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/6-31+G**

	hartrees
Energy at 0K	-225.218352
Energy at 298.15K	-225.224480
HF Energy	-225.218352
Nuclear repulsion energy	123.705356

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3763	3584	54.69
2	A	3638	3465	5.46
3	A	1838	1750	524.16
4	A	1644	1565	0.27
5	A	1182	1126	1.64
6	A	977	931	11.07
7	A	538	513	65.16
8	A	483	460	3.35
9	A	370	352	76.85
10	B	3763	3583	36.60
11	B	3634	3460	62.49
12	B	1647	1569	257.97
13	B	1442	1373	223.01
14	B	1051	1001	18.12
15	B	784	746	59.58
16	B	580	553	55.89
17	B	538	513	177.89
18	B	444	422	220.39

Unscaled Zero Point Vibrational Energy (zpe) 14157.3 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 13482.0 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 wB97X-D/6-31+G**

A	B	C
0.37388	0.34548	0.18091

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

Geometric Data calculated at wB97X-D/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.144
O2	0.000	0.000	1.361
N3	0.000	1.162	-0.611
N4	0.000	-1.162	-0.611
H5	0.187	1.996	-0.074
H6	0.429	1.142	-1.525
H7	-0.187	-1.996	-0.074
H8	-0.429	-1.142	-1.525

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2169	1.3862	1.3862	2.0164	2.0675	2.0164	2.0675
O2	1.2169		2.2895	2.2895	2.4654	3.1335	2.4654	3.1335
N3	1.3862	2.2895		2.3241	1.0094	1.0095	3.2087	2.5151
N4	1.3862	2.2895	2.3241		3.2087	2.5151	1.0094	1.0095
H5	2.0164	2.4654	1.0094	3.2087		1.7012	4.0091	3.5111
H6	2.0675	3.1335	1.0095	2.5151	1.7012		3.5111	2.4388
H7	2.0164	2.4654	3.2087	1.0094	4.0091	3.5111		1.7012
H8	2.0675	3.1335	2.5151	1.0095	3.5111	2.4388	1.7012

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.713	C1	N3	H6	118.461
C1	N4	H7	113.713	C1	N4	H8	118.461
O2	C1	N3	123.041	O2	C1	N4	123.041
N3	C1	N4	113.917	H5	N3	H6	114.844
H7	N4	H8	114.844

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.533
2	O	-0.555
3	N	-0.625
4	N	-0.625
5	H	0.331
6	H	0.305
7	H	0.331
8	H	0.305

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	-4.019	4.019
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.602	3.257	0.000
y	3.257	-17.627	0.000
z	0.000	0.000	-25.461

Traceless
	x	y	z
x	-4.058	3.257	0.000
y	3.257	7.905	0.000
z	0.000	0.000	-3.847

Polar
3z²-r²	-7.694
x²-y²	-7.975
xy	3.257
xz	0.000
yz	0.000

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

	x	y	z
x	3.484	0.039	0.000
y	0.039	5.169	0.000
z	0.000	0.000	5.621

<r²> (average value of r²) Å²

<r²>	68.914
(<r²>)^1/2	8.301

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at wB97X-D/6-31+G**

	hartrees
Energy at 0K	-225.217087
Energy at 298.15K
HF Energy	-225.217087
Nuclear repulsion energy	123.760965

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3794	3613	62.36
2	A'	3661	3487	10.59
3	A'	1826	1739	561.76
4	A'	1649	1571	9.30
5	A'	1171	1115	0.94
6	A'	984	937	11.17
7	A'	775	738	16.51
8	A'	545	519	20.30
9	A'	488	464	7.32
10	A'	290	276	469.53
11	A"	3792	3611	41.71
12	A"	3654	3479	69.43
13	A"	1642	1563	300.57
14	A"	1445	1376	217.70
15	A"	1016	968	13.99
16	A"	574	546	16.81
17	A"	382	364	27.96
18	A"	152i	145i	36.92

Unscaled Zero Point Vibrational Energy (zpe) 13767.8 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 13111.1 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/6-31+G**

A	B	C
0.37647	0.34475	0.18042

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

Geometric Data calculated at wB97X-D/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.027	0.135	0.000
O2	0.035	1.355	0.000
N3	0.035	-0.601	1.168
N4	0.035	-0.601	-1.168
H5	-0.170	-0.064	1.997
H6	-0.297	-1.553	1.173
H7	-0.170	-0.064	-1.997
H8	-0.297	-1.553	-1.173

