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All results from a given calculation for NH2COOH (Carbamic acid)

using model chemistry: B2PLYP/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no CS 1A'
1 2 yes C1 1A

Conformer 1 (CS)

Jump to S1C2
Energy calculated at B2PLYP/cc-pVTZ
 hartrees
Energy at 0K-245.072922
Energy at 298.15K 
HF Energy-244.801097
Nuclear repulsion energy123.661721
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 B2PLYP/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 3811 3656 89.09      
2 A' 3790 3637 69.12      
3 A' 3651 3502 59.26      
4 A' 1835 1760 499.74      
5 A' 1624 1558 113.04      
6 A' 1438 1379 129.82      
7 A' 1236 1185 195.92      
8 A' 1082 1038 46.10      
9 A' 957 918 44.58      
10 A' 586 562 32.90      
11 A' 490 470 6.50      
12 A" 787 755 23.26      
13 A" 592 568 53.76      
14 A" 482 462 64.05      
15 A" 205i 197i 211.59      

Unscaled Zero Point Vibrational Energy (zpe) 11076.7 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 10627.0 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 B2PLYP/cc-pVTZ
ABC
0.38653 0.36350 0.18733

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.131 0.000
O2 -0.073 1.339 0.000
N3 1.142 -0.596 0.000
O4 -1.087 -0.689 0.000
H5 2.015 -0.108 0.000
H6 1.119 -1.597 0.000
H7 -1.849 -0.098 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21021.35391.36102.02932.05791.8631
O21.21022.28512.26662.54073.16822.2840
N31.35392.28512.23071.00031.00073.0324
O41.36102.26662.23073.15572.38470.9646
H52.02932.54071.00033.15571.73793.8642
H62.05793.16821.00072.38471.73793.3245
H71.86312.28403.03240.96463.86423.3245

picture of Carbamic acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 118.304 C1 N3 H6 121.124
C1 O4 H7 105.195 O2 C1 N3 125.953
O2 C1 O4 123.549 N3 C1 O4 110.498
H5 N3 H6 120.572
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.291      
2 O -0.345      
3 N -0.259      
4 O -0.291      
5 H 0.186      
6 H 0.183      
7 H 0.235      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.853 -2.330 0.000 2.481
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.542 -2.303 0.000
y -2.303 -26.168 0.000
z 0.000 0.000 -23.954
Traceless
 xyz
x 9.519 -2.303 0.000
y -2.303 -6.420 0.000
z 0.000 0.000 -3.099
Polar
3z2-r2-6.198
x2-y210.626
xy-2.303
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.616 -0.308 0.000
y -0.308 4.523 0.000
z 0.000 0.000 2.520


<r2> (average value of r2) Å2
<r2> 64.317
(<r2>)1/2 8.020

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B2PLYP/cc-pVTZ
 hartrees
Energy at 0K-245.073002
Energy at 298.15K-245.077762
HF Energy-244.801072
Nuclear repulsion energy123.614406
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 B2PLYP/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A 3812 3657 88.99      
2 A 3768 3615 61.41      
3 A 3636 3488 51.06      
4 A 1836 1762 483.88      
5 A 1629 1563 102.97      
6 A 1436 1377 131.56      
7 A 1238 1188 173.38      
8 A 1090 1046 68.42      
9 A 957 918 43.46      
10 A 786 754 29.79      
11 A 590 566 50.57      
12 A 580 556 53.52      
13 A 498 478 23.61      
14 A 470 451 30.44      
15 A 291 279 234.41      

Unscaled Zero Point Vibrational Energy (zpe) 11309.0 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 10849.8 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 B2PLYP/cc-pVTZ
ABC
0.38646 0.36270 0.18734

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.038 0.125 -0.002
O2 -0.461 1.258 0.006
N3 1.270 -0.238 -0.045
O4 -0.838 -0.976 0.002
H5 1.945 0.484 0.119
H6 1.524 -1.189 0.141
H7 -1.741 -0.636 0.006

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20941.35861.36092.01922.04671.8652
O21.20942.28842.26582.52983.15412.2867
N31.35862.28842.23431.00171.00213.0379
O41.36092.26582.23433.14502.37610.9645
H52.01922.52981.00173.14501.72533.8542
H62.04673.15411.00212.37611.72533.3144
H71.86522.28673.03790.96453.85423.3144

picture of Carbamic acid state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 116.818 C1 N3 H6 119.458
C1 O4 H7 105.391 O2 C1 N3 125.933
O2 C1 O4 123.558 N3 C1 O4 110.494
H5 N3 H6 118.859
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.292      
2 O -0.342      
3 N -0.260      
4 O -0.290      
5 H 0.184      
6 H 0.180      
7 H 0.234      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.377 -1.935 0.514 2.430
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.421 1.126 1.024
y 1.126 -26.582 -0.278
z 1.024 -0.278 -23.886
Traceless
 xyz
x 9.813 1.126 1.024
y 1.126 -6.929 -0.278
z 1.024 -0.278 -2.885
Polar
3z2-r2-5.769
x2-y211.161
xy1.126
xz1.024
yz-0.278


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.785 -0.222 0.003
y -0.222 4.377 0.004
z 0.003 0.004 2.538


<r2> (average value of r2) Å2
<r2> 64.352
(<r2>)1/2 8.022