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/3-21G*

	hartrees
Energy at 0K	-223.760563
Energy at 298.15K	-223.766177
HF Energy	-223.760563
Nuclear repulsion energy	121.843128

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3603	3435	16.01
2	A	3468	3307	1.27
3	A	1728	1648	259.73
4	A	1633	1557	0.29
5	A	1129	1076	0.31
6	A	928	885	3.92
7	A	472	450	3.62
8	A	440	419	3.57
9	A	124	118	19.49
10	B	3600	3432	36.49
11	B	3456	3295	21.58
12	B	1608	1533	163.42
13	B	1386	1322	252.36
14	B	977	931	19.08
15	B	763	727	78.78
16	B	566	540	70.06
17	B	534	509	12.46
18	B	405	386	568.65

Unscaled Zero Point Vibrational Energy (zpe) 13409.0 cm^-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 12785.5 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/3-21G*

A	B	C
0.35621	0.34246	0.17480

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

Geometric Data calculated at PBEPBE/3-21G*

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	1.398
N3	0.000	1.164	-0.616
N4	0.000	-1.164	-0.616
H5	0.023	2.044	-0.103
H6	0.172	1.179	-1.621
H7	-0.023	-2.044	-0.103
H8	-0.172	-1.179	-1.621

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2503	1.3921	1.3921	2.0593	2.1325	2.0593	2.1325
O2	1.2503		2.3261	2.3261	2.5360	3.2455	2.5360	3.2455
N3	1.3921	2.3261		2.3279	1.0187	1.0198	3.2486	2.5551
N4	1.3921	2.3261	2.3279		3.2486	2.5551	1.0187	1.0198
H5	2.0593	2.5360	1.0187	3.2486		1.7534	4.0879	3.5676
H6	2.1325	3.2455	1.0198	2.5551	1.7534		3.5676	2.3827
H7	2.0593	2.5360	3.2486	1.0187	4.0879	3.5676		1.7534
H8	2.1325	3.2455	2.5551	1.0198	3.5676	2.3827	1.7534

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.494	C1	N3	H6	123.559
C1	N4	H7	116.494	C1	N4	H8	123.559
O2	C1	N3	123.265	O2	C1	N4	123.265
N3	C1	N4	113.470	H5	N3	H6	118.665
H7	N4	H8	118.665

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.772
2	O	-0.501
3	N	-0.751
4	N	-0.751
5	H	0.319
6	H	0.296
7	H	0.319
8	H	0.296

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	-4.067	4.067
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.042	1.004	0.000
y	1.004	-15.978	0.000
z	0.000	0.000	-23.206

Traceless
	x	y	z
x	-5.451	1.004	0.000
y	1.004	8.146	0.000
z	0.000	0.000	-2.696

Polar
3z²-r²	-5.391
x²-y²	-9.065
xy	1.004
xz	0.000
yz	0.000

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

	x	y	z
x	1.137	0.025	0.000
y	0.025	4.427	0.000
z	0.000	0.000	4.568

<r²> (average value of r²) Å²

<r²>	69.886
(<r²>)^1/2	8.360

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at PBEPBE/3-21G*

	hartrees
Energy at 0K	-223.760548
Energy at 298.15K
HF Energy	-223.760548
Nuclear repulsion energy	121.868229

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3609	3442	16.32
2	A'	3474	3312	1.26
3	A'	1727	1647	263.46
4	A'	1633	1557	0.36
5	A'	1127	1075	0.24
6	A'	930	887	4.03
7	A'	766	730	76.20
8	A'	570	544	46.82
9	A'	471	449	3.70
10	A'	402	384	620.85
11	A"	3606	3438	38.44
12	A"	3461	3300	22.10
13	A"	1606	1532	167.51
14	A"	1388	1324	255.68
15	A"	969	924	16.79
16	A"	534	510	12.24
17	A"	429	410	0.00
18	A"	85i	81i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13308.5 cm^-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 12689.7 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/3-21G*

A	B	C
0.35697	0.34225	0.17473

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

Geometric Data calculated at PBEPBE/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.147	0.000
O2	-0.000	1.397	0.000
N3	0.000	-0.613	1.165
N4	0.000	-0.613	-1.165
H5	0.000	-0.102	2.045
H6	0.000	-1.633	1.185
H7	0.000	-0.102	-2.045
H8	0.000	-1.633	-1.185

