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 LSDA/aug-cc-pVTZ

	hartrees
Energy at 0K	-224.219880
Energy at 298.15K	-224.225834
HF Energy	-224.219880
Nuclear repulsion energy	124.224306

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 LSDA/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3622	3587	50.07
2	A	3503	3470	3.30
3	A	1775	1759	422.58
4	A	1543	1529	2.43
5	A	1123	1112	1.46
6	A	963	954	8.44
7	A	475	470	26.90
8	A	454	450	0.08
9	A	342	339	61.26
10	B	3620	3586	47.83
11	B	3496	3463	55.80
12	B	1554	1540	301.34
13	B	1404	1391	124.00
14	B	992	982	13.83
15	B	760	753	25.26
16	B	561	556	46.31
17	B	524	519	52.79
18	B	402	398	293.57

Unscaled Zero Point Vibrational Energy (zpe) 13556.7 cm^-1
Scaled (by 0.9906) Zero Point Vibrational Energy (zpe) 13429.2 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 LSDA/aug-cc-pVTZ

A	B	C
0.37728	0.35045	0.18278

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

Geometric Data calculated at LSDA/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.137
O2	0.000	0.000	1.354
N3	0.000	1.152	-0.603
N4	0.000	-1.152	-0.603
H5	0.170	1.991	-0.058
H6	0.366	1.146	-1.550
H7	-0.170	-1.991	-0.058
H8	-0.366	-1.146	-1.550

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2174	1.3685	1.3685	2.0079	2.0712	2.0079	2.0712
O2	1.2174		2.2705	2.2705	2.4471	3.1429	2.4471	3.1429
N3	1.3685	2.2705		2.3031	1.0151	1.0151	3.1941	2.5115
N4	1.3685	2.2705	2.3031		3.1941	2.5115	1.0151	1.0151
H5	2.0079	2.4471	1.0151	3.1941		1.7255	3.9968	3.5145
H6	2.0712	3.1429	1.0151	2.5115	1.7255		3.5145	2.4053
H7	2.0079	2.4471	3.1941	1.0151	3.9968	3.5145		1.7255
H8	2.0712	3.1429	2.5115	1.0151	3.5145	2.4053	1.7255

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.968	C1	N3	H6	119.945
C1	N4	H7	113.968	C1	N4	H8	119.945
O2	C1	N3	122.702	O2	C1	N4	122.702
N3	C1	N4	114.596	H5	N3	H6	116.412
H7	N4	H8	116.412

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.500
2	O	-0.556
3	N	-0.143
4	N	-0.143
5	H	0.106
6	H	0.065
7	H	0.106
8	H	0.065

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	-3.963	3.963
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.807	2.650	0.000
y	2.650	-17.734	0.000
z	0.000	0.000	-25.314

Traceless
	x	y	z
x	-4.283	2.650	0.000
y	2.650	7.827	0.000
z	0.000	0.000	-3.544

Polar
3z²-r²	-7.087
x²-y²	-8.073
xy	2.650
xz	0.000
yz	0.000

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

	x	y	z
x	4.150	0.090	0.000
y	0.090	6.495	0.000
z	0.000	0.000	6.440

<r²> (average value of r²) Å²

<r²>	68.455
(<r²>)^1/2	8.274

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at LSDA/aug-cc-pVTZ

	hartrees
Energy at 0K	-224.219115
Energy at 298.15K
HF Energy	-224.219115
Nuclear repulsion energy	124.295769

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 LSDA/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3657	3622	56.26
2	A'	3528	3495	4.97
3	A'	1767	1750	447.81
4	A'	1541	1527	6.75
5	A'	1107	1097	0.36
6	A'	969	960	7.33
7	A'	758	751	5.97
8	A'	556	551	11.79
9	A'	458	454	4.15
10	A'	151	150	387.67
11	A"	3654	3620	56.38
12	A"	3518	3485	64.48
13	A"	1553	1538	373.93
14	A"	1405	1392	94.37
15	A"	951	942	9.02
16	A"	547	542	15.66
17	A"	368	364	5.24
18	A"	235i	232i	13.10

Unscaled Zero Point Vibrational Energy (zpe) 13126.0 cm^-1
Scaled (by 0.9906) Zero Point Vibrational Energy (zpe) 13002.6 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 LSDA/aug-cc-pVTZ

A	B	C
0.37955	0.35018	0.18230

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

Geometric Data calculated at LSDA/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.135	0.000
O2	0.016	1.354	0.000
N3	0.016	-0.594	1.152
N4	0.016	-0.594	-1.152
H5	-0.070	-0.065	2.011
H6	-0.112	-1.598	1.179
H7	-0.070	-0.065	-2.011
H8	-0.112	-1.598	-1.179

