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 PBE1PBE/6-311G*

	hartrees
Energy at 0K	-225.073125
Energy at 298.15K	-225.079347
HF Energy	-225.073125
Nuclear repulsion energy	124.074413

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 PBE1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3734	3579	23.38
2	A	3621	3471	1.92
3	A	1860	1783	421.71
4	A	1679	1609	0.00
5	A	1203	1153	3.47
6	A	973	933	7.70
7	A	602	577	90.22
8	A	476	456	4.44
9	A	390	374	78.73
10	B	3733	3578	22.68
11	B	3617	3467	35.08
12	B	1682	1612	221.52
13	B	1446	1386	207.42
14	B	1070	1025	22.55
15	B	804	770	97.94
16	B	588	563	132.15
17	B	555	532	176.15
18	B	454	436	125.65

Unscaled Zero Point Vibrational Energy (zpe) 14242.7 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 13651.7 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 PBE1PBE/6-311G*

A	B	C
0.37459	0.34835	0.18222

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.145
O2	0.000	0.000	1.356
N3	0.000	1.156	-0.612
N4	0.000	-1.156	-0.612
H5	0.203	1.978	-0.068
H6	0.463	1.130	-1.506
H7	-0.203	-1.978	-0.068
H8	-0.463	-1.130	-1.506

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2107	1.3817	1.3817	1.9997	2.0536	1.9997	2.0536
O2	1.2107		2.2821	2.2821	2.4454	3.1115	2.4454	3.1115
N3	1.3817	2.2821		2.3118	1.0065	1.0072	3.1872	2.4975
N4	1.3817	2.2821	2.3118		3.1872	2.4975	1.0065	1.0072
H5	1.9997	2.4454	1.0065	3.1872		1.6901	3.9767	3.4885
H6	2.0536	3.1115	1.0072	2.4975	1.6901		3.4885	2.4414
H7	1.9997	2.4454	3.1872	1.0065	3.9767	3.4885		1.6901
H8	2.0536	3.1115	2.4975	1.0072	3.4885	2.4414	1.6901

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.772	C1	N3	H6	117.689
C1	N4	H7	112.772	C1	N4	H8	117.689
O2	C1	N3	123.221	O2	C1	N4	123.221
N3	C1	N4	113.558	H5	N3	H6	114.127
H7	N4	H8	114.127

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.584
2	O	-0.393
3	N	-0.802
4	N	-0.802
5	H	0.362
6	H	0.345
7	H	0.362
8	H	0.345

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	-3.631	3.631
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.701	3.496	0.000
y	3.496	-17.542	0.000
z	0.000	0.000	-24.804

Traceless
	x	y	z
x	-3.528	3.496	0.000
y	3.496	7.210	0.000
z	0.000	0.000	-3.683

Polar
3z²-r²	-7.366
x²-y²	-7.159
xy	3.496
xz	0.000
yz	0.000

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

	x	y	z
x	2.447	0.157	0.000
y	0.157	4.699	0.000
z	0.000	0.000	4.871

<r²> (average value of r²) Å²

<r²>	68.173
(<r²>)^1/2	8.257

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-225.071110
Energy at 298.15K
HF Energy	-225.071110
Nuclear repulsion energy	124.123509

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 PBE1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3768	3612	26.22
2	A'	3649	3497	7.65
3	A'	1849	1772	453.22
4	A'	1683	1613	13.74
5	A'	1193	1144	2.70
6	A'	981	940	8.89
7	A'	787	755	28.77
8	A'	560	536	36.16
9	A'	483	463	14.16
10	A'	368	353	441.30
11	A"	3765	3609	29.59
12	A"	3639	3488	35.38
13	A"	1671	1601	245.00
14	A"	1451	1390	213.89
15	A"	1028	985	18.19
16	A"	576	552	22.73
17	A"	407	390	56.39
18	A"	95i	91i	49.14

Unscaled Zero Point Vibrational Energy (zpe) 13881.0 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 13304.9 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 PBE1PBE/6-311G*

A	B	C
0.37792	0.34695	0.18163

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.141	0.000
O2	0.034	1.353	0.000
N3	0.034	-0.600	1.159
N4	0.034	-0.600	-1.159
H5	-0.146	-0.073	1.995
H6	-0.251	-1.564	1.172
H7	-0.146	-0.073	-1.995
H8	-0.251	-1.564	-1.172

