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 B3LYPultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-225.312021
Energy at 298.15K	-225.318082
HF Energy	-225.312021
Nuclear repulsion energy	123.280419

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 B3LYPultrafine/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3687	3578	38.15
2	A	3568	3462	3.53
3	A	1774	1721	445.19
4	A	1614	1566	0.66
5	A	1167	1132	4.90
6	A	952	924	10.05
7	A	520	504	46.03
8	A	472	458	2.85
9	A	357	346	72.43
10	B	3687	3577	34.12
11	B	3562	3457	45.93
12	B	1616	1569	191.15
13	B	1405	1363	208.19
14	B	1037	1006	26.41
15	B	766	743	40.94
16	B	573	556	61.91
17	B	529	513	125.84
18	B	418	405	199.26

Unscaled Zero Point Vibrational Energy (zpe) 13850.1 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 13440.1 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 B3LYPultrafine/aug-cc-pVDZ

A	B	C
0.37126	0.34295	0.17965

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.141
O2	0.000	0.000	1.364
N3	0.000	1.166	-0.611
N4	0.000	-1.166	-0.611
H5	0.199	1.996	-0.070
H6	0.415	1.145	-1.533
H7	-0.199	-1.996	-0.070
H8	-0.415	-1.145	-1.533

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2233	1.3871	1.3871	2.0173	2.0704	2.0173	2.0704
O2	1.2233		2.2935	2.2935	2.4663	3.1431	2.4663	3.1431
N3	1.3871	2.2935		2.3312	1.0110	1.0113	3.2140	2.5225
N4	1.3871	2.2935	2.3312		3.2140	2.5225	1.0110	1.0113
H5	2.0173	2.4663	1.0110	3.2140		1.7061	4.0124	3.5196
H6	2.0704	3.1431	1.0113	2.5225	1.7061		3.5196	2.4364
H7	2.0173	2.4663	3.2140	1.0110	4.0124	3.5196		1.7061
H8	2.0704	3.1431	2.5225	1.0113	3.5196	2.4364	1.7061

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.607	C1	N3	H6	118.518
C1	N4	H7	113.607	C1	N4	H8	118.518
O2	C1	N3	122.825	O2	C1	N4	122.825
N3	C1	N4	114.349	H5	N3	H6	115.050
H7	N4	H8	115.050

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.711
2	O	-0.487
3	N	0.081
4	N	0.081
5	H	-0.066
6	H	-0.128
7	H	-0.066
8	H	-0.128

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	-3.848	3.848
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.597	3.041	0.000
y	3.041	-18.188	0.000
z	0.000	0.000	-25.813

Traceless
	x	y	z
x	-3.597	3.041	0.000
y	3.041	7.517	0.000
z	0.000	0.000	-3.920

Polar
3z²-r²	-7.841
x²-y²	-7.410
xy	3.041
xz	0.000
yz	0.000

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

	x	y	z
x	4.015	0.091	0.000
y	0.091	6.115	0.000
z	0.000	0.000	6.184

<r²> (average value of r²) Å²

<r²>	69.475
(<r²>)^1/2	8.335

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at B3LYPultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-225.310920
Energy at 298.15K
HF Energy	-225.310920
Nuclear repulsion energy	123.364322

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 B3LYPultrafine/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3725	3614	44.03
2	A'	3595	3489	5.94
3	A'	1761	1709	479.15
4	A'	1619	1571	5.59
5	A'	1151	1117	3.38
6	A'	961	933	10.97
7	A'	762	740	10.10
8	A'	548	532	18.18
9	A'	474	460	5.74
10	A'	272	264	379.48
11	A"	3722	3612	41.28
12	A"	3586	3480	54.97
13	A"	1613	1565	232.29
14	A"	1410	1368	210.53
15	A"	999	969	20.12
16	A"	564	548	17.95
17	A"	385	374	20.43
18	A"	130i	126i	35.74

Unscaled Zero Point Vibrational Energy (zpe) 13509.2 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 13109.3 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 B3LYPultrafine/aug-cc-pVDZ

A	B	C
0.37373	0.34269	0.17923

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.138	0.000
O2	0.027	1.364	0.000
N3	0.027	-0.601	1.166
N4	0.027	-0.601	-1.166
H5	-0.118	-0.078	2.016
H6	-0.199	-1.584	1.181
H7	-0.118	-0.078	-2.016
H8	-0.199	-1.584	-1.181

