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/TZVP

	hartrees
Energy at 0K	-225.284611
Energy at 298.15K	-225.290748
HF Energy	-225.284611
Nuclear repulsion energy	124.092462

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3744	3575	44.05
2	A	3628	3465	5.71
3	A	1834	1751	499.73
4	A	1645	1571	0.67
5	A	1186	1133	2.25
6	A	970	926	11.07
7	A	532	508	61.65
8	A	486	464	2.80
9	A	368	352	72.95
10	B	3743	3575	29.87
11	B	3623	3460	57.79
12	B	1644	1570	228.13
13	B	1434	1370	229.96
14	B	1049	1002	21.87
15	B	787	752	55.01
16	B	586	559	44.56
17	B	535	511	154.92
18	B	439	420	246.73

Unscaled Zero Point Vibrational Energy (zpe) 14117.3 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 13482.1 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 wB97X-D/TZVP

A	B	C
0.37615	0.34754	0.18196

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

Geometric Data calculated at wB97X-D/TZVP

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	1.356
N3	0.000	1.158	-0.609
N4	0.000	-1.158	-0.609
H5	0.186	1.991	-0.076
H6	0.426	1.135	-1.521
H7	-0.186	-1.991	-0.076
H8	-0.426	-1.135	-1.521

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2096	1.3831	1.3831	2.0120	2.0619	2.0120	2.0619
O2	1.2096		2.2814	2.2814	2.4596	3.1223	2.4596	3.1223
N3	1.3831	2.2814		2.3166	1.0062	1.0065	3.1995	2.5046
N4	1.3831	2.2814	2.3166		3.1995	2.5046	1.0062	1.0065
H5	2.0120	2.4596	1.0062	3.1995		1.6963	3.9993	3.4981
H6	2.0619	3.1223	1.0065	2.5046	1.6963		3.4981	2.4250
H7	2.0120	2.4596	3.1995	1.0062	3.9993	3.4981		1.6963
H8	2.0619	3.1223	2.5046	1.0065	3.4981	2.4250	1.6963

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.787	C1	N3	H6	118.420
C1	N4	H7	113.787	C1	N4	H8	118.420
O2	C1	N3	123.129	O2	C1	N4	123.129
N3	C1	N4	113.742	H5	N3	H6	114.874
H7	N4	H8	114.874

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.283
2	O	-0.391
3	N	-0.437
4	N	-0.437
5	H	0.257
6	H	0.235
7	H	0.257
8	H	0.235

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	-3.948	3.948
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.230	3.117	0.000
y	3.117	-17.474	0.000
z	0.000	0.000	-25.174

Traceless
	x	y	z
x	-3.906	3.117	0.000
y	3.117	7.728	0.000
z	0.000	0.000	-3.822

Polar
3z²-r²	-7.644
x²-y²	-7.756
xy	3.117
xz	0.000
yz	0.000

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

	x	y	z
x	3.079	0.098	0.000
y	0.098	4.967	0.000
z	0.000	0.000	5.325

<r²> (average value of r²) Å²

<r²>	68.436
(<r²>)^1/2	8.273

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-225.283413
Energy at 298.15K
HF Energy	-225.283413
Nuclear repulsion energy	124.161900

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3776	3606	52.77
2	A'	3652	3488	9.62
3	A'	1823	1741	534.26
4	A'	1651	1576	9.53
5	A'	1175	1122	1.20
6	A'	977	933	12.08
7	A'	778	743	16.11
8	A'	545	521	19.72
9	A'	491	469	6.50
10	A'	283	271	456.04
11	A"	3774	3604	34.36
12	A"	3644	3480	65.61
13	A"	1637	1564	263.08
14	A"	1437	1373	234.33
15	A"	1014	969	17.40
16	A"	580	554	16.42
17	A"	376	359	25.79
18	A"	164i	157i	35.55

Unscaled Zero Point Vibrational Energy (zpe) 13724.9 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 13107.3 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 wB97X-D/TZVP

A	B	C
0.37863	0.34705	0.18152

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.026	0.137	0.000
O2	0.035	1.350	0.000
N3	0.035	-0.600	1.164
N4	0.035	-0.600	-1.164
H5	-0.171	-0.066	1.991
H6	-0.296	-1.548	1.165
H7	-0.171	-0.066	-1.991
H8	-0.296	-1.548	-1.165

