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-pVDZ

	hartrees
Energy at 0K	-225.028104
Energy at 298.15K	-225.034224
HF Energy	-225.028104
Nuclear repulsion energy	122.487805

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3569	3548	16.63
2	A	3452	3432	0.17
3	A	1780	1770	309.50
4	A	1548	1539	0.14
5	A	1143	1136	3.83
6	A	929	924	5.51
7	A	614	610	88.67
8	A	455	453	0.93
9	A	382	379	59.18
10	B	3569	3548	24.48
11	B	3447	3427	19.53
12	B	1555	1546	164.48
13	B	1376	1368	156.67
14	B	1018	1013	24.20
15	B	758	754	78.89
16	B	569	566	165.35
17	B	531	528	104.77
18	B	432	430	54.02

Unscaled Zero Point Vibrational Energy (zpe) 13563.9 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 13485.2 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-pVDZ

A	B	C
0.36348	0.34112	0.17808

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

Geometric Data calculated at PBEPBEultrafine/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	-0.063
H6	0.510	1.121	-1.510
H7	-0.265	-1.983	-0.063
H8	-0.510	-1.121	-1.510

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2287	1.3998	1.3998	2.0116	2.0639	2.0116	2.0639
O2	1.2287		2.3151	2.3151	2.4634	3.1368	2.4634	3.1368
N3	1.3998	2.3151		2.3386	1.0234	1.0243	3.2129	2.5083
N4	1.3998	2.3151	2.3386		3.2129	2.5083	1.0234	1.0243
H5	2.0116	2.4634	1.0234	3.2129		1.7027	4.0015	3.5116
H6	2.0639	3.1368	1.0243	2.5083	1.7027		3.5116	2.4632
H7	2.0116	2.4634	3.2129	1.0234	4.0015	3.5116		1.7027
H8	2.0639	3.1368	2.5083	1.0243	3.5116	2.4632	1.7027

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	111.281	C1	N3	H6	115.870
C1	N4	H7	111.281	C1	N4	H8	115.870
O2	C1	N3	123.348	O2	C1	N4	123.348
N3	C1	N4	113.305	H5	N3	H6	112.515
H7	N4	H8	112.515

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/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	-3.335	3.335
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.989	3.463	0.000
y	3.463	-18.003	0.000
z	0.000	0.000	-24.559

Traceless
	x	y	z
x	-2.707	3.463	0.000
y	3.463	6.271	0.000
z	0.000	0.000	-3.563

Polar
3z²-r²	-7.127
x²-y²	-5.985
xy	3.463
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 PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-225.026069
Energy at 298.15K	-225.031873
HF Energy	-225.026069
Nuclear repulsion energy	122.500847

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3594	3573	16.09
2	A'	3471	3451	5.68
3	A'	1771	1761	322.64
4	A'	1557	1548	15.19
5	A'	1139	1132	4.20
6	A'	936	931	6.62
7	A'	742	737	28.89
8	A'	535	532	90.96
9	A'	477	474	111.58
10	A'	439	437	113.82
11	A"	3592	3571	32.31
12	A"	3460	3440	14.74
13	A"	1545	1537	186.46
14	A"	1379	1371	147.84
15	A"	986	980	23.40
16	A"	554	551	35.83
17	A"	442	439	104.57
18	A"	217	216	24.20

Unscaled Zero Point Vibrational Energy (zpe) 13418.7 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 13340.9 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-pVDZ

A	B	C
0.36660	0.33919	0.17755

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

Geometric Data calculated at PBEPBEultrafine/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	-0.197	-0.063	1.998
H6	-0.351	-1.555	1.169
H7	-0.197	-0.063	-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	2.0188	2.0915	2.0188	2.0915
O2	1.2302		2.3056	2.3056	2.4715	3.1763	2.4715	3.1763
N3	1.3957	2.3056		2.3458	1.0217	1.0223	3.2277	2.5554
N4	1.3957	2.3056	2.3458		3.2277	2.5554	1.0217	1.0223
H5	2.0188	2.4715	1.0217	3.2277		1.7141	3.9960	3.5044
H6	2.0915	3.1763	1.0223	2.5554	1.7141		3.5044	2.3381
H7	2.0188	2.4715	3.2277	1.0217	3.9960	3.5044		1.7141
H8	2.0915	3.1763	2.5554	1.0223	3.5044	2.3381	1.7141

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.337	C1	N3	H6	118.954
C1	N4	H7	112.337	C1	N4	H8	118.954
O2	C1	N3	122.685	O2	C1	N4	122.685
N3	C1	N4	114.364	H5	N3	H6	113.983
H7	N4	H8	113.983

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/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
	-1.839	-3.612	0.000	4.054
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	-24.060	0.000
z	0.000	0.000	-17.414

Traceless
	x	y	z
x	-3.846	1.887	0.000
y	1.887	-3.061	0.000
z	0.000	0.000	6.907

Polar
3z²-r²	13.815
x²-y²	-0.523
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	0.237	0.000
y	0.237	5.066	0.000
z	0.000	0.000	5.176

<r²> (average value of r²) Å²

<r²>	69.384
(<r²>)^1/2	8.330

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-225.024428
Energy at 298.15K
HF Energy	-225.024428
Nuclear repulsion energy	122.720769

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3664	3643	29.77
2	A₁	3521	3500	1.79
3	A₁	1767	1757	361.33
4	A₁	1530	1521	2.35
5	A₁	1094	1088	0.17
6	A₁	950	945	5.70
7	A₁	458	456	3.34
8	A₂	356	354	0.00
9	A₂	439i	436i	0.00
10	B₁	743	738	2.49
11	B₁	558	554	9.96
12	B₁	360i	358i	385.80
13	B₂	3662	3641	48.74
14	B₂	3509	3489	33.18
15	B₂	1541	1532	306.70
16	B₂	1382	1374	123.75
17	B₂	940	935	12.25
18	B₂	542	539	13.35

Unscaled Zero Point Vibrational Energy (zpe) 12708.3 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 12634.6 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.36779	0.34201	0.17722

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

Geometric Data calculated at PBEPBEultrafine/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	1.196	-1.620
H7	-2.039	-0.084
H8	-1.196	-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	2.5071	3.2259	2.5071	3.2259
N3	1.3842	2.2968		2.3305	1.0167	1.0170	3.2460	2.5711
N4	1.3842	2.2968	2.3305		3.2460	2.5711	1.0167	1.0170
H5	2.0513	2.5071	1.0167	3.2460		1.7525	4.0775	3.5816
H6	2.1311	3.2259	1.0170	2.5711	1.7525		3.5816	2.3928
H7	2.0513	2.5071	3.2460	1.0167	4.0775	3.5816		1.7525
H8	2.1311	3.2259	2.5711	1.0170	3.5816	2.3928	1.7525

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.560	C1	N3	H6	124.418
C1	N4	H7	116.560	C1	N4	H8	124.418
O2	C1	N3	122.663	O2	C1	N4	122.663
N3	C1	N4	114.673	H5	N3	H6	119.022
H7	N4	H8	119.022

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/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	-4.120	4.120
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	-5.379	0.000	0.000
y	0.000	7.946	0.000
z	0.000	0.000	-2.566

Polar
3z²-r²	-5.133
x²-y²	-8.883
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>	69.278
(<r²>)^1/2	8.323

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)