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/6-31G(2df,p)

	hartrees
Energy at 0K	-225.057333
Energy at 298.15K	-225.063519
HF Energy	-225.057333
Nuclear repulsion energy	124.114650

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3739	3581	36.09
2	A	3621	3468	2.91
3	A	1860	1782	361.04
4	A	1629	1560	1.00
5	A	1185	1135	2.52
6	A	971	930	6.34
7	A	583	558	73.17
8	A	471	451	2.12
9	A	391	375	63.76
10	B	3739	3581	29.38
11	B	3616	3463	46.29
12	B	1633	1564	200.27
13	B	1435	1374	173.22
14	B	1053	1008	17.69
15	B	798	764	69.15
16	B	582	558	104.98
17	B	541	518	150.04
18	B	450	431	125.06

Unscaled Zero Point Vibrational Energy (zpe) 14148.2 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 13549.8 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/6-31G(2df,p)

A	B	C
0.37458	0.34896	0.18233

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

Geometric Data calculated at HSEh1PBE/6-31G(2df,p)

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	-0.611
N4	0.000	-1.156	-0.611
H5	0.228	1.972	-0.067
H6	0.446	1.121	-1.513
H7	-0.228	-1.972	-0.067
H8	-0.446	-1.121	-1.513

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2106	1.3815	1.3815	1.9966	2.0510	1.9966	2.0510
O2	1.2106		2.2815	2.2815	2.4427	3.1125	2.4427	3.1125
N3	1.3815	2.2815		2.3121	1.0068	1.0070	3.1832	2.4898
N4	1.3815	2.2815	2.3121		3.1832	2.4898	1.0068	1.0070
H5	1.9966	2.4427	1.0068	3.1832		1.6917	3.9705	3.4805
H6	2.0510	3.1125	1.0070	2.4898	1.6917		3.4805	2.4135
H7	1.9966	2.4427	3.1832	1.0068	3.9705	3.4805		1.6917
H8	2.0510	3.1125	2.4898	1.0070	3.4805	2.4135	1.6917

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.493	C1	N3	H6	117.485
C1	N4	H7	112.493	C1	N4	H8	117.485
O2	C1	N3	123.195	O2	C1	N4	123.195
N3	C1	N4	113.611	H5	N3	H6	114.285
H7	N4	H8	114.285

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.458
2	O	-0.388
3	N	-0.590
4	N	-0.590
5	H	0.283
6	H	0.272
7	H	0.283
8	H	0.272

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	-3.530	3.530
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.121	3.224	0.000
y	3.224	-17.496	0.000
z	0.000	0.000	-24.252

Traceless
	x	y	z
x	-3.247	3.224	0.000
y	3.224	6.691	0.000
z	0.000	0.000	-3.444

Polar
3z²-r²	-6.887
x²-y²	-6.625
xy	3.224
xz	0.000
yz	0.000

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

	x	y	z
x	2.576	0.190	0.000
y	0.190	4.893	0.000
z	0.000	0.000	4.903

<r²> (average value of r²) Å²

<r²>	67.868
(<r²>)^1/2	8.238

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at HSEh1PBE/6-31G(2df,p)

	hartrees
Energy at 0K	-225.055700
Energy at 298.15K	-225.061419
HF Energy	-225.055700
Nuclear repulsion energy	124.167488

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3770	3610	38.95
2	A'	3645	3491	8.92
3	A'	1850	1772	377.67
4	A'	1638	1569	14.60
5	A'	1180	1130	2.63
6	A'	978	937	8.09
7	A'	787	754	27.64
8	A'	552	529	30.34
9	A'	479	459	20.85
10	A'	401	384	331.05
11	A"	3767	3608	34.43
12	A"	3636	3482	46.06
13	A"	1626	1557	225.13
14	A"	1439	1378	168.72
15	A"	1019	976	15.22
16	A"	572	548	26.46
17	A"	419	401	62.05
18	A"	160	153	45.09

Unscaled Zero Point Vibrational Energy (zpe) 13959.2 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 13368.7 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 HSEh1PBE/6-31G(2df,p)

A	B	C
0.37765	0.34761	0.18190

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

Geometric Data calculated at HSEh1PBE/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	0.141	0.000
O2	0.037	1.353	0.000
N3	0.037	-0.602	1.158
N4	0.037	-0.602	-1.158
H5	-0.161	-0.069	1.987
H6	-0.276	-1.556	1.163
H7	-0.161	-0.069	-1.987
H8	-0.276	-1.556	-1.163