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2126	1.3781	1.3781	2.0111	2.0739	2.0111	2.0739
O2	1.2126		2.2709	2.2709	2.4520	3.1410	2.4520	3.1410
N3	1.3781	2.2709		2.3287	1.0054	1.0047	3.2069	2.5364
N4	1.3781	2.2709	2.3287		3.2069	2.5364	1.0054	1.0047
H5	2.0111	2.4520	1.0054	3.2069		1.7016	3.9821	3.4886
H6	2.0739	3.1410	1.0047	2.5364	1.7016		3.4886	2.3291
H7	2.0111	2.4520	3.2069	1.0054	3.9821	3.4886		1.7016
H8	2.0739	3.1410	2.5364	1.0047	3.4886	2.3291	1.7016

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.161	C1	N3	H6	120.186
C1	N4	H7	114.161	C1	N4	H8	120.186
O2	C1	N3	122.333	O2	C1	N4	122.333
N3	C1	N4	115.317	H5	N3	H6	115.672
H7	N4	H8	115.672

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.303
2	O	-0.403
3	N	-0.443
4	N	-0.443
5	H	0.263
6	H	0.230
7	H	0.263
8	H	0.230

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

	x	y	z	Total
	-1.215	-4.330	0.000	4.498
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.850	1.272	0.000
y	1.272	-24.484	0.000
z	0.000	0.000	-16.872

Traceless
	x	y	z
x	-5.172	1.272	0.000
y	1.272	-3.123	0.000
z	0.000	0.000	8.295

Polar
3z²-r²	16.590
x²-y²	-1.366
xy	1.272
xz	0.000
yz	0.000

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

	x	y	z
x	3.010	0.057	0.000
y	0.057	5.278	0.000
z	0.000	0.000	4.961

<r²> (average value of r²) Å²

<r²>	68.452
(<r²>)^1/2	8.274

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-225.283256
Energy at 298.15K
HF Energy	-225.283256
Nuclear repulsion energy	124.232963

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3797	3626	63.98
2	A₁	3666	3501	8.97
3	A₁	1819	1737	559.09
4	A₁	1643	1569	2.79
5	A₁	1159	1107	0.14
6	A₁	982	937	11.44
7	A₁	490	468	2.97
8	A₂	369	352	0.00
9	A₂	348i	332i	0.00
10	B₁	777	742	7.26
11	B₁	561	536	11.57
12	B₁	205i	196i	505.43
13	B₂	3795	3624	39.93
14	B₂	3658	3494	77.17
15	B₂	1633	1559	297.99
16	B₂	1440	1375	242.49
17	B₂	997	953	13.30
18	B₂	576	550	13.08

Unscaled Zero Point Vibrational Energy (zpe) 13403.8 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 12800.6 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 wB97X-D/TZVP

A	B	C
0.37895	0.34807	0.18143

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.141
O2	0.000	1.355
N3	1.156	-0.595
N4	-1.156	-0.595
H5	2.019	-0.086
H6	1.180	-1.596
H7	-2.019	-0.086
H8	-1.180	-1.596

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2138	1.3702	1.3702	2.0322	2.1004	2.0322	2.1004
O2	1.2138		2.2666	2.2666	2.4812	3.1784	2.4812	3.1784
N3	1.3702	2.2666		2.3113	1.0022	1.0015	3.2155	2.5415
N4	1.3702	2.2666	2.3113		3.2155	2.5415	1.0022	1.0015
H5	2.0322	2.4812	1.0022	3.2155		1.7271	4.0388	3.5379
H6	2.1004	3.1784	1.0015	2.5415	1.7271		3.5379	2.3606
H7	2.0322	2.4812	3.2155	1.0022	4.0388	3.5379		1.7271
H8	2.1004	3.1784	2.5415	1.0015	3.5379	2.3606	1.7271

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.027	C1	N3	H6	123.904
C1	N4	H7	117.027	C1	N4	H8	123.904
O2	C1	N3	122.496	O2	C1	N4	122.496
N3	C1	N4	115.008	H5	N3	H6	119.069
H7	N4	H8	119.069

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.324
2	O	-0.410
3	N	-0.465
4	N	-0.465
5	H	0.269
6	H	0.239
7	H	0.269
8	H	0.239

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	-4.514	4.514
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.069	0.000	0.000
y	0.000	-16.462	0.000
z	0.000	0.000	-24.209

Traceless
	x	y	z
x	-5.734	0.000	0.000
y	0.000	8.677	0.000
z	0.000	0.000	-2.944

Polar
3z²-r²	-5.888
x²-y²	-9.607
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	2.966	0.000	0.000
y	0.000	4.936	0.000
z	0.000	0.000	5.222

<r²> (average value of r²) Å²

<r²>	68.408
(<r²>)^1/2	8.271

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: wB97X-D/TZVP

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/TZVP

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)