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2196	1.3812	1.3812	2.0161	2.0805	2.0161	2.0805
O2	1.2196		2.2785	2.2785	2.4576	3.1525	2.4576	3.1525
N3	1.3812	2.2785		2.3369	1.0084	1.0075	3.2169	2.5486
N4	1.3812	2.2785	2.3369		3.2169	2.5486	1.0084	1.0075
H5	2.0161	2.4576	1.0084	3.2169		1.7066	3.9931	3.5038
H6	2.0805	3.1525	1.0075	2.5486	1.7066		3.5038	2.3451
H7	2.0161	2.4576	3.2169	1.0084	3.9931	3.5038		1.7066
H8	2.0805	3.1525	2.5486	1.0075	3.5038	2.3451	1.7066

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.152	C1	N3	H6	120.331
C1	N4	H7	114.152	C1	N4	H8	120.331
O2	C1	N3	122.219	O2	C1	N4	122.219
N3	C1	N4	115.551	H5	N3	H6	115.675
H7	N4	H8	115.675

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.573
2	O	-0.576
3	N	-0.631
4	N	-0.631
5	H	0.336
6	H	0.297
7	H	0.336
8	H	0.297

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

	x	y	z	Total
	-1.273	-4.411	0.000	4.591
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.285	1.359	0.000
y	1.359	-24.755	0.000
z	0.000	0.000	-16.982

Traceless
	x	y	z
x	-5.416	1.359	0.000
y	1.359	-3.122	0.000
z	0.000	0.000	8.538

Polar
3z²-r²	17.077
x²-y²	-1.530
xy	1.359
xz	0.000
yz	0.000

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

	x	y	z
x	3.456	0.023	0.000
y	0.023	5.522	0.000
z	0.000	0.000	5.171

<r²> (average value of r²) Å²

<r²>	68.950
(<r²>)^1/2	8.304

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at wB97X-D/6-31+G**

	hartrees
Energy at 0K	-225.216917
Energy at 298.15K
HF Energy	-225.216917
Nuclear repulsion energy	123.825713

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3815	3633	73.11
2	A₁	3676	3500	9.66
3	A₁	1823	1736	593.50
4	A₁	1641	1563	2.40
5	A₁	1156	1101	0.01
6	A₁	989	941	10.15
7	A₁	487	463	3.18
8	A₂	376	358	0.00
9	A₂	349i	333i	0.00
10	B₁	775	738	7.95
11	B₁	563	537	11.62
12	B₁	205i	195i	528.74
13	B₂	3812	3631	47.17
14	B₂	3668	3493	83.69
15	B₂	1638	1560	343.82
16	B₂	1447	1378	222.41
17	B₂	999	951	9.79
18	B₂	569	542	13.12

Unscaled Zero Point Vibrational Energy (zpe) 13438.0 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 12797.0 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 wB97X-D/6-31+G**

A	B	C
0.37662	0.34585	0.18029

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

Geometric Data calculated at wB97X-D/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.138
O2	0.000	1.360
N3	1.159	-0.596
N4	-1.159	-0.596
H5	2.023	-0.082
H6	1.189	-1.600
H7	-2.023	-0.082
H8	-1.189	-1.600

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2221	1.3723	1.3723	2.0351	2.1058	2.0351	2.1058
O2	1.2221		2.2740	2.2740	2.4845	3.1901	2.4845	3.1901
N3	1.3723	2.2740		2.3188	1.0052	1.0046	3.2238	2.5537
N4	1.3723	2.2740	2.3188		3.2238	2.5537	1.0052	1.0046
H5	2.0351	2.4845	1.0052	3.2238		1.7325	4.0463	3.5526
H6	2.1058	3.1901	1.0046	2.5537	1.7325		3.5526	2.3773
H7	2.0351	2.4845	3.2238	1.0052	4.0463	3.5526		1.7325
H8	2.1058	3.1901	2.5537	1.0046	3.5526	2.3773	1.7325

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.893	C1	N3	H6	124.013
C1	N4	H7	116.893	C1	N4	H8	124.013
O2	C1	N3	122.343	O2	C1	N4	122.343
N3	C1	N4	115.313	H5	N3	H6	119.093
H7	N4	H8	119.093

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.626
2	O	-0.595
3	N	-0.664
4	N	-0.664
5	H	0.342
6	H	0.307
7	H	0.342
8	H	0.307

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	-4.615	4.615
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.544	0.000	0.000
y	0.000	-16.553	0.000
z	0.000	0.000	-24.449

Traceless
	x	y	z
x	-6.043	0.000	0.000
y	0.000	8.943	0.000
z	0.000	0.000	-2.900

Polar
3z²-r²	-5.800
x²-y²	-9.990
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	3.418	0.000	0.000
y	0.000	5.132	0.000
z	0.000	0.000	5.437

<r²> (average value of r²) Å²

<r²>	68.916
(<r²>)^1/2	8.302

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: wB97X-D/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: wB97X-D/6-31+G**

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)