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 HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-225.060512
Energy at 298.15K
HF Energy	-225.060512
Nuclear repulsion energy	123.817409

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 HSEh1PBE/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31+G**

A	B	C
0.37422	0.34660	0.18130

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.139
O2	0.000	0.000	1.359
N3	0.000	1.159	-0.608
N4	0.000	-1.159	-0.608
H5	0.189	1.987	-0.066
H6	0.410	1.145	-1.529
H7	-0.189	-1.987	-0.066
H8	-0.410	-1.145	-1.529

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2204	1.3789	1.3789	2.0069	2.0641	2.0069	2.0641
O2	1.2204		2.2834	2.2834	2.4529	3.1339	2.4529	3.1339
N3	1.3789	2.2834		2.3181	1.0081	1.0082	3.1985	2.5147
N4	1.3789	2.2834	2.3181		3.1985	2.5147	1.0081	1.0082
H5	2.0069	2.4529	1.0081	3.1985		1.7031	3.9929	3.5087
H6	2.0641	3.1339	1.0082	2.5147	1.7031		3.5087	2.4318
H7	2.0069	2.4529	3.1985	1.0081	3.9929	3.5087		1.7031
H8	2.0641	3.1339	2.5147	1.0082	3.5087	2.4318	1.7031

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.535	C1	N3	H6	118.875
C1	N4	H7	113.535	C1	N4	H8	118.875
O2	C1	N3	122.801	O2	C1	N4	122.801
N3	C1	N4	114.398	H5	N3	H6	115.267
H7	N4	H8	115.267

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.503
2	O	-0.546
3	N	-0.609
4	N	-0.609
5	H	0.329
6	H	0.302
7	H	0.329
8	H	0.302

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	-3.990	3.990
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.668	3.249	0.000
y	3.249	-17.736	0.000
z	0.000	0.000	-25.455

Traceless
	x	y	z
x	-4.073	3.249	0.000
y	3.249	7.826	0.000
z	0.000	0.000	-3.753

Polar
3z²-r²	-7.505
x²-y²	-7.932
xy	3.249
xz	0.000
yz	0.000

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

	x	y	z
x	3.502	0.051	0.000
y	0.051	5.284	0.000
z	0.000	0.000	5.677

<r²> (average value of r²) Å²

<r²>	68.831
(<r²>)^1/2	8.296

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-225.059260
Energy at 298.15K
HF Energy	-225.059260
Nuclear repulsion energy	123.871348

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 HSEh1PBE/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31+G**

A	B	C
0.37681	0.34581	0.18082

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.136	0.000
O2	0.028	1.358	0.000
N3	0.028	-0.599	1.160
N4	0.028	-0.599	-1.160
H5	-0.122	-0.071	2.004
H6	-0.206	-1.577	1.180
H7	-0.122	-0.071	-2.004
H8	-0.206	-1.577	-1.180

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2221	1.3736	1.3736	2.0187	2.0905	2.0187	2.0905
O2	1.2221		2.2748	2.2748	2.4659	3.1716	2.4659	3.1716
N3	1.3736	2.2748		2.3210	1.0062	1.0059	3.2117	2.5474
N4	1.3736	2.2748	2.3210		3.2117	2.5474	1.0062	1.0059
H5	2.0187	2.4659	1.0062	3.2117		1.7185	4.0081	3.5231
H6	2.0905	3.1716	1.0059	2.5474	1.7185		3.5231	2.3600
H7	2.0187	2.4659	3.2117	1.0062	4.0081	3.5231		1.7185
H8	2.0905	3.1716	2.5474	1.0059	3.5231	2.3600	1.7185

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.175	C1	N3	H6	122.175
C1	N4	H7	115.175	C1	N4	H8	122.175
O2	C1	N3	122.301	O2	C1	N4	122.301
N3	C1	N4	115.307	H5	N3	H6	117.318
H7	N4	H8	117.318