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2123	1.3764	1.3764	2.0053	2.0771	2.0053	2.0771
O2	1.2123		2.2723	2.2723	2.4514	3.1487	2.4514	3.1487
N3	1.3764	2.2723		2.3168	1.0049	1.0046	3.1964	2.5292
N4	1.3764	2.2723	2.3168		3.1964	2.5292	1.0049	1.0046
H5	2.0053	2.4514	1.0049	3.1964		1.7045	3.9741	3.4852
H6	2.0771	3.1487	1.0046	2.5292	1.7045		3.4852	2.3253
H7	2.0053	2.4514	3.1964	1.0049	3.9741	3.4852		1.7045
H8	2.0771	3.1487	2.5292	1.0046	3.4852	2.3253	1.7045

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.817	C1	N3	H6	120.666
C1	N4	H7	113.817	C1	N4	H8	120.666
O2	C1	N3	122.620	O2	C1	N4	122.620
N3	C1	N4	114.624	H5	N3	H6	116.040
H7	N4	H8	116.040

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.474
2	O	-0.398
3	N	-0.589
4	N	-0.589
5	H	0.284
6	H	0.267
7	H	0.284
8	H	0.267

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

	x	y	z	Total
	-1.566	-3.823	0.000	4.131
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.696	1.632	0.000
y	1.632	-23.718	0.000
z	0.000	0.000	-16.882

Traceless
	x	y	z
x	-4.396	1.632	0.000
y	1.632	-2.929	0.000
z	0.000	0.000	7.325

Polar
3z²-r²	14.649
x²-y²	-0.978
xy	1.632
xz	0.000
yz	0.000

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

	x	y	z
x	2.495	0.141	0.000
y	0.141	4.927	0.000
z	0.000	0.000	4.927

<r²> (average value of r²) Å²

<r²>	67.906
(<r²>)^1/2	8.240

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at HSEh1PBE/6-31G(2df,p)

	hartrees
Energy at 0K	-225.054972
Energy at 298.15K
HF Energy	-225.054972
Nuclear repulsion energy	124.329724

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3815	3654	53.44
2	A₁	3679	3523	6.87
3	A₁	1844	1766	408.04
4	A₁	1625	1557	4.87
5	A₁	1150	1101	0.26
6	A₁	986	945	6.94
7	A₁	476	456	3.46
8	A₂	382	366	0.00
9	A₂	405i	388i	0.00
10	B₁	789	756	8.68
11	B₁	577	552	8.83
12	B₁	303i	291i	433.22
13	B₂	3813	3652	43.05
14	B₂	3670	3514	67.78
15	B₂	1623	1554	296.02
16	B₂	1443	1382	168.97
17	B₂	988	946	9.31
18	B₂	562	538	15.27

Unscaled Zero Point Vibrational Energy (zpe) 13356.3 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 12791.3 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/6-31G(2df,p)

A	B	C
0.37831	0.34983	0.18176

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

Geometric Data calculated at HSEh1PBE/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.142
O2	0.000	1.356
N3	1.153	-0.596
N4	-1.153	-0.596
H5	2.014	-0.084
H6	1.179	-1.597
H7	-2.014	-0.084
H8	-1.179	-1.597

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2139	1.3685	1.3685	2.0268	2.1011	2.0268	2.1011
O2	1.2139		2.2666	2.2666	2.4762	3.1795	2.4762	3.1795
N3	1.3685	2.2666		2.3052	1.0018	1.0014	3.2077	2.5378
N4	1.3685	2.2666	2.3052		3.2077	2.5378	1.0018	1.0014
H5	2.0268	2.4762	1.0018	3.2077		1.7273	4.0282	3.5335
H6	2.1011	3.1795	1.0014	2.5378	1.7273		3.5335	2.3589
H7	2.0268	2.4762	3.2077	1.0018	4.0282	3.5335		1.7273
H8	2.1011	3.1795	2.5378	1.0014	3.5335	2.3589	1.7273

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.690	C1	N3	H6	124.161
C1	N4	H7	116.690	C1	N4	H8	124.161
O2	C1	N3	122.624	O2	C1	N4	122.624
N3	C1	N4	114.751	H5	N3	H6	119.149
H7	N4	H8	119.149

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.497
2	O	-0.411
3	N	-0.599
4	N	-0.599
5	H	0.286
6	H	0.270
7	H	0.286
8	H	0.270

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	-4.172	4.172
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.100	0.000	0.000
y	0.000	-16.061	0.000
z	0.000	0.000	-23.181

Traceless
	x	y	z
x	-5.479	0.000	0.000
y	0.000	8.080	0.000
z	0.000	0.000	-2.601

Polar
3z²-r²	-5.201
x²-y²	-9.039
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	2.413	0.000	0.000
y	0.000	4.927	0.000
z	0.000	0.000	4.920

<r²> (average value of r²) Å²

<r²>	67.803
(<r²>)^1/2	8.234

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: HSEh1PBE/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)