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 wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-225.287536
Energy at 298.15K	-225.293743
HF Energy	-225.287536
Nuclear repulsion energy	124.171473

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3733	3568	39.35
2	A	3618	3459	4.00
3	A	1839	1758	438.84
4	A	1637	1565	0.56
5	A	1187	1135	2.97
6	A	968	925	9.69
7	A	565	540	70.43
8	A	482	461	3.52
9	A	393	376	67.37
10	B	3732	3568	27.68
11	B	3614	3455	49.74
12	B	1639	1567	206.33
13	B	1434	1371	199.38
14	B	1056	1009	21.59
15	B	798	763	59.58
16	B	586	560	70.15
17	B	543	519	162.99
18	B	452	432	162.76

Unscaled Zero Point Vibrational Energy (zpe) 14136.9 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 13514.9 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 wB97X-D/cc-pVTZ

A	B	C
0.37621	0.34811	0.18231

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.146
O2	0.000	0.000	1.355
N3	0.000	1.157	-0.610
N4	0.000	-1.157	-0.610
H5	0.198	1.984	-0.075
H6	0.431	1.128	-1.518
H7	-0.198	-1.984	-0.075
H8	-0.431	-1.128	-1.518

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2088	1.3819	1.3819	2.0065	2.0558	2.0065	2.0558
O2	1.2088		2.2799	2.2799	2.4538	3.1161	2.4538	3.1161
N3	1.3819	2.2799		2.3138	1.0051	1.0053	3.1927	2.4962
N4	1.3819	2.2799	2.3138		3.1927	2.4962	1.0051	1.0053
H5	2.0065	2.4538	1.0051	3.1927		1.6939	3.9886	3.4879
H6	2.0558	3.1161	1.0053	2.4962	1.6939		3.4879	2.4149
H7	2.0065	2.4538	3.1927	1.0051	3.9886	3.4879		1.6939
H8	2.0558	3.1161	2.4962	1.0053	3.4879	2.4149	1.6939

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.463	C1	N3	H6	118.037
C1	N4	H7	113.463	C1	N4	H8	118.037
O2	C1	N3	123.159	O2	C1	N4	123.159
N3	C1	N4	113.682	H5	N3	H6	114.816
H7	N4	H8	114.816

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.242
2	O	-0.354
3	N	-0.248
4	N	-0.248
5	H	0.161
6	H	0.144
7	H	0.161
8	H	0.144

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	-3.768	3.768
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.683	3.109	0.000
y	3.109	-17.553	0.000
z	0.000	0.000	-24.859

Traceless
	x	y	z
x	-3.477	3.109	0.000
y	3.109	7.218	0.000
z	0.000	0.000	-3.741

Polar
3z²-r²	-7.481
x²-y²	-7.130
xy	3.109
xz	0.000
yz	0.000

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

	x	y	z
x	3.033	0.145	0.000
y	0.145	5.160	0.000
z	0.000	0.000	5.276

<r²> (average value of r²) Å²

<r²>	68.142
(<r²>)^1/2	8.255

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-225.286122
Energy at 298.15K	-225.291785
HF Energy	-225.286122
Nuclear repulsion energy	124.223679

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3763	3597	43.97
2	A'	3641	3481	7.74
3	A'	1829	1748	463.02
4	A'	1646	1574	11.76
5	A'	1182	1130	2.32
6	A'	975	932	11.38
7	A'	788	754	22.12
8	A'	547	523	22.35
9	A'	489	468	12.94
10	A'	376	360	368.25
11	A"	3760	3595	29.66
12	A"	3634	3474	54.66
13	A"	1633	1561	234.30
14	A"	1436	1373	197.16
15	A"	1022	977	18.51
16	A"	578	553	20.33
17	A"	411	393	49.74
18	A"	131	125	42.64

Unscaled Zero Point Vibrational Energy (zpe) 13919.7 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 13307.2 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 wB97X-D/cc-pVTZ

A	B	C
0.37883	0.34718	0.18189

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.031	0.137	0.000
O2	0.036	1.349	0.000
N3	0.036	-0.600	1.163
N4	0.036	-0.600	-1.163
H5	-0.183	-0.064	1.984
H6	-0.307	-1.543	1.157
H7	-0.183	-0.064	-1.984
H8	-0.307	-1.543	-1.157

