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/6-311G**

	hartrees
Energy at 0K	-225.105172
Energy at 298.15K	-225.111369
HF Energy	-225.105172
Nuclear repulsion energy	124.093029

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3728	3580	34.79
2	A	3613	3470	3.24
3	A	1850	1777	419.08
4	A	1635	1570	0.58
5	A	1188	1141	3.22
6	A	971	933	8.07
7	A	580	557	74.98
8	A	476	457	2.59
9	A	385	369	73.49
10	B	3727	3580	29.11
11	B	3609	3466	45.63
12	B	1641	1576	226.62
13	B	1436	1380	196.39
14	B	1055	1013	22.07
15	B	798	766	77.58
16	B	585	562	83.71
17	B	546	525	174.64
18	B	449	431	150.38

Unscaled Zero Point Vibrational Energy (zpe) 14135.4 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 13575.6 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/6-311G**

A	B	C
0.37485	0.34857	0.18224

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

Geometric Data calculated at HSEh1PBE/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	-0.611
N4	0.000	-1.156	-0.611
H5	0.206	1.978	-0.068
H6	0.446	1.126	-1.513
H7	-0.206	-1.978	-0.068
H8	-0.446	-1.126	-1.513

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2110	1.3810	1.3810	2.0005	2.0535	2.0005	2.0535
O2	1.2110		2.2810	2.2810	2.4459	3.1143	2.4459	3.1143
N3	1.3810	2.2810		2.3121	1.0069	1.0074	3.1879	2.4945
N4	1.3810	2.2810	2.3121		3.1879	2.4945	1.0069	1.0074
H5	2.0005	2.4459	1.0069	3.1879		1.6953	3.9783	3.4864
H6	2.0535	3.1143	1.0074	2.4945	1.6953		3.4864	2.4228
H7	2.0005	2.4459	3.1879	1.0069	3.9783	3.4864		1.6953
H8	2.0535	3.1143	2.4945	1.0074	3.4864	2.4228	1.6953

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.870	C1	N3	H6	117.735
C1	N4	H7	112.870	C1	N4	H8	117.735
O2	C1	N3	123.161	O2	C1	N4	123.161
N3	C1	N4	113.677	H5	N3	H6	114.626
H7	N4	H8	114.626

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.436
2	O	-0.391
3	N	-0.478
4	N	-0.478
5	H	0.236
6	H	0.219
7	H	0.236
8	H	0.219

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	-3.665	3.665
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.561	3.266	0.000
y	3.266	-17.599	0.000
z	0.000	0.000	-24.776

Traceless
	x	y	z
x	-3.373	3.266	0.000
y	3.266	7.070	0.000
z	0.000	0.000	-3.696

Polar
3z²-r²	-7.392
x²-y²	-6.962
xy	3.266
xz	0.000
yz	0.000

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

	x	y	z
x	2.526	0.169	0.000
y	0.169	4.801	0.000
z	0.000	0.000	4.941

<r²> (average value of r²) Å²

<r²>	68.134
(<r²>)^1/2	8.254

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-225.103475
Energy at 298.15K	-225.109016
HF Energy	-225.103475
Nuclear repulsion energy	124.135416

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3760	3611	39.26
2	A'	3639	3494	9.20
3	A'	1841	1768	445.55
4	A'	1642	1577	13.26
5	A'	1178	1132	2.74
6	A'	978	940	9.12
7	A'	785	754	26.24
8	A'	553	531	31.98
9	A'	482	462	11.41
10	A'	372	357	393.92
11	A"	3757	3609	35.02
12	A"	3629	3486	47.00
13	A"	1633	1569	256.88
14	A"	1439	1382	195.22
15	A"	1018	978	17.95
16	A"	576	553	22.14
17	A"	408	392	49.90
18	A"	71	68	43.26

Unscaled Zero Point Vibrational Energy (zpe) 13880.2 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 13330.5 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 HSEh1PBE/6-311G**

A	B	C
0.37765	0.34745	0.18171

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

Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.142	0.000
O2	0.034	1.354	0.000
N3	0.034	-0.601	1.158
N4	0.034	-0.601	-1.158
H5	-0.147	-0.073	1.994
H6	-0.251	-1.564	1.165
H7	-0.147	-0.073	-1.994
H8	-0.251	-1.564	-1.165

