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

using model chemistry: B2PLYP/6-31G

19 10 17 12 22

States and conformations

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

Conformer 1 (CS)

Jump to S1C2
Energy calculated at B2PLYP/6-31G
 hartrees
Energy at 0K-244.752502
Energy at 298.15K-244.757450
HF Energy-244.599629
Nuclear repulsion energy121.420994
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/6-31G
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' 3801 3801 61.42      
2 A' 3680 3680 49.70      
3 A' 3659 3659 72.78      
4 A' 1776 1776 444.05      
5 A' 1682 1682 75.19      
6 A' 1456 1456 157.44      
7 A' 1223 1223 169.63      
8 A' 1102 1102 60.91      
9 A' 922 922 69.52      
10 A' 566 566 32.61      
11 A' 485 485 9.71      
12 A" 742 742 119.92      
13 A" 597 597 125.92      
14 A" 530 530 341.70      
15 A" 493 493 69.08      

Unscaled Zero Point Vibrational Energy (zpe) 11357.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11357.5 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/6-31G
ABC
0.36732 0.35475 0.18046

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.133 0.000
O2 -0.198 1.363 0.000
N3 1.204 -0.498 0.000
O4 -1.032 -0.805 0.000
H5 2.043 0.055 0.000
H6 1.257 -1.501 0.000
H7 -1.889 -0.334 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.24521.35941.39492.04442.06211.9455
O21.24522.32952.32272.59463.21252.3953
N31.35942.32952.25711.00451.00523.0969
O41.39492.32272.25713.19302.39250.9775
H52.04442.59461.00453.19301.74363.9507
H62.06213.21251.00522.39251.74363.3551
H71.94552.39533.09690.97753.95073.3551

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 118.969 C1 N3 H6 120.672
C1 O4 H7 108.914 O2 C1 N3 126.804
O2 C1 O4 123.134 N3 C1 O4 110.062
H5 N3 H6 120.359
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.674      
2 O -0.447      
3 N -0.739      
4 O -0.601      
5 H 0.354      
6 H 0.357      
7 H 0.403      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.121 -2.172 0.000 2.444
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.449 -1.447 0.000
y -1.447 -27.611 0.000
z 0.000 0.000 -24.034
Traceless
 xyz
x 11.373 -1.447 0.000
y -1.447 -8.369 0.000
z 0.000 0.000 -3.004
Polar
3z2-r2-6.009
x2-y213.161
xy-1.447
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.131 -0.338 0.000
y -0.338 4.063 0.000
z 0.000 0.000 1.312


<r2> (average value of r2) Å2
<r2> 66.313
(<r2>)1/2 8.143

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B2PLYP/6-31G
 hartrees
Energy at 0K-244.752498
Energy at 298.15K-244.757444
HF Energy-244.599605
Nuclear repulsion energy121.406641
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/6-31G
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 3801 3801 61.31      
2 A 3681 3681 49.67      
3 A 3659 3659 72.72      
4 A 1778 1778 444.49      
5 A 1682 1682 74.78      
6 A 1455 1455 156.69      
7 A 1223 1223 169.18      
8 A 1102 1102 60.24      
9 A 920 920 71.59      
10 A 741 741 120.60      
11 A 596 596 127.82      
12 A 566 566 32.40      
13 A 533 533 331.12      
14 A 491 491 76.89      
15 A 485 485 9.74      

Unscaled Zero Point Vibrational Energy (zpe) 11355.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11355.8 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/6-31G
ABC
0.36712 0.35474 0.18041

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.026 0.131 -0.000
O2 -0.462 1.298 0.000
N3 1.278 -0.251 -0.000
O4 -0.854 -0.992 0.000
H5 1.993 0.454 0.001
H6 1.527 -1.225 -0.000
H7 -1.786 -0.698 -0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.24491.35901.39622.04472.06201.9462
O21.24492.32952.32342.59593.21242.3954
N31.35902.32952.25731.00461.00523.0968
O41.39622.32342.25733.19382.39230.9774
H52.04472.59591.00463.19381.74303.9513
H62.06203.21241.00522.39231.74303.3548
H71.94622.39543.09680.97743.95133.3548

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 119.024 C1 N3 H6 120.694
C1 O4 H7 108.878 O2 C1 N3 126.865
O2 C1 O4 123.112 N3 C1 O4 110.023
H5 N3 H6 120.282
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.674      
2 O -0.447      
3 N -0.739      
4 O -0.601      
5 H 0.354      
6 H 0.357      
7 H 0.403      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.533 -1.904 0.000 2.445
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.396 1.190 0.003
y 1.190 -27.664 0.001
z 0.003 0.001 -24.034
Traceless
 xyz
x 11.453 1.190 0.003
y 1.190 -8.449 0.001
z 0.003 0.001 -3.004
Polar
3z2-r2-6.008
x2-y213.268
xy1.190
xz0.003
yz0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.259 -0.298 0.000
y -0.298 3.936 0.000
z 0.000 0.000 1.312


<r2> (average value of r2) Å2
<r2> 66.327
(<r2>)1/2 8.144