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

using model chemistry: HF/6-31G(2df,p)

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 HF/6-31G(2df,p)
 hartrees
Energy at 0K-243.854137
Energy at 298.15K 
HF Energy-243.854137
Nuclear repulsion energy125.599413
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 HF/6-31G(2df,p)
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' 4153 3761 127.21      
2 A' 4009 3630 84.19      
3 A' 3866 3501 69.52      
4 A' 1999 1810 639.40      
5 A' 1763 1596 152.69      
6 A' 1569 1421 164.13      
7 A' 1354 1226 215.01      
8 A' 1178 1067 48.58      
9 A' 1059 959 19.01      
10 A' 647 586 46.93      
11 A' 533 482 6.23      
12 A" 895 810 62.24      
13 A" 628 568 62.76      
14 A" 540 489 67.59      
15 A" 172i 156i 252.08      

Unscaled Zero Point Vibrational Energy (zpe) 12009.9 cm-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 10875.0 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 HF/6-31G(2df,p)
ABC
0.40340 0.37047 0.19312

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.127 0.000
O2 -0.023 1.314 0.000
N3 1.109 -0.633 0.000
O4 -1.098 -0.626 0.000
H5 1.988 -0.179 0.000
H6 1.052 -1.620 0.000
H7 -1.837 -0.040 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.18781.34401.33072.01172.03891.8450
O21.18782.25222.21772.50553.12492.2639
N31.34402.25222.20660.98910.98893.0055
O41.33072.21772.20663.11792.36820.9438
H52.01172.50550.98913.11791.71793.8282
H62.03893.12490.98892.36821.71793.2932
H71.84502.26393.00550.94383.82823.2932

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 118.341 C1 N3 H6 121.089
C1 O4 H7 107.190 O2 C1 N3 125.517
O2 C1 O4 123.316 N3 C1 O4 111.167
H5 N3 H6 120.570
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.688      
2 O -0.511      
3 N -0.652      
4 O -0.510      
5 H 0.316      
6 H 0.315      
7 H 0.354      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.590 -2.485 0.000 2.554
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.128 -2.600 0.000
y -2.600 -25.710 0.000
z 0.000 0.000 -23.335
Traceless
 xyz
x 9.395 -2.600 0.000
y -2.600 -6.479 0.000
z 0.000 0.000 -2.916
Polar
3z2-r2-5.832
x2-y210.583
xy-2.600
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.796 -0.250 0.000
y -0.250 3.792 0.000
z 0.000 0.000 2.131


<r2> (average value of r2) Å2
<r2> 62.554
(<r2>)1/2 7.909

Conformer 2 (C1)

Jump to S1C1
Energy calculated at HF/6-31G(2df,p)
 hartrees
Energy at 0K-243.854173
Energy at 298.15K-243.859024
HF Energy-243.854173
Nuclear repulsion energy125.574936
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 HF/6-31G(2df,p)
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 4153 3760 127.17      
2 A 3996 3619 78.74      
3 A 3858 3493 64.51      
4 A 2001 1812 629.19      
5 A 1765 1599 145.48      
6 A 1568 1420 164.83      
7 A 1356 1228 204.03      
8 A 1184 1072 58.46      
9 A 1059 959 18.57      
10 A 895 810 67.79      
11 A 649 587 50.66      
12 A 620 562 71.45      
13 A 545 493 39.96      
14 A 524 475 22.12      
15 A 213 193 261.42      

Unscaled Zero Point Vibrational Energy (zpe) 12192.6 cm-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 11040.4 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 HF/6-31G(2df,p)
ABC
0.40339 0.37003 0.19313

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.042 0.120 -0.002
O2 -0.451 1.234 0.005
N3 1.257 -0.237 -0.033
O4 -0.833 -0.949 0.002
H5 1.930 0.479 0.086
H6 1.517 -1.182 0.104
H7 -1.724 -0.638 0.005

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.18741.34671.33042.00622.03331.8452
O21.18742.25402.21722.49913.11752.2643
N31.34672.25402.20860.98980.98973.0080
O41.33042.21722.20863.11202.36400.9439
H52.00622.49910.98983.11201.71143.8221
H62.03333.11750.98972.36401.71143.2881
H71.84522.26433.00800.94393.82213.2881

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 117.512 C1 N3 H6 120.205
C1 O4 H7 107.233 O2 C1 N3 125.491
O2 C1 O4 123.333 N3 C1 O4 111.170
H5 N3 H6 119.660
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.685      
2 O -0.508      
3 N -0.651      
4 O -0.509      
5 H 0.315      
6 H 0.314      
7 H 0.354      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.301 -2.130 0.412 2.530
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.804 1.252 0.802
y 1.252 -26.211 -0.223
z 0.802 -0.223 -23.297
Traceless
 xyz
x 9.950 1.252 0.802
y 1.252 -7.161 -0.223
z 0.802 -0.223 -2.789
Polar
3z2-r2-5.578
x2-y211.407
xy1.252
xz0.802
yz-0.223


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.947 -0.193 0.007
y -0.193 3.645 -0.001
z 0.007 -0.001 2.138


<r2> (average value of r2) Å2
<r2> 62.574
(<r2>)1/2 7.910