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/6-311G*

	hartrees
Energy at 0K	-224.042241
Energy at 298.15K	-224.048677
HF Energy	-224.042241
Nuclear repulsion energy	125.272806

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3938	3562	37.51
2	A	3831	3464	4.02
3	A	1986	1797	572.57
4	A	1820	1646	1.61
5	A	1307	1182	7.50
6	A	1025	927	9.18
7	A	647	586	93.91
8	A	514	465	3.27
9	A	413	373	99.15
10	B	3938	3562	22.13
11	B	3827	3461	52.04
12	B	1828	1653	220.37
13	B	1538	1391	250.64
14	B	1164	1053	29.52
15	B	888	803	151.32
16	B	632	571	98.08
17	B	597	540	254.05
18	B	483	437	96.39

Unscaled Zero Point Vibrational Energy (zpe) 15188.1 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 13736.1 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 HF/6-311G*

A	B	C
0.38463	0.35155	0.18531

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

Geometric Data calculated at HF/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.147
O2	0.000	0.000	1.338
N3	-0.118	1.146	-0.603
N4	0.118	-1.146	-0.603
H5	0.000	1.977	-0.074
H6	0.325	1.161	-1.492
H7	0.000	-1.977	-0.074
H8	-0.325	-1.161	-1.492

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.1912	1.3743	1.3743	1.9896	2.0346	1.9896	2.0346
O2	1.1912		2.2571	2.2571	2.4297	3.0762	2.4297	3.0762
N3	1.3743	2.2571		2.3032	0.9930	0.9930	3.1697	2.4806
N4	1.3743	2.2571	2.3032		3.1697	2.4806	0.9930	0.9930
H5	1.9896	2.4297	0.9930	3.1697		1.6684	3.9548	3.4593
H6	2.0346	3.0762	0.9930	2.4806	1.6684		3.4593	2.4112
H7	1.9896	2.4297	3.1697	0.9930	3.9548	3.4593		1.6684
H8	2.0346	3.0762	2.4806	0.9930	3.4593	2.4112	1.6684

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.402	C1	N3	H6	117.607
C1	N4	H7	113.402	C1	N4	H8	117.607
O2	C1	N3	123.075	O2	C1	N4	123.075
N3	C1	N4	113.851	H5	N3	H6	114.300
H7	N4	H8	114.300

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.772
2	O	-0.498
3	N	-0.874
4	N	-0.874
5	H	0.378
6	H	0.359
7	H	0.378
8	H	0.359

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	-3.853	3.853
CHELPG
AIM
ESP	0.009	-0.007	-3.857	3.857

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.339	2.781	0.000
y	2.781	-17.069	0.000
z	0.000	0.000	-25.320

Traceless
	x	y	z
x	-4.145	2.781	0.000
y	2.781	8.261	0.000
z	0.000	0.000	-4.116

Polar
3z²-r²	-8.233
x²-y²	-8.270
xy	2.781
xz	0.000
yz	0.000

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

	x	y	z
x	2.294	-0.046	0.000
y	-0.046	4.029	0.000
z	0.000	0.000	4.409

<r²> (average value of r²) Å²

<r²>	67.404
(<r²>)^1/2	8.210

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-224.040134
Energy at 298.15K
HF Energy	-224.040134
Nuclear repulsion energy	125.359035

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3977	3597	44.95
2	A'	3858	3490	11.49
3	A'	1967	1779	617.18
4	A'	1824	1650	10.22
5	A'	1293	1170	6.72
6	A'	1037	937	13.21
7	A'	867	785	61.50
8	A'	585	529	30.11
9	A'	521	471	15.92
10	A'	375	340	510.06
11	A"	3973	3594	26.23
12	A"	3850	3482	55.73
13	A"	1813	1640	240.38
14	A"	1541	1394	272.55
15	A"	1121	1014	21.73
16	A"	625	565	27.47
17	A"	447	404	50.74
18	A"	102i	92i	51.65

Unscaled Zero Point Vibrational Energy (zpe) 14786.6 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 13373.0 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 HF/6-311G*

A	B	C
0.38758	0.35105	0.18489

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

Geometric Data calculated at HF/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.143	0.000
O2	0.031	1.336	0.000
N3	0.031	-0.593	1.153
N4	0.031	-0.593	-1.153
H5	-0.141	-0.080	1.983
H6	-0.235	-1.547	1.159
H7	-0.141	-0.080	-1.983
H8	-0.235	-1.547	-1.159

