909

Polar
3z²-r²	13.818
x²-y²	-0.524
xy	1.887
xz	0.000
yz	0.000

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

	x	y	z
x	2.245	0.238	0.000
y	0.238	5.066	0.000
z	0.000	0.000	5.177

<r²> (average value of r²) Å²

<r²>	69.383
(<r²>)^1/2	8.330

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-225.024422
Energy at 298.15K
HF Energy	-225.024422
Nuclear repulsion energy	122.720698

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3664	3643	29.81
2	A₁	3521	3500	1.74
3	A₁	1767	1757	361.25
4	A₁	1530	1521	2.33
5	A₁	1094	1088	0.16
6	A₁	950	944	5.69
7	A₁	459	456	3.35
8	A₂	355	353	0.00
9	A₂	438i	435i	0.00
10	B₁	743	738	2.47
11	B₁	557	554	9.63
12	B₁	360i	358i	386.07
13	B₂	3662	3641	48.48
14	B₂	3509	3489	33.40
15	B₂	1540	1532	306.89
16	B₂	1382	1374	123.49
17	B₂	940	934	12.27
18	B₂	542	538	13.37

Unscaled Zero Point Vibrational Energy (zpe) 12708.0 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 12634.3 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 PBEPBE/cc-pVDZ

A	B	C
0.36782	0.34198	0.17722

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.143
O2	0.000	1.375
N3	1.165	-0.604
N4	-1.165	-0.604
H5	2.039	-0.084
H6	1.197	-1.620
H7	-2.039	-0.084
H8	-1.197	-1.620

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2322	1.3842	1.3842	2.0513	2.1311	2.0513	2.1311
O2	1.2322		2.2968	2.2968	2.5069	3.2259	2.5069	3.2259
N3	1.3842	2.2968		2.3306	1.0167	1.0170	3.2460	2.5713
N4	1.3842	2.2968	2.3306		3.2460	2.5713	1.0167	1.0170
H5	2.0513	2.5069	1.0167	3.2460		1.7525	4.0775	3.5817
H6	2.1311	3.2259	1.0170	2.5713	1.7525		3.5817	2.3931
H7	2.0513	2.5069	3.2460	1.0167	4.0775	3.5817		1.7525
H8	2.1311	3.2259	2.5713	1.0170	3.5817	2.3931	1.7525

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.556	C1	N3	H6	124.420
C1	N4	H7	116.556	C1	N4	H8	124.420
O2	C1	N3	122.660	O2	C1	N4	122.660
N3	C1	N4	114.680	H5	N3	H6	119.024
H7	N4	H8	119.024

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.121
2	O	-0.273
3	N	-0.110
4	N	-0.110
5	H	0.105
6	H	0.081
7	H	0.105
8	H	0.081

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	-4.119	4.119
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.146	0.000	0.000
y	0.000	-16.262	0.000
z	0.000	0.000	-23.270

Traceless
	x	y	z
x	-5.380	0.000	0.000
y	0.000	7.946	0.000
z	0.000	0.000	-2.566

Polar
3z²-r²	-5.132
x²-y²	-8.884
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	2.061	0.000	0.000
y	0.000	5.175	0.000
z	0.000	0.000	5.085

<r²> (average value of r²) Å²

<r²>	69.279
(<r²>)^1/2	8.323

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: PBEPBE/cc-pVDZ

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: PBEPBE/cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)