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2507	1.3908	1.3908	2.0603	2.1379	2.0603	2.1379
O2	1.2507		2.3237	2.3237	2.5361	3.2535	2.5361	3.2535
N3	1.3908	2.3237		2.3294	1.0182	1.0193	3.2504	2.5616
N4	1.3908	2.3237	2.3294		3.2504	2.5616	1.0182	1.0193
H5	2.0603	2.5361	1.0182	3.2504		1.7553	4.0905	3.5748
H6	2.1379	3.2535	1.0193	2.5616	1.7553		3.5748	2.3708
H7	2.0603	2.5361	3.2504	1.0182	4.0905	3.5748		1.7553
H8	2.1379	3.2535	2.5616	1.0193	3.5748	2.3708	1.7553

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.734	C1	N3	H6	124.292
C1	N4	H7	116.734	C1	N4	H8	124.292
O2	C1	N3	123.128	O2	C1	N4	123.128
N3	C1	N4	113.744	H5	N3	H6	118.974
H7	N4	H8	118.974

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.780
2	O	-0.503
3	N	-0.754
4	N	-0.754
5	H	0.320
6	H	0.295
7	H	0.320
8	H	0.295

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

	x	y	z	Total
	0.002	-4.149	0.000	4.149
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.157	0.001	0.000
y	0.001	-23.032	0.000
z	0.000	0.000	-15.887

Traceless
	x	y	z
x	-5.697	0.001	0.000
y	0.001	-2.510	0.000
z	0.000	0.000	8.207

Polar
3z²-r²	16.414
x²-y²	-2.125
xy	0.001
xz	0.000
yz	0.000

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

	x	y	z
x	1.104	-0.000	0.000
y	-0.000	4.574	0.000
z	0.000	0.000	4.428

<r²> (average value of r²) Å²

<r²>	69.877
(<r²>)^1/2	8.359

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at PBEPBE/3-21G*

	hartrees
Energy at 0K	-223.760548
Energy at 298.15K
HF Energy	-223.760548
Nuclear repulsion energy	121.864603

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3610	3442	16.31
2	A₁	3474	3312	1.27
3	A₁	1728	1648	263.72
4	A₁	1634	1558	0.48
5	A₁	1128	1075	0.23
6	A₁	929	886	4.06
7	A₁	471	449	3.69
8	A₂	429	409	0.00
9	A₂	87i	83i	0.00
10	B₁	766	730	76.07
11	B₁	570	543	46.00
12	B₁	402	383	621.91
13	B₂	3606	3438	38.46
14	B₂	3461	3300	22.10
15	B₂	1606	1531	167.01
16	B₂	1387	1323	255.80
17	B₂	968	923	16.95
18	B₂	534	509	12.20

Unscaled Zero Point Vibrational Energy (zpe) 13306.9 cm^-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 12688.1 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 PBEPBE/3-21G*

A	B	C
0.35688	0.34227	0.17471

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

Geometric Data calculated at PBEPBE/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.147
O2	0.000	1.397
N3	1.165	-0.614
N4	-1.165	-0.614
H5	2.046	-0.103
H6	1.185	-1.633
H7	-2.046	-0.103
H8	-1.185	-1.633

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2504	1.3910	1.3910	2.0607	2.1378	2.0607	2.1378
O2	1.2504		2.3239	2.3239	2.5367	3.2534	2.5367	3.2534
N3	1.3910	2.3239		2.3294	1.0182	1.0193	3.2506	2.5607
N4	1.3910	2.3239	2.3294		3.2506	2.5607	1.0182	1.0193
H5	2.0607	2.5367	1.0182	3.2506		1.7554	4.0910	3.5740
H6	2.1378	3.2534	1.0193	2.5607	1.7554		3.5740	2.3691
H7	2.0607	2.5367	3.2506	1.0182	4.0910	3.5740		1.7554
H8	2.1378	3.2534	2.5607	1.0193	3.5740	2.3691	1.7554

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.750	C1	N3	H6	124.261
C1	N4	H7	116.750	C1	N4	H8	124.261
O2	C1	N3	123.145	O2	C1	N4	123.145
N3	C1	N4	113.710	H5	N3	H6	118.990
H7	N4	H8	118.990

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.780
2	O	-0.503
3	N	-0.754
4	N	-0.754
5	H	0.320
6	H	0.295
7	H	0.320
8	H	0.295

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	-4.148	4.148
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.157	0.000	0.000
y	0.000	-15.891	0.000
z	0.000	0.000	-23.032

Traceless
	x	y	z
x	-5.696	0.000	0.000
y	0.000	8.204	0.000
z	0.000	0.000	-2.508

Polar
3z²-r²	-5.016
x²-y²	-9.267
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	1.104	0.000	0.000
y	0.000	4.427	0.000
z	0.000	0.000	4.573

<r²> (average value of r²) Å²

<r²>	69.881
(<r²>)^1/2	8.360

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: PBEPBE/3-21G*

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/3-21G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)