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2118	1.3769	1.3769	2.0053	2.0677	2.0053	2.0677
O2	1.2118		2.2697	2.2697	2.4455	3.1336	2.4455	3.1336
N3	1.3769	2.2697		2.3257	1.0044	1.0036	3.1993	2.5272
N4	1.3769	2.2697	2.3257		3.1993	2.5272	1.0044	1.0036
H5	2.0053	2.4455	1.0044	3.1993		1.6988	3.9673	3.4731
H6	2.0677	3.1336	1.0036	2.5272	1.6988		3.4731	2.3131
H7	2.0053	2.4455	3.1993	1.0044	3.9673	3.4731		1.6988
H8	2.0677	3.1336	2.5272	1.0036	3.4731	2.3131	1.6988

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.813	C1	N3	H6	119.774
C1	N4	H7	113.813	C1	N4	H8	119.774
O2	C1	N3	122.377	O2	C1	N4	122.377
N3	C1	N4	115.242	H5	N3	H6	115.571
H7	N4	H8	115.571

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.237
2	O	-0.361
3	N	-0.239
4	N	-0.239
5	H	0.164
6	H	0.137
7	H	0.164
8	H	0.137

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

	x	y	z	Total
	-1.427	-4.094	0.000	4.336
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.246	1.495	0.000
y	1.495	-24.274	0.000
z	0.000	0.000	-17.002

Traceless
	x	y	z
x	-4.608	1.495	0.000
y	1.495	-3.150	0.000
z	0.000	0.000	7.759

Polar
3z²-r²	15.517
x²-y²	-0.972
xy	1.495
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	0.091	0.000
y	0.091	5.265	0.000
z	0.000	0.000	5.169

<r²> (average value of r²) Å²

<r²>	68.172
(<r²>)^1/2	8.257

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-225.285641
Energy at 298.15K
HF Energy	-225.285641
Nuclear repulsion energy	124.354426

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3796	3629	56.67
2	A₁	3663	3502	7.42
3	A₁	1821	1741	494.39
4	A₁	1632	1560	3.30
5	A₁	1155	1104	0.32
6	A₁	982	939	10.47
7	A₁	485	463	3.15
8	A₂	381	365	0.00
9	A₂	384i	367i	0.00
10	B₁	789	754	6.94
11	B₁	567	542	9.03
12	B₁	275i	262i	427.61
13	B₂	3793	3627	37.48
14	B₂	3655	3495	70.67
15	B₂	1627	1556	293.25
16	B₂	1440	1377	200.01
17	B₂	995	951	13.25
18	B₂	571	546	13.81

Unscaled Zero Point Vibrational Energy (zpe) 13346.1 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 12758.9 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 wB97X-D/cc-pVTZ

A	B	C
0.37937	0.34902	0.18178

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.141
O2	0.000	1.355
N3	1.154	-0.594
N4	-1.154	-0.594
H5	2.017	-0.087
H6	1.176	-1.594
H7	-2.017	-0.087
H8	-1.176	-1.594

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2132	1.3688	1.3688	2.0295	2.0964	2.0295	2.0964
O2	1.2132		2.2651	2.2651	2.4787	3.1747	2.4787	3.1747
N3	1.3688	2.2651		2.3086	1.0008	1.0002	3.2114	2.5356
N4	1.3688	2.2651	2.3086		3.2114	2.5356	1.0008	1.0002
H5	2.0295	2.4787	1.0008	3.2114		1.7263	4.0333	3.5306
H6	2.0964	3.1747	1.0002	2.5356	1.7263		3.5306	2.3516
H7	2.0295	2.4787	3.2114	1.0008	4.0333	3.5306		1.7263
H8	2.0964	3.1747	2.5356	1.0002	3.5306	2.3516	1.7263

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.996	C1	N3	H6	123.746
C1	N4	H7	116.996	C1	N4	H8	123.746
O2	C1	N3	122.513	O2	C1	N4	122.513
N3	C1	N4	114.974	H5	N3	H6	119.258
H7	N4	H8	119.258

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.233
2	O	-0.367
3	N	-0.245
4	N	-0.245
5	H	0.168
6	H	0.144
7	H	0.168
8	H	0.144

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	-4.389	4.389
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.587	0.000	0.000
y	0.000	-16.343	0.000
z	0.000	0.000	-23.856

Traceless
	x	y	z
x	-5.487	0.000	0.000
y	0.000	8.378	0.000
z	0.000	0.000	-2.891

Polar
3z²-r²	-5.781
x²-y²	-9.243
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	2.920	0.000	0.000
y	0.000	5.137	0.000
z	0.000	0.000	5.225

<r²> (average value of r²) Å²

<r²>	68.092
(<r²>)^1/2	8.252

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: wB97X-D/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: wB97X-D/cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)