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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-245.141224
Energy at 298.15K 
HF Energy-245.141224
Nuclear repulsion energy123.027030
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' 3776 3620 74.55      
2 A' 3775 3619 48.63      
3 A' 3630 3480 47.72      
4 A' 1854 1777 461.46      
5 A' 1626 1559 128.47      
6 A' 1441 1382 131.13      
7 A' 1227 1177 197.39      
8 A' 1072 1027 37.58      
9 A' 955 916 40.34      
10 A' 569 546 36.07      
11 A' 473 453 7.39      
12 A" 762 731 30.91      
13 A" 596 572 62.43      
14 A" 479 459 69.53      
15 A" 216i 207i 259.45      

Unscaled Zero Point Vibrational Energy (zpe) 11009.4 cm-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 10554.7 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
0.38165 0.36088 0.18549

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 0.130 0.000
O2 -0.071 1.348 0.000
N3 1.144 -0.602 0.000
O4 -1.092 -0.692 0.000
H5 2.023 -0.113 0.000
H6 1.123 -1.609 0.000
H7 -1.852 -0.088 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21941.35871.36712.03732.07021.8647
O21.21942.29782.28132.55313.18852.2874
N31.35872.29782.23761.00561.00663.0398
O41.36712.28132.23763.16772.39660.9713
H52.03732.55311.00563.16771.74543.8746
H62.07023.18851.00662.39661.74543.3410
H71.86472.28743.03980.97133.87463.3410

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 118.251 C1 N3 H6 121.432
C1 O4 H7 104.492 O2 C1 N3 125.982
O2 C1 O4 123.667 N3 C1 O4 110.350
H5 N3 H6 120.317
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 0.725      
2 O -0.508      
3 N -0.647      
4 O -0.519      
5 H 0.306      
6 H 0.303      
7 H 0.341      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.796 -2.241 0.000 2.378
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 4.238 -0.333 0.000
y -0.333 4.097 0.000
z 0.000 0.000 1.731


<r2> (average value of r2) Å2
<r2> 64.419
(<r2>)1/2 8.026

Conformer 2 (C1)

Jump to S1C1
Energy calculated at TPSSh/6-31G**
 hartrees
Energy at 0K-245.141326
Energy at 298.15K-245.146041
HF Energy-245.141326
Nuclear repulsion energy122.983489
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 3779 3623 63.80      
2 A 3749 3594 50.59      
3 A 3611 3461 39.59      
4 A 1855 1778 445.82      
5 A 1631 1563 115.73      
6 A 1439 1380 133.51      
7 A 1231 1180 173.83      
8 A 1081 1036 61.20      
9 A 956 917 39.36      
10 A 762 730 40.50      
11 A 590 566 82.56      
12 A 569 545 38.44      
13 A 491 470 32.20      
14 A 458 439 22.41      
15 A 300 288 273.07      

Unscaled Zero Point Vibrational Energy (zpe) 11249.7 cm-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 10785.1 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 TPSSh/6-31G**
ABC
0.38151 0.36017 0.18553

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 -0.040 0.124 -0.001
O2 -0.479 1.261 0.006
N3 1.277 -0.225 -0.048
O4 -0.828 -0.992 0.003
H5 1.945 0.508 0.126
H6 1.546 -1.177 0.148
H7 -1.738 -0.651 0.003

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21871.36351.36682.02542.05701.8664
O21.21872.30132.28052.54043.17262.2897
N31.36352.30132.24121.00721.00823.0450
O41.36682.28052.24123.15522.38590.9712
H52.02542.54041.00723.15521.73193.8624
H62.05703.17261.00822.38591.73193.3286
H71.86642.28973.04500.97123.86243.3286

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 116.568 C1 N3 H6 119.539
C1 O4 H7 104.658 O2 C1 N3 125.957
O2 C1 O4 123.681 N3 C1 O4 110.340
H5 N3 H6 118.491
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 0.716      
2 O -0.504      
3 N -0.640      
4 O -0.516      
5 H 0.303      
6 H 0.300      
7 H 0.341      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.308 -1.838 0.618 2.339
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 4.420 -0.221 0.012
y -0.221 3.935 -0.003
z 0.012 -0.003 1.763


<r2> (average value of r2) Å2
<r2> 64.454
(<r2>)1/2 8.028