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2124	1.3760	1.3760	2.0117	2.0820	2.0117	2.0820
O2	1.2124		2.2719	2.2719	2.4586	3.1550	2.4586	3.1550
N3	1.3760	2.2719		2.3166	1.0051	1.0050	3.2015	2.5314
N4	1.3760	2.2719	2.3166		3.2015	2.5314	1.0051	1.0050
H5	2.0117	2.4586	1.0051	3.2015		1.7097	3.9884	3.4953
H6	2.0820	3.1550	1.0050	2.5314	1.7097		3.4953	2.3302
H7	2.0117	2.4586	3.2015	1.0051	3.9884	3.4953		1.7097
H8	2.0820	3.1550	2.5314	1.0050	3.4953	2.3302	1.7097

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.418	C1	N3	H6	121.173
C1	N4	H7	114.418	C1	N4	H8	121.173
O2	C1	N3	122.610	O2	C1	N4	122.610
N3	C1	N4	114.663	H5	N3	H6	116.548
H7	N4	H8	116.548

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.458
2	O	-0.401
3	N	-0.480
4	N	-0.480
5	H	0.240
6	H	0.211
7	H	0.240
8	H	0.211

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

	x	y	z	Total
	-1.514	-4.035	0.000	4.310
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.183	1.583	0.000
y	1.583	-24.097	0.000
z	0.000	0.000	-16.984

Traceless
	x	y	z
x	-4.642	1.583	0.000
y	1.583	-3.014	0.000
z	0.000	0.000	7.656

Polar
3z²-r²	15.312
x²-y²	-1.086
xy	1.583
xz	0.000
yz	0.000

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

	x	y	z
x	2.445	0.119	0.000
y	0.119	4.925	0.000
z	0.000	0.000	4.815

<r²> (average value of r²) Å²

<r²>	68.180
(<r²>)^1/2	8.257

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-225.103021
Energy at 298.15K
HF Energy	-225.103021
Nuclear repulsion energy	124.239948

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3796	3646	54.13
2	A₁	3664	3519	6.59
3	A₁	1835	1762	478.52
4	A₁	1630	1566	2.95
5	A₁	1154	1108	0.28
6	A₁	986	947	7.99
7	A₁	480	461	3.07
8	A₂	372	357	0.00
9	A₂	394i	378i	0.00
10	B₁	785	754	8.45
11	B₁	570	547	10.06
12	B₁	266i	256i	478.67
13	B₂	3794	3644	43.24
14	B₂	3655	3510	65.50
15	B₂	1629	1564	321.66
16	B₂	1443	1386	195.84
17	B₂	993	953	11.07
18	B₂	569	546	15.12

Unscaled Zero Point Vibrational Energy (zpe) 13346.5 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 12818.0 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/6-311G**

A	B	C
0.37821	0.34895	0.18150

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

Geometric Data calculated at HSEh1PBE/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	-0.596
N4	-1.154	-0.596
H5	2.016	-0.084
H6	1.181	-1.598
H7	-2.016	-0.084
H8	-1.181	-1.598

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2140	1.3698	1.3698	2.0290	2.1028	2.0290	2.1028
O2	1.2140		2.2675	2.2675	2.4777	3.1812	2.4777	3.1812
N3	1.3698	2.2675		2.3082	1.0028	1.0025	3.2116	2.5409
N4	1.3698	2.2675	2.3082		3.2116	2.5409	1.0028	1.0025
H5	2.0290	2.4777	1.0028	3.2116		1.7293	4.0328	3.5376
H6	2.1028	3.1812	1.0025	2.5409	1.7293		3.5376	2.3616
H7	2.0290	2.4777	3.2116	1.0028	4.0328	3.5376		1.7293
H8	2.1028	3.1812	2.5409	1.0025	3.5376	2.3616	1.7293

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.714	C1	N3	H6	124.115
C1	N4	H7	116.714	C1	N4	H8	124.115
O2	C1	N3	122.590	O2	C1	N4	122.590
N3	C1	N4	114.821	H5	N3	H6	119.171
H7	N4	H8	119.171

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.496
2	O	-0.411
3	N	-0.509
4	N	-0.509
5	H	0.248
6	H	0.219
7	H	0.248
8	H	0.219

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	-4.337	4.337
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.524	0.000	0.000
y	0.000	-16.311	0.000
z	0.000	0.000	-23.630

Traceless
	x	y	z
x	-5.554	0.000	0.000
y	0.000	8.266	0.000
z	0.000	0.000	-2.712

Polar
3z²-r²	-5.425
x²-y²	-9.213
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	2.372	0.000	0.000
y	0.000	4.791	0.000
z	0.000	0.000	4.871

<r²> (average value of r²) Å²

<r²>	68.119
(<r²>)^1/2	8.253

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-311G**

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)