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2254	1.3807	1.3807	2.0314	2.0981	2.0314	2.0981
O2	1.2254		2.2844	2.2844	2.4828	3.1832	2.4828	3.1832
N3	1.3807	2.2844		2.3317	1.0086	1.0087	3.2279	2.5543
N4	1.3807	2.2844	2.3317		3.2279	2.5543	1.0086	1.0087
H5	2.0314	2.4828	1.0086	3.2279		1.7237	4.0321	3.5347
H6	2.0981	3.1832	1.0087	2.5543	1.7237		3.5347	2.3617
H7	2.0314	2.4828	3.2279	1.0086	4.0321	3.5347		1.7237
H8	2.0981	3.1832	2.5543	1.0087	3.5347	2.3617	1.7237

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.586	C1	N3	H6	122.057
C1	N4	H7	115.586	C1	N4	H8	122.057
O2	C1	N3	122.350	O2	C1	N4	122.350
N3	C1	N4	115.216	H5	N3	H6	117.400
H7	N4	H8	117.400

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.809
2	O	-0.507
3	N	0.076
4	N	0.076
5	H	-0.085
6	H	-0.142
7	H	-0.085
8	H	-0.142

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

	x	y	z	Total
	-1.148	-4.212	0.000	4.365
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.270	1.220	0.000
y	1.220	-25.178	0.000
z	0.000	0.000	-17.499

Traceless
	x	y	z
x	-4.932	1.220	0.000
y	1.220	-3.293	0.000
z	0.000	0.000	8.225

Polar
3z²-r²	16.451
x²-y²	-1.093
xy	1.220
xz	0.000
yz	0.000

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

	x	y	z
x	4.007	0.047	0.000
y	0.047	6.188	0.000
z	0.000	0.000	6.145

<r²> (average value of r²) Å²

<r²>	69.500
(<r²>)^1/2	8.337

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at B3LYPultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-225.310764
Energy at 298.15K
HF Energy	-225.310764
Nuclear repulsion energy	123.442181

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 B3LYPultrafine/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3749	3638	51.42
2	A₁	3613	3506	6.14
3	A₁	1759	1707	501.41
4	A₁	1616	1568	0.09
5	A₁	1135	1101	1.44
6	A₁	966	938	10.33
7	A₁	474	460	3.38
8	A₂	383	372	0.00
9	A₂	315i	306i	0.00
10	B₁	766	743	4.25
11	B₁	566	550	9.97
12	B₁	193i	188i	419.61
13	B₂	3747	3636	45.77
14	B₂	3604	3497	66.40
15	B₂	1614	1566	263.65
16	B₂	1413	1371	219.65
17	B₂	983	954	16.40
18	B₂	560	543	13.83

Unscaled Zero Point Vibrational Energy (zpe) 13218.6 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 12827.3 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 B3LYPultrafine/aug-cc-pVDZ

A	B	C
0.37396	0.34383	0.17913

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.139
O2	0.000	1.365
N3	1.163	-0.598
N4	-1.163	-0.598
H5	2.031	-0.087
H6	1.188	-1.605
H7	-2.031	-0.087
H8	-1.188	-1.605

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2260	1.3768	1.3768	2.0432	2.1101	2.0432	2.1101
O2	1.2260		2.2818	2.2818	2.4965	3.1987	2.4965	3.1987
N3	1.3768	2.2818		2.3258	1.0071	1.0070	3.2342	2.5573
N4	1.3768	2.2818	2.3258		3.2342	2.5573	1.0071	1.0070
H5	2.0432	2.4965	1.0071	3.2342		1.7360	4.0613	3.5585
H6	2.1101	3.1987	1.0070	2.5573	1.7360		3.5585	2.3759
H7	2.0432	2.4965	3.2342	1.0071	4.0613	3.5585		1.7360
H8	2.1101	3.1987	2.5573	1.0070	3.5585	2.3759	1.7360

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.135	C1	N3	H6	123.799
C1	N4	H7	117.135	C1	N4	H8	123.799
O2	C1	N3	122.372	O2	C1	N4	122.372
N3	C1	N4	115.256	H5	N3	H6	119.065
H7	N4	H8	119.065

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.815
2	O	-0.513
3	N	0.106
4	N	0.106
5	H	-0.102
6	H	-0.155
7	H	-0.102
8	H	-0.155

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	-4.387	4.387
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	-17.095	0.000
z	0.000	0.000	-24.927

Traceless
	x	y	z
x	-5.500	0.000	0.000
y	0.000	8.624	0.000
z	0.000	0.000	-3.124

Polar
3z²-r²	-6.249
x²-y²	-9.416
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	4.007	0.000	0.000
y	0.000	6.145	0.000
z	0.000	0.000	6.189

<r²> (average value of r²) Å²

<r²>	69.468
(<r²>)^1/2	8.335

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

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All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)