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

using model chemistry: TPSSh/6-31G*

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 TPSSh/6-31G*
 hartrees
Energy at 0K-245.129596
Energy at 298.15K 
HF Energy-245.129596
Nuclear repulsion energy122.943935
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 TPSSh/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' 3751 3598 56.83      
2 A' 3711 3560 58.95      
3 A' 3618 3471 47.59      
4 A' 1857 1782 465.27      
5 A' 1644 1577 117.74      
6 A' 1446 1388 133.82      
7 A' 1238 1188 200.86      
8 A' 1078 1035 40.54      
9 A' 956 917 40.11      
10 A' 569 546 35.74      
11 A' 473 454 7.44      
12 A" 763 732 31.79      
13 A" 601 577 64.39      
14 A" 482 462 70.82      
15 A" 255i 244i 275.47      

Unscaled Zero Point Vibrational Energy (zpe) 10965.6 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 10520.4 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 TPSSh/6-31G*
ABC
0.38127 0.36048 0.18529

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.131 0.000
O2 -0.072 1.349 0.000
N3 1.144 -0.602 0.000
O4 -1.091 -0.694 0.000
H5 2.027 -0.115 0.000
H6 1.125 -1.610 0.000
H7 -1.856 -0.088 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21921.35931.36812.04162.07371.8685
O21.21922.29882.28232.55893.19202.2901
N31.35932.29882.23771.00741.00863.0438
O41.36812.28232.23773.17112.39880.9751
H52.04162.55891.00743.17111.74553.8823
H62.07373.19201.00862.39881.74553.3471
H71.86852.29013.04380.97513.88233.3471

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 118.476 C1 N3 H6 121.564
C1 O4 H7 104.520 O2 C1 N3 126.042
O2 C1 O4 123.696 N3 C1 O4 110.261
H5 N3 H6 119.960
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.728      
2 O -0.506      
3 N -0.777      
4 O -0.599      
5 H 0.366      
6 H 0.364      
7 H 0.423      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.832 -2.484 0.000 2.620
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.203 -0.334 0.000
y -0.334 4.069 0.000
z 0.000 0.000 1.702


<r2> (average value of r2) Å2
<r2> 64.501
(<r2>)1/2 8.031

Conformer 2 (C1)

Jump to S1C1
Energy calculated at TPSSh/6-31G*
 hartrees
Energy at 0K-245.129782
Energy at 298.15K-245.134554
HF Energy-245.129782
Nuclear repulsion energy122.891160
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 TPSSh/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 3718 3567 47.84      
2 A 3715 3564 56.98      
3 A 3593 3447 36.92      
4 A 1859 1784 445.04      
5 A 1653 1586 102.36      
6 A 1444 1385 134.58      
7 A 1243 1193 168.36      
8 A 1091 1047 72.93      
9 A 957 918 39.20      
10 A 762 731 45.38      
11 A 592 568 89.40      
12 A 569 546 38.89      
13 A 493 473 28.31      
14 A 456 438 20.74      
15 A 357 343 290.53      

Unscaled Zero Point Vibrational Energy (zpe) 11250.2 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 10793.5 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 TPSSh/6-31G*
ABC
0.38098 0.35969 0.18536

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.041 0.125 -0.001
O2 -0.483 1.260 0.006
N3 1.279 -0.222 -0.055
O4 -0.825 -0.995 0.003
H5 1.943 0.510 0.146
H6 1.547 -1.171 0.168
H7 -1.739 -0.657 0.002

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21821.36551.36792.02622.05651.8698
O21.21822.30352.28172.54333.17132.2921
N31.36552.30352.24181.00931.01053.0493
O41.36792.28172.24183.15422.38390.9749
H52.02622.54331.00933.15421.72723.8653
H62.05653.17131.01052.38391.72723.3300
H71.86982.29213.04930.97493.86533.3300

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 116.314 C1 N3 H6 119.130
C1 O4 H7 104.649 O2 C1 N3 126.044
O2 C1 O4 123.733 N3 C1 O4 110.196
H5 N3 H6 117.548
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.715      
2 O -0.500      
3 N -0.764      
4 O -0.595      
5 H 0.362      
6 H 0.359      
7 H 0.424      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.263 -2.009 0.935 2.551
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.387 -0.220 0.010
y -0.220 3.911 -0.002
z 0.010 -0.002 1.743


<r2> (average value of r2) Å2
<r2> 64.545
(<r2>)1/2 8.034