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-pVTZ

	hartrees
Energy at 0K	-225.106645
Energy at 298.15K	-225.112735
HF Energy	-225.106645
Nuclear repulsion energy	123.012768

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3599	3574	21.02
2	A	3486	3462	0.93
3	A	1751	1739	345.10
4	A	1573	1562	0.00
5	A	1142	1134	3.20
6	A	925	919	6.64
7	A	569	566	77.05
8	A	456	453	2.26
9	A	376	373	55.03
10	B	3598	3573	28.49
11	B	3481	3457	26.61
12	B	1574	1563	164.11
13	B	1372	1362	182.19
14	B	1011	1004	24.61
15	B	751	746	51.68
16	B	564	560	118.07
17	B	525	521	133.62
18	B	440	437	114.01

Unscaled Zero Point Vibrational Energy (zpe) 13596.2 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 13502.4 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-pVTZ

A	B	C
0.36785	0.34287	0.17913

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

Geometric Data calculated at PBEPBE/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	-0.616
N4	0.000	-1.166	-0.616
H5	0.233	1.987	-0.068
H6	0.453	1.133	-1.525
H7	-0.233	-1.987	-0.068
H8	-0.453	-1.133	-1.525

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2246	1.3923	1.3923	2.0119	2.0674	2.0119	2.0674
O2	1.2246		2.3024	2.3024	2.4629	3.1402	2.4629	3.1402
N3	1.3923	2.3024		2.3326	1.0146	1.0154	3.2093	2.5136
N4	1.3923	2.3024	2.3326		3.2093	2.5136	1.0146	1.0154
H5	2.0119	2.4629	1.0146	3.2093		1.7031	4.0015	3.5116
H6	2.0674	3.1402	1.0154	2.5136	1.7031		3.5116	2.4409
H7	2.0119	2.4629	3.2093	1.0146	4.0015	3.5116		1.7031
H8	2.0674	3.1402	2.5136	1.0154	3.5116	2.4409	1.7031

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.472	C1	N3	H6	117.477
C1	N4	H7	112.472	C1	N4	H8	117.477
O2	C1	N3	123.108	O2	C1	N4	123.108
N3	C1	N4	113.785	H5	N3	H6	114.063
H7	N4	H8	114.063

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/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	-3.587	3.587
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.830	3.215	0.000
y	3.215	-18.020	0.000
z	0.000	0.000	-25.022

Traceless
	x	y	z
x	-3.310	3.215	0.000
y	3.215	6.907	0.000
z	0.000	0.000	-3.597

Polar
3z²-r²	-7.194
x²-y²	-6.811
xy	3.215
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	5.616

<r²> (average value of r²) Å²

<r²>	69.249
(<r²>)^1/2	8.322

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-225.105130
Energy at 298.15K	-225.110863
HF Energy	-225.105130
Nuclear repulsion energy	123.042017

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3623	3598	21.14
2	A'	3505	3481	3.99
3	A'	1743	1731	360.85
4	A'	1582	1571	12.40
5	A'	1139	1131	3.15
6	A'	932	925	8.54
7	A'	742	737	16.72
8	A'	533	529	39.50
9	A'	465	462	48.67
10	A'	423	420	259.45
11	A"	3620	3595	34.72
12	A"	3495	3471	25.45
13	A"	1566	1555	180.44
14	A"	1376	1366	181.46
15	A"	981	974	23.09
16	A"	553	549	25.25
17	A"	414	411	81.99
18	A"	201	200	32.64

Unscaled Zero Point Vibrational Energy (zpe) 13445.9 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 13353.1 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/cc-pVTZ

A	B	C
0.37064	0.34140	0.17871

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.140	0.000
O2	0.041	1.366	0.000
N3	0.041	-0.608	1.169
N4	0.041	-0.608	-1.169
H5	-0.173	-0.069	2.000
H6	-0.294	-1.564	1.172
H7	-0.173	-0.069	-2.000
H8	-0.294	-1.564	-1.172

