CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A
1	2	no	CS	¹A^'

Conformer 1 (C2)

Jump to S1C2

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-225.234515
Energy at 298.15K	-225.240591
HF Energy	-225.234515
Nuclear repulsion energy	123.232652

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3628	3572	24.02
2	A	3513	3459	1.31
3	A	1737	1710	410.46
4	A	1602	1577	1.61
5	A	1155	1137	5.22
6	A	921	907	9.35
7	A	544	535	59.34
8	A	467	460	1.47
9	A	365	360	56.48
10	B	3627	3572	31.26
11	B	3508	3454	26.95
12	B	1600	1575	149.32
13	B	1367	1346	216.99
14	B	1018	1002	35.87
15	B	752	740	38.30
16	B	568	559	84.32
17	B	524	516	133.44
18	B	439	433	151.40

Unscaled Zero Point Vibrational Energy (zpe) 13666.3 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 13457.2 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 B97D3/aug-cc-pVTZ

A	B	C
0.36995	0.34303	0.17946

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

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	1.366
N3	0.000	1.166	-0.613
N4	0.000	-1.166	-0.613
H5	0.226	1.989	-0.074
H6	0.421	1.139	-1.530
H7	-0.226	-1.989	-0.074
H8	-0.421	-1.139	-1.530

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2220	1.3904	1.3904	2.0139	2.0682	2.0139	2.0682
O2	1.2220		2.2970	2.2970	2.4662	3.1405	2.4662	3.1405
N3	1.3904	2.2970		2.3325	1.0092	1.0099	3.2091	2.5162
N4	1.3904	2.2970	2.3325		3.2091	2.5162	1.0092	1.0099
H5	2.0139	2.4662	1.0092	3.2091		1.6977	4.0041	3.5103
H6	2.0682	3.1405	1.0099	2.5162	1.6977		3.5103	2.4280
H7	2.0139	2.4662	3.2091	1.0092	4.0041	3.5103		1.6977
H8	2.0682	3.1405	2.5162	1.0099	3.5103	2.4280	1.6977

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.165	C1	N3	H6	118.137
C1	N4	H7	113.165	C1	N4	H8	118.137
O2	C1	N3	122.985	O2	C1	N4	122.985
N3	C1	N4	114.030	H5	N3	H6	114.456
H7	N4	H8	114.456

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.491
2	O	-0.576
3	N	-0.086
4	N	-0.086
5	H	0.086
6	H	0.043
7	H	0.086
8	H	0.043

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	-3.712	3.712
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.286	3.142	0.000
y	3.142	-18.236	0.000
z	0.000	0.000	-25.489

Traceless
	x	y	z
x	-3.424	3.142	0.000
y	3.142	7.152	0.000
z	0.000	0.000	-3.728

Polar
3z²-r²	-7.456
x²-y²	-7.051
xy	3.142
xz	0.000
yz	0.000

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

	x	y	z
x	4.176	0.109	0.000
y	0.109	6.480	0.000
z	0.000	0.000	6.422

<r²> (average value of r²) Å²

<r²>	69.380
(<r²>)^1/2	8.329

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-225.233296
Energy at 298.15K	-225.238962
HF Energy	-225.233296
Nuclear repulsion energy	123.280452

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3654	3598	25.00
2	A'	3534	3480	2.84
3	A'	1729	1702	430.47
4	A'	1608	1584	9.84
5	A'	1149	1131	4.53
6	A'	929	915	11.94
7	A'	745	734	11.53
8	A'	534	526	25.24
9	A'	472	465	12.53
10	A'	388	382	315.74
11	A"	3652	3596	37.44
12	A"	3524	3470	29.45
13	A"	1591	1567	166.71
14	A"	1370	1349	222.67
15	A"	988	973	31.94
16	A"	559	550	20.37
17	A"	393	387	56.14
18	A"	182	179	36.33

Unscaled Zero Point Vibrational Energy (zpe) 13499.6 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 13293.0 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 B97D3/aug-cc-pVTZ

A	B	C
0.37234	0.34212	0.17912

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.141	0.000
O2	0.037	1.364	0.000
N3	0.037	-0.605	1.168
N4	0.037	-0.605	-1.168
H5	-0.160	-0.078	2.004
H6	-0.263	-1.567	1.172
H7	-0.160	-0.078	-2.004
H8	-0.263	-1.567	-1.172

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2233	1.3862	1.3862	2.0224	2.0892	2.0224	2.0892
O2	1.2233		2.2893	2.2893	2.4763	3.1712	2.4763	3.1712
N3	1.3862	2.2893		2.3357	1.0076	1.0080	3.2211	2.5476
N4	1.3862	2.2893	2.3357		3.2211	2.5476	1.0076	1.0080
H5	2.0224	2.4763	1.0076	3.2211		1.7094	4.0074	3.5092
H6	2.0892	3.1712	1.0080	2.5476	1.7094		3.5092	2.3437
H7	2.0224	2.4763	3.2211	1.0076	4.0074	3.5092		1.7094
H8	2.0892	3.1712	2.5476	1.0080	3.5092	2.3437	1.7094

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.393	C1	N3	H6	120.717
C1	N4	H7	114.393	C1	N4	H8	120.717
O2	C1	N3	122.515	O2	C1	N4	122.515
N3	C1	N4	114.813	H5	N3	H6	116.014
H7	N4	H8	116.014

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.496
2	O	-0.566
3	N	-0.084
4	N	-0.084
5	H	0.078
6	H	0.041
7	H	0.078
8	H	0.041

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

	x	y	z	Total
	-1.458	-3.957	0.000	4.217
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.828	1.537	0.000
y	1.537	-25.031	0.000
z	0.000	0.000	-17.722

Traceless
	x	y	z
x	-4.451	1.537	0.000
y	1.537	-3.256	0.000
z	0.000	0.000	7.707

Polar
3z²-r²	15.414
x²-y²	-0.797
xy	1.537
xz	0.000
yz	0.000

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

	x	y	z
x	4.171	0.068	0.000
y	0.068	6.439	0.000
z	0.000	0.000	6.524

<r²> (average value of r²) Å²

<r²>	69.421
(<r²>)^1/2	8.332

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

	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: B97D3/aug-cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

All results from a given calculation for NH₂CONH₂ (Urea)