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 HF/6-31G*

	hartrees
Energy at 0K	-223.984692
Energy at 298.15K	-223.991116
HF Energy	-223.984692
Nuclear repulsion energy	125.065896

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3926	3528	54.02
2	A	3815	3428	5.46
3	A	2000	1797	538.30
4	A	1806	1622	0.02
5	A	1304	1171	5.57
6	A	1035	930	8.42
7	A	649	583	90.91
8	A	514	462	3.61
9	A	417	375	99.25
10	B	3926	3528	33.57
11	B	3811	3424	69.33
12	B	1812	1628	226.69
13	B	1550	1393	244.17
14	B	1166	1048	24.18
15	B	882	793	180.94
16	B	630	566	122.39
17	B	599	538	239.29
18	B	483	434	96.61

Unscaled Zero Point Vibrational Energy (zpe) 15162.9 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 13623.9 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 HF/6-31G*

A	B	C
0.38288	0.35139	0.18485

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

Geometric Data calculated at HF/6-31G*

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	1.341
N3	0.000	1.152	-0.604
N4	0.000	-1.152	-0.604
H5	0.200	1.969	-0.071
H6	0.440	1.124	-1.497
H7	-0.200	-1.969	-0.071
H8	-0.440	-1.124	-1.497

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.1973	1.3733	1.3733	1.9913	2.0377	1.9913	2.0377
O2	1.1973		2.2609	2.2609	2.4321	3.0850	2.4321	3.0850
N3	1.3733	2.2609		2.3031	0.9964	0.9962	3.1724	2.4841
N4	1.3733	2.2609	2.3031		3.1724	2.4841	0.9964	0.9962
H5	1.9913	2.4321	0.9964	3.1724		1.6750	3.9591	3.4661
H6	2.0377	3.0850	0.9962	2.4841	1.6750		3.4661	2.4146
H7	1.9913	2.4321	3.1724	0.9964	3.9591	3.4661		1.6750
H8	2.0377	3.0850	2.4841	0.9962	3.4661	2.4146	1.6750

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.388	C1	N3	H6	117.744
C1	N4	H7	113.388	C1	N4	H8	117.744
O2	C1	N3	123.017	O2	C1	N4	123.017
N3	C1	N4	113.967	H5	N3	H6	114.410
H7	N4	H8	114.410

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	0.882
2	O	-0.607
3	N	-0.903
4	N	-0.903
5	H	0.391
6	H	0.375
7	H	0.391
8	H	0.375

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	-3.846	3.846
CHELPG	0.000	0.000	-3.881	3.881
AIM	0.000	0.000	0.764	0.764
ESP	0.008	-0.005	-3.860	3.860

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.519	3.604	0.000
y	3.604	-17.664	0.000
z	0.000	0.000	-25.190

Traceless
	x	y	z
x	-3.092	3.604	0.000
y	3.604	7.191	0.000
z	0.000	0.000	-4.099

Polar
3z²-r²	-8.198
x²-y²	-6.855
xy	3.604
xz	0.000
yz	0.000

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

	x	y	z
x	1.948	0.141	0.000
y	0.141	3.936	0.000
z	0.000	0.000	4.296

<r²> (average value of r²) Å²

<r²>	67.470
(<r²>)^1/2	8.214

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-223.982603
Energy at 298.15K
HF Energy	-223.982603
Nuclear repulsion energy	125.161502

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3964	3561	64.64
2	A'	3845	3455	15.85
3	A'	1981	1780	579.52
4	A'	1810	1627	11.24
5	A'	1289	1158	5.12
6	A'	1047	940	12.37
7	A'	861	773	79.60
8	A'	587	527	31.25
9	A'	522	469	17.18
10	A'	375	337	545.17
11	A"	3961	3559	38.63
12	A"	3836	3447	71.22
13	A"	1800	1617	252.96
14	A"	1554	1396	258.92
15	A"	1123	1009	16.30
16	A"	622	559	28.46
17	A"	454	408	46.28
18	A"	103i	92i	50.31

Unscaled Zero Point Vibrational Energy (zpe) 14763.2 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 13264.8 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 HF/6-31G*

A	B	C
0.38575	0.35109	0.18444

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

Geometric Data calculated at HF/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.141	0.000
O2	0.030	1.340	0.000
N3	0.030	-0.593	1.152
N4	0.030	-0.593	-1.152
H5	-0.136	-0.078	1.987
H6	-0.229	-1.552	1.161
H7	-0.136	-0.078	-1.987
H8	-0.229	-1.552	-1.161