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2260	1.3883	1.3883	2.0191	2.0905	2.0191	2.0905
O2	1.2260		2.2939	2.2939	2.4709	3.1737	2.4709	3.1737
N3	1.3883	2.2939		2.3382	1.0130	1.0136	3.2218	2.5511
N4	1.3883	2.2939	2.3382		3.2218	2.5511	1.0130	1.0136
H5	2.0191	2.4709	1.0130	3.2218		1.7137	4.0003	3.5090
H6	2.0905	3.1737	1.0136	2.5511	1.7137		3.5090	2.3440
H7	2.0191	2.4709	3.2218	1.0130	4.0003	3.5090		1.7137
H8	2.0905	3.1737	2.5511	1.0136	3.5090	2.3440	1.7137

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.532	C1	N3	H6	120.195
C1	N4	H7	113.532	C1	N4	H8	120.195
O2	C1	N3	122.541	O2	C1	N4	122.541
N3	C1	N4	114.725	H5	N3	H6	115.467
H7	N4	H8	115.467

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/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	0.158
6	H	0.128
7	H	0.158
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
	-1.587	-3.853	0.000	4.167
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.365	1.683	0.000
y	1.683	-24.519	0.000
z	0.000	0.000	-17.504

Traceless
	x	y	z
x	-4.354	1.683	0.000
y	1.683	-3.084	0.000
z	0.000	0.000	7.438

Polar
3z²-r²	14.876
x²-y²	-0.847
xy	1.683
xz	0.000
yz	0.000

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

	x	y	z
x	3.070	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 PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-225.104183
Energy at 298.15K
HF Energy	-225.104183
Nuclear repulsion energy	123.222523

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3674	3649	31.91
2	A₁	3543	3518	2.49
3	A₁	1738	1726	395.84
4	A₁	1565	1554	0.99
5	A₁	1104	1096	0.25
6	A₁	942	935	7.73
7	A₁	459	456	3.66
8	A₂	348	346	0.00
9	A₂	409i	406i	0.00
10	B₁	742	737	1.50
11	B₁	554	550	8.18
12	B₁	323i	321i	381.04
13	B₂	3672	3646	46.40
14	B₂	3532	3507	39.86
15	B₂	1560	1549	253.72
16	B₂	1381	1371	187.48
17	B₂	945	939	15.40
18	B₂	543	539	12.43

Unscaled Zero Point Vibrational Energy (zpe) 12784.1 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 12695.9 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 PBEPBE/cc-pVTZ

A	B	C
0.37146	0.34376	0.17854

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.142
O2	0.000	1.369
N3	1.163	-0.601
N4	-1.163	-0.601
H5	2.031	-0.086
H6	1.191	-1.610
H7	-2.031	-0.086
H8	-1.191	-1.610

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2276	1.3795	1.3795	2.0436	2.1184	2.0436	2.1184
O2	1.2276		2.2874	2.2874	2.4982	3.2087	2.4982	3.2087
N3	1.3795	2.2874		2.3255	1.0095	1.0100	3.2350	2.5613
N4	1.3795	2.2874	2.3255		3.2350	2.5613	1.0095	1.0100
H5	2.0436	2.4982	1.0095	3.2350		1.7406	4.0619	3.5647
H6	2.1184	3.2087	1.0100	2.5613	1.7406		3.5647	2.3824
H7	2.0436	2.4982	3.2350	1.0095	4.0619	3.5647		1.7406
H8	2.1184	3.2087	2.5613	1.0100	3.5647	2.3824	1.7406

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.767	C1	N3	H6	124.166
C1	N4	H7	116.767	C1	N4	H8	124.166
O2	C1	N3	122.551	O2	C1	N4	122.551
N3	C1	N4	114.897	H5	N3	H6	119.067
H7	N4	H8	119.067

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.194
2	O	-0.330
3	N	-0.227
4	N	-0.227
5	H	0.161
6	H	0.133
7	H	0.161
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	-2.711

Polar
3z²-r²	-5.423
x²-y²	-9.194
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	5.696	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: PBEPBE/cc-pVTZ

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-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)