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2190	1.3627	1.3627	2.0228	2.0986	2.0228	2.0986
O2	1.2190		2.2624	2.2624	2.4632	3.1806	2.4632	3.1806
N3	1.3627	2.2624		2.3033	1.0127	1.0125	3.2081	2.5407
N4	1.3627	2.2624	2.3033		3.2081	2.5407	1.0127	1.0125
H5	2.0228	2.4632	1.0127	3.2081		1.7444	4.0230	3.5394
H6	2.0986	3.1806	1.0125	2.5407	1.7444		3.5394	2.3576
H7	2.0228	2.4632	3.2081	1.0127	4.0230	3.5394		1.7444
H8	2.0986	3.1806	2.5407	1.0125	3.5394	2.3576	1.7444

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.981	C1	N3	H6	123.478
C1	N4	H7	115.981	C1	N4	H8	123.478
O2	C1	N3	122.303	O2	C1	N4	122.303
N3	C1	N4	115.371	H5	N3	H6	118.927
H7	N4	H8	118.927

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.528
2	O	-0.542
3	N	-0.138
4	N	-0.138
5	H	0.090
6	H	0.056
7	H	0.090
8	H	0.056

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

	x	y	z	Total
	-0.652	-4.298	0.000	4.347
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.431	0.690	0.000
y	0.690	-24.699	0.000
z	0.000	0.000	-17.067

Traceless
	x	y	z
x	-5.547	0.690	0.000
y	0.690	-2.950	0.000
z	0.000	0.000	8.498

Polar
3z²-r²	16.996
x²-y²	-1.731
xy	0.690
xz	0.000
yz	0.000

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

	x	y	z
x	4.141	0.031	0.000
y	0.031	6.468	0.000
z	0.000	0.000	6.542

<r²> (average value of r²) Å²

<r²>	68.494
(<r²>)^1/2	8.276

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at LSDA/aug-cc-pVTZ

	hartrees
Energy at 0K	-224.219099
Energy at 298.15K
HF Energy	-224.219099
Nuclear repulsion energy	124.313923

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 LSDA/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3664	3629	58.37
2	A₁	3533	3499	4.75
3	A₁	1767	1750	453.51
4	A₁	1539	1524	5.12
5	A₁	1102	1092	0.13
6	A₁	969	960	6.93
7	A₁	458	454	3.79
8	A₂	365	361	0.00
9	A₂	282i	279i	0.00
10	B₁	758	751	4.24
11	B₁	561	556	8.13
12	B₁	110i	109i	400.74
13	B₂	3661	3627	58.44
14	B₂	3522	3489	67.78
15	B₂	1553	1539	387.75
16	B₂	1405	1391	91.84
17	B₂	946	937	8.17
18	B₂	545	540	14.46

Unscaled Zero Point Vibrational Energy (zpe) 12978.0 cm^-1
Scaled (by 0.9906) Zero Point Vibrational Energy (zpe) 12856.0 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 LSDA/aug-cc-pVTZ

A	B	C
0.37960	0.35049	0.18223

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

Geometric Data calculated at LSDA/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.135
O2	0.000	1.354
N3	1.151	-0.593
N4	-1.151	-0.593
H5	2.017	-0.069
H6	1.181	-1.604
H7	-2.017	-0.069
H8	-1.181	-1.604

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2190	1.3617	1.3617	2.0270	2.1027	2.0270	2.1027
O2	1.2190		2.2616	2.2616	2.4681	3.1857	2.4681	3.1857
N3	1.3617	2.2616		2.3015	1.0123	1.0121	3.2106	2.5419
N4	1.3617	2.2616	2.3015		3.2106	2.5419	1.0123	1.0121
H5	2.0270	2.4681	1.0123	3.2106		1.7484	4.0335	3.5476
H6	2.1027	3.1857	1.0121	2.5419	1.7484		3.5476	2.3624
H7	2.0270	2.4681	3.2106	1.0123	4.0335	3.5476		1.7484
H8	2.1027	3.1857	2.5419	1.0121	3.5476	2.3624	1.7484

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.499	C1	N3	H6	124.041
C1	N4	H7	116.499	C1	N4	H8	124.041
O2	C1	N3	122.317	O2	C1	N4	122.317
N3	C1	N4	115.367	H5	N3	H6	119.461
H7	N4	H8	119.461

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.536
2	O	-0.539
3	N	-0.134
4	N	-0.134
5	H	0.083
6	H	0.053
7	H	0.083
8	H	0.053

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	-4.349	4.349
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.511	0.000	0.000
y	0.000	-16.935	0.000
z	0.000	0.000	-24.619

Traceless
	x	y	z
x	-5.734	0.000	0.000
y	0.000	8.630	0.000
z	0.000	0.000	-2.896

Polar
3z²-r²	-5.792
x²-y²	-9.577
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	4.140	0.000	0.000
y	0.000	6.546	0.000
z	0.000	0.000	6.473

<r²> (average value of r²) Å²

<r²>	68.492
(<r²>)^1/2	8.276

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: LSDA/aug-cc-pVTZ

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: LSDA/aug-cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)