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.1998	1.3663	1.3663	2.0041	2.0666	2.0041	2.0666
O2	1.1998		2.2509	2.2509	2.4469	3.1276	2.4469	3.1276
N3	1.3663	2.2509		2.3046	0.9944	0.9936	3.1852	2.5173
N4	1.3663	2.2509	2.3046		3.1852	2.5173	0.9944	0.9936
H5	2.0041	2.4469	0.9944	3.1852		1.6921	3.9732	3.4765
H6	2.0666	3.1276	0.9936	2.5173	1.6921		3.4765	2.3213
H7	2.0041	2.4469	3.1852	0.9944	3.9732	3.4765		1.6921
H8	2.0666	3.1276	2.5173	0.9936	3.4765	2.3213	1.6921

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.289	C1	N3	H6	121.461
C1	N4	H7	115.289	C1	N4	H8	121.461
O2	C1	N3	122.469	O2	C1	N4	122.469
N3	C1	N4	114.997	H5	N3	H6	116.676
H7	N4	H8	116.676

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.915
2	O	-0.622
3	N	-0.915
4	N	-0.915
5	H	0.396
6	H	0.372
7	H	0.396
8	H	0.372

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

	x	y	z	Total
	-1.635	-4.303	0.000	4.603
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.236	1.629	0.000
y	1.629	-24.409	0.000
z	0.000	0.000	-16.901

Traceless
	x	y	z
x	-4.580	1.629	0.000
y	1.629	-3.341	0.000
z	0.000	0.000	7.921

Polar
3z²-r²	15.842
x²-y²	-0.826
xy	1.629
xz	0.000
yz	0.000

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

	x	y	z
x	1.835	0.112	0.000
y	0.112	4.278	0.000
z	0.000	0.000	3.948

<r²> (average value of r²) Å²

<r²>	67.443
(<r²>)^1/2	8.212

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-223.982192
Energy at 298.15K
HF Energy	-223.982192
Nuclear repulsion energy	125.271955

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3991	3586	83.01
2	A₁	3865	3472	10.86
3	A₁	1969	1769	616.63
4	A₁	1798	1616	1.58
5	A₁	1265	1136	1.64
6	A₁	1055	948	10.72
7	A₁	521	468	2.90
8	A₂	439	394	0.00
9	A₂	433i	390i	0.00
10	B₁	861	774	47.58
11	B₁	611	549	10.00
12	B₁	274i	247i	684.87
13	B₂	3989	3584	44.02
14	B₂	3856	3465	96.21
15	B₂	1793	1611	305.39
16	B₂	1557	1399	277.01
17	B₂	1100	988	10.77
18	B₂	616	554	20.17

Unscaled Zero Point Vibrational Energy (zpe) 14288.1 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 12837.9 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 HF/6-31G*

A	B	C
0.38598	0.35299	0.18437

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

Geometric Data calculated at HF/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.141
O2	0.000	1.343
N3	1.148	-0.589
N4	-1.148	-0.589
H5	2.005	-0.089
H6	1.171	-1.581
H7	-2.005	-0.089
H8	-1.171	-1.581

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2017	1.3603	1.3603	2.0187	2.0826	2.0187	2.0826
O2	1.2017		2.2472	2.2472	2.4643	3.1496	2.4643	3.1496
N3	1.3603	2.2472		2.2952	0.9929	0.9919	3.1925	2.5221
N4	1.3603	2.2472	2.2952		3.1925	2.5221	0.9929	0.9919
H5	2.0187	2.4643	0.9929	3.1925		1.7090	4.0109	3.5096
H6	2.0826	3.1496	0.9919	2.5221	1.7090		3.5096	2.3427
H7	2.0187	2.4643	3.1925	0.9929	4.0109	3.5096		1.7090
H8	2.0826	3.1496	2.5221	0.9919	3.5096	2.3427	1.7090

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.293	C1	N3	H6	123.843
C1	N4	H7	117.293	C1	N4	H8	123.843
O2	C1	N3	122.472	O2	C1	N4	122.472
N3	C1	N4	115.056	H5	N3	H6	118.864
H7	N4	H8	118.864

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.948
2	O	-0.634
3	N	-0.940
4	N	-0.940
5	H	0.402
6	H	0.380
7	H	0.402
8	H	0.380

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	-4.602	4.602
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.556	0.000	0.000
y	0.000	-16.232	0.000
z	0.000	0.000	-23.962

Traceless
	x	y	z
x	-5.460	0.000	0.000
y	0.000	8.527	0.000
z	0.000	0.000	-3.068

Polar
3z²-r²	-6.135
x²-y²	-9.325
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	1.764	0.000	0.000
y	0.000	3.930	0.000
z	0.000	0.000	4.232

<r²> (average value of r²) Å²

<r²>	67.334
(<r²>)^1/2	8.206

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: HF/6-31G*

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: HF/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)