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.542
2	O	-0.566
3	N	-0.615
4	N	-0.615
5	H	0.332
6	H	0.294
7	H	0.332
8	H	0.294

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

	x	y	z	Total
	-1.301	-4.357	0.000	4.547
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.330	1.399	0.000
y	1.399	-24.790	0.000
z	0.000	0.000	-17.100

Traceless
	x	y	z
x	-5.385	1.399	0.000
y	1.399	-3.075	0.000
z	0.000	0.000	8.460

Polar
3z²-r²	16.919
x²-y²	-1.540
xy	1.399
xz	0.000
yz	0.000

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

	x	y	z
x	3.478	0.029	0.000
y	0.029	5.590	0.000
z	0.000	0.000	5.288

<r²> (average value of r²) Å²

<r²>	68.868
(<r²>)^1/2	8.299

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-225.059053
Energy at 298.15K
HF Energy	-225.059053
Nuclear repulsion energy	123.935502

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 HSEh1PBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3810	3637	68.09
2	A₁	3670	3504	8.16
3	A₁	1815	1733	569.66
4	A₁	1635	1561	1.55
5	A₁	1151	1099	0.04
6	A₁	989	945	9.01
7	A₁	480	458	3.36
8	A₂	369	353	0.00
9	A₂	352i	336i	0.00
10	B₁	772	738	5.73
11	B₁	567	542	10.15
12	B₁	217i	207i	515.90
13	B₂	3808	3635	53.20
14	B₂	3661	3496	79.18
15	B₂	1634	1560	340.81
16	B₂	1445	1380	214.85
17	B₂	995	950	9.78
18	B₂	565	539	13.42

Unscaled Zero Point Vibrational Energy (zpe) 13398.5 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 12792.8 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 HSEh1PBE/6-31+G**

A	B	C
0.37697	0.34691	0.18066

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.137
O2	0.000	1.360
N3	1.157	-0.596
N4	-1.157	-0.596
H5	2.020	-0.080
H6	1.189	-1.600
H7	-2.020	-0.080
H8	-1.189	-1.600

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2228	1.3698	1.3698	2.0315	2.1044	2.0315	2.1044
O2	1.2228		2.2723	2.2723	2.4806	3.1891	2.4806	3.1891
N3	1.3698	2.2723		2.3149	1.0048	1.0044	3.2189	2.5520
N4	1.3698	2.2723	2.3149		3.2189	2.5520	1.0048	1.0044
H5	2.0315	2.4806	1.0048	3.2189		1.7319	4.0398	3.5502
H6	2.1044	3.1891	1.0044	2.5520	1.7319		3.5502	2.3775
H7	2.0315	2.4806	3.2189	1.0048	4.0398	3.5502		1.7319
H8	2.1044	3.1891	2.5520	1.0044	3.5502	2.3775	1.7319

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.801	C1	N3	H6	124.116
C1	N4	H7	116.801	C1	N4	H8	124.116
O2	C1	N3	122.330	O2	C1	N4	122.330
N3	C1	N4	115.339	H5	N3	H6	119.083
H7	N4	H8	119.083

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.601
2	O	-0.587
3	N	-0.650
4	N	-0.650
5	H	0.338
6	H	0.304
7	H	0.338
8	H	0.304

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	-4.573	4.573
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.609	0.000	0.000
y	0.000	-16.646	0.000
z	0.000	0.000	-24.461

Traceless
	x	y	z
x	-6.055	0.000	0.000
y	0.000	8.888	0.000
z	0.000	0.000	-2.833

Polar
3z²-r²	-5.666
x²-y²	-9.962
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	3.441	0.000	0.000
y	0.000	5.249	0.000
z	0.000	0.000	5.504

<r²> (average value of r²) Å²

<r²>	68.841
(<r²>)^1/2	8.297

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: HSEh1PBE/6-31+G**

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: HSEh1PBE/6-31+G**

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)