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2123	1.3761	1.3761	2.0122	2.0852	2.0122	2.0852
O2	1.2123		2.2715	2.2715	2.4591	3.1566	2.4591	3.1566
N3	1.3761	2.2715		2.3176	1.0045	1.0047	3.2024	2.5381
N4	1.3761	2.2715	2.3176		3.2024	2.5381	1.0045	1.0047
H5	2.0122	2.4591	1.0045	3.2024		1.7057	3.9896	3.5016
H6	2.0852	3.1566	1.0047	2.5381	1.7057		3.5016	2.3440
H7	2.0122	2.4591	3.2024	1.0045	3.9896	3.5016		1.7057
H8	2.0852	3.1566	2.5381	1.0047	3.5016	2.3440	1.7057

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.501	C1	N3	H6	121.506
C1	N4	H7	114.501	C1	N4	H8	121.506
O2	C1	N3	122.577	O2	C1	N4	122.577
N3	C1	N4	114.730	H5	N3	H6	116.194
H7	N4	H8	116.194

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.623
2	O	-0.406
3	N	-0.814
4	N	-0.814
5	H	0.366
6	H	0.339
7	H	0.366
8	H	0.339

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

	x	y	z	Total
	-1.617	-4.063	0.000	4.373
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.411	1.688	0.000
y	1.688	-24.001	0.000
z	0.000	0.000	-16.840

Traceless
	x	y	z
x	-4.991	1.688	0.000
y	1.688	-2.876	0.000
z	0.000	0.000	7.866

Polar
3z²-r²	15.733
x²-y²	-1.410
xy	1.688
xz	0.000
yz	0.000

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

	x	y	z
x	2.357	0.114	0.000
y	0.114	4.850	0.000
z	0.000	0.000	4.721

<r²> (average value of r²) Å²

<r²>	68.213
(<r²>)^1/2	8.259

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-225.070691
Energy at 298.15K
HF Energy	-225.070691
Nuclear repulsion energy	124.235451

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 PBE1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3804	3646	37.94
2	A₁	3674	3521	4.61
3	A₁	1842	1766	487.25
4	A₁	1668	1599	1.20
5	A₁	1167	1119	0.21
6	A₁	989	948	7.58
7	A₁	481	461	3.41
8	A₂	375	359	0.00
9	A₂	404i	387i	0.00
10	B₁	791	758	11.35
11	B₁	578	554	10.71
12	B₁	256i	245i	563.05
13	B₂	3801	3643	36.77
14	B₂	3665	3513	52.39
15	B₂	1662	1593	309.29
16	B₂	1455	1395	219.10
17	B₂	1002	961	11.03
18	B₂	568	545	14.83

Unscaled Zero Point Vibrational Energy (zpe) 13431.5 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 12874.1 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 PBE1PBE/6-311G*

A	B	C
0.37846	0.34858	0.18145

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.142
O2	0.000	1.356
N3	1.154	-0.595
N4	-1.154	-0.595
H5	2.017	-0.085
H6	1.186	-1.597
H7	-2.017	-0.085
H8	-1.186	-1.597

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2140	1.3697	1.3697	2.0299	2.1051	2.0299	2.1051
O2	1.2140		2.2671	2.2671	2.4790	3.1824	2.4790	3.1824
N3	1.3697	2.2671		2.3088	1.0023	1.0023	3.2124	2.5461
N4	1.3697	2.2671	2.3088		3.2124	2.5461	1.0023	1.0023
H5	2.0299	2.4790	1.0023	3.2124		1.7252	4.0344	3.5424
H6	2.1051	3.1824	1.0023	2.5461	1.7252		3.5424	2.3728
H7	2.0299	2.4790	3.2124	1.0023	4.0344	3.5424		1.7252
H8	2.1051	3.1824	2.5461	1.0023	3.5424	2.3728	1.7252

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.842	C1	N3	H6	124.390
C1	N4	H7	116.842	C1	N4	H8	124.390
O2	C1	N3	122.562	O2	C1	N4	122.562
N3	C1	N4	114.877	H5	N3	H6	118.768
H7	N4	H8	118.768

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.677
2	O	-0.419
3	N	-0.853
4	N	-0.853
5	H	0.375
6	H	0.350
7	H	0.375
8	H	0.350

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	-4.383	4.383
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.771	0.000	0.000
y	0.000	-16.106	0.000
z	0.000	0.000	-23.497

Traceless
	x	y	z
x	-5.970	0.000	0.000
y	0.000	8.529	0.000
z	0.000	0.000	-2.559

Polar
3z²-r²	-5.117
x²-y²	-9.666
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	2.278	0.000	0.000
y	0.000	4.700	0.000
z	0.000	0.000	4.791

<r²> (average value of r²) Å²

<r²>	68.126
(<r²>)^1/2	8.254

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: PBE1PBE/6-311G*

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: PBE1PBE/6-311G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)