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.1937	1.3675	1.3675	2.0017	2.0633	2.0017	2.0633
O2	1.1937		2.2472	2.2472	2.4434	3.1185	2.4434	3.1185
N3	1.3675	2.2472		2.3055	0.9911	0.9903	3.1824	2.5147
N4	1.3675	2.2472	2.3055		3.1824	2.5147	0.9911	0.9903
H5	2.0017	2.4434	0.9911	3.1824		1.6849	3.9668	3.4687
H6	2.0633	3.1185	0.9903	2.5147	1.6849		3.4687	2.3176
H7	2.0017	2.4434	3.1824	0.9911	3.9668	3.4687		1.6849
H8	2.0633	3.1185	2.5147	0.9903	3.4687	2.3176	1.6849

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.207	C1	N3	H6	121.281
C1	N4	H7	115.207	C1	N4	H8	121.281
O2	C1	N3	122.512	O2	C1	N4	122.512
N3	C1	N4	114.904	H5	N3	H6	116.503
H7	N4	H8	116.503

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.807
2	O	-0.513
3	N	-0.887
4	N	-0.887
5	H	0.384
6	H	0.356
7	H	0.384
8	H	0.356

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

	x	y	z	Total
	-1.625	-4.309	0.000	4.605
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.387	1.646	0.000
y	1.646	-24.548	0.000
z	0.000	0.000	-16.994

Traceless
	x	y	z
x	-4.616	1.646	0.000
y	1.646	-3.357	0.000
z	0.000	0.000	7.973

Polar
3z²-r²	15.947
x²-y²	-0.839
xy	1.646
xz	0.000
yz	0.000

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

	x	y	z
x	2.230	0.094	0.000
y	0.094	4.362	0.000
z	0.000	0.000	4.025

<r²> (average value of r²) Å²

<r²>	67.387
(<r²>)^1/2	8.209

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-224.039707
Energy at 298.15K
HF Energy	-224.039707
Nuclear repulsion energy	125.475992

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4009	3625	61.69
2	A₁	3879	3508	7.90
3	A₁	1954	1767	659.55
4	A₁	1810	1637	0.20
5	A₁	1267	1146	2.43
6	A₁	1045	945	12.23
7	A₁	520	471	2.82
8	A₂	430	389	0.00
9	A₂	431i	389i	0.00
10	B₁	869	786	33.59
11	B₁	610	552	9.30
12	B₁	271i	245i	642.28
13	B₂	4006	3623	31.39
14	B₂	3871	3501	77.84
15	B₂	1804	1631	288.64
16	B₂	1543	1396	298.87
17	B₂	1098	993	14.69
18	B₂	619	559	19.51

Unscaled Zero Point Vibrational Energy (zpe) 14315.6 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 12947.1 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 HF/6-311G*

A	B	C
0.38787	0.35300	0.18481

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

Geometric Data calculated at HF/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.143
O2	0.000	1.339
N3	1.148	-0.588
N4	-1.148	-0.588
H5	2.003	-0.091
H6	1.170	-1.576
H7	-2.003	-0.091
H8	-1.170	-1.576

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.1957	1.3612	1.3612	2.0170	2.0800	2.0170	2.0800
O2	1.1957		2.2433	2.2433	2.4615	3.1415	2.4615	3.1415
N3	1.3612	2.2433		2.2959	0.9893	0.9883	3.1902	2.5199
N4	1.3612	2.2433	2.2959		3.1902	2.5199	0.9893	0.9883
H5	2.0170	2.4615	0.9893	3.1902		1.7028	4.0067	3.5038
H6	2.0800	3.1415	0.9883	2.5199	1.7028		3.5038	2.3403
H7	2.0170	2.4615	3.1902	0.9893	4.0067	3.5038		1.7028
H8	2.0800	3.1415	2.5199	0.9883	3.5038	2.3403	1.7028

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.335	C1	N3	H6	123.797
C1	N4	H7	117.335	C1	N4	H8	123.797
O2	C1	N3	122.509	O2	C1	N4	122.509
N3	C1	N4	114.982	H5	N3	H6	118.868
H7	N4	H8	118.868

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.853
2	O	-0.526
3	N	-0.925
4	N	-0.925
5	H	0.394
6	H	0.368
7	H	0.394
8	H	0.368

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	-4.627	4.627
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.729	0.000	0.000
y	0.000	-16.286	0.000
z	0.000	0.000	-24.093

Traceless
	x	y	z
x	-5.540	0.000	0.000
y	0.000	8.625	0.000
z	0.000	0.000	-3.086

Polar
3z²-r²	-6.171
x²-y²	-9.443
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	2.177	0.000	0.000
y	0.000	4.005	0.000
z	0.000	0.000	4.292

<r²> (average value of r²) Å²

<r²>	67.276
(<r²>)^1/2	8.202

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: HF/6-311G*

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/6-311G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)