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

using model chemistry: M06-2X/6-311G**

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 M06-2X/6-311G**
 hartrees
Energy at 0K-245.119501
Energy at 298.15K 
HF Energy-245.119501
Nuclear repulsion energy124.027947
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 M06-2X/6-311G**
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' 3883 3883 106.81      
2 A' 3811 3811 86.00      
3 A' 3672 3672 73.20      
4 A' 1898 1898 579.74      
5 A' 1623 1623 180.46      
6 A' 1457 1457 135.20      
7 A' 1253 1253 221.57      
8 A' 1089 1089 29.93      
9 A' 987 987 35.58      
10 A' 604 604 39.15      
11 A' 496 496 5.75      
12 A" 803 803 35.15      
13 A" 583 583 55.78      
14 A" 465 465 80.34      
15 A" 135i 135i 250.63      

Unscaled Zero Point Vibrational Energy (zpe) 11244.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11244.6 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 M06-2X/6-311G**
ABC
0.39085 0.36423 0.18853

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.131 0.000
O2 -0.064 1.332 0.000
N3 1.136 -0.605 0.000
O4 -1.088 -0.674 0.000
H5 2.016 -0.123 0.000
H6 1.101 -1.609 0.000
H7 -1.851 -0.085 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20301.35411.35382.03222.05881.8633
O21.20302.27962.25282.53913.16342.2805
N31.35412.27962.22551.00341.00373.0319
O41.35382.25282.22553.15292.38020.9636
H52.03222.53911.00343.15291.74463.8671
H62.05883.16341.00372.38021.74463.3216
H71.86332.28053.03190.96363.86713.3216

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 118.323 C1 N3 H6 120.946
C1 O4 H7 105.803 O2 C1 N3 126.018
O2 C1 O4 123.445 N3 C1 O4 110.538
H5 N3 H6 120.731
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.534      
2 O -0.418      
3 N -0.538      
4 O -0.394      
5 H 0.268      
6 H 0.265      
7 H 0.284      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.780 -2.287 0.000 2.416
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.253 -2.447 0.000
y -2.447 -26.072 0.000
z 0.000 0.000 -23.757
Traceless
 xyz
x 9.661 -2.447 0.000
y -2.447 -6.567 0.000
z 0.000 0.000 -3.094
Polar
3z2-r2-6.188
x2-y210.819
xy-2.447
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.102 -0.319 0.000
y -0.319 4.056 0.000
z 0.000 0.000 2.028


<r2> (average value of r2) Å2
<r2> 63.914
(<r2>)1/2 7.995

Conformer 2 (C1)

Jump to S1C1
Energy calculated at M06-2X/6-311G**
 hartrees
Energy at 0K-245.119529
Energy at 298.15K-245.124171
HF Energy-245.119529
Nuclear repulsion energy124.019471
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 M06-2X/6-311G**
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 3885 3885 106.07      
2 A 3798 3798 80.80      
3 A 3662 3662 68.39      
4 A 1899 1899 570.10      
5 A 1624 1624 171.44      
6 A 1457 1457 136.37      
7 A 1258 1258 215.55      
8 A 1093 1093 37.83      
9 A 989 989 34.28      
10 A 802 802 40.48      
11 A 607 607 41.24      
12 A 583 583 62.37      
13 A 499 499 21.67      
14 A 473 473 56.59      
15 A 187 187 257.36      

Unscaled Zero Point Vibrational Energy (zpe) 11407.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11407.9 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 M06-2X/6-311G**
ABC
0.39088 0.36395 0.18859

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.041 0.124 -0.001
O2 -0.468 1.249 0.004
N3 1.269 -0.230 -0.032
O4 -0.830 -0.974 0.002
H5 1.948 0.500 0.085
H6 1.535 -1.189 0.101
H7 -1.736 -0.646 0.004

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20271.35651.35302.02582.05401.8626
O21.20272.28072.25232.53053.15652.2804
N31.35652.28072.22721.00421.00443.0338
O41.35302.25232.22723.14652.37750.9636
H52.02582.53051.00423.14651.73873.8596
H62.05403.15651.00442.37751.73873.3178
H71.86262.28043.03380.96363.85963.3178

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 117.441 C1 N3 H6 120.177
C1 O4 H7 105.812 O2 C1 N3 125.933
O2 C1 O4 123.490 N3 C1 O4 110.569
H5 N3 H6 119.912
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.528      
2 O -0.417      
3 N -0.531      
4 O -0.392      
5 H 0.265      
6 H 0.262      
7 H 0.284      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.376 -1.917 0.402 2.393
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.986 1.190 0.789
y 1.190 -26.505 -0.210
z 0.789 -0.210 -23.722
Traceless
 xyz
x 10.128 1.190 0.789
y 1.190 -7.151 -0.210
z 0.789 -0.210 -2.977
Polar
3z2-r2-5.953
x2-y211.519
xy1.190
xz0.789
yz-0.210


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.284 -0.240 0.006
y -0.240 3.890 0.000
z 0.006 0.000 2.039


<r2> (average value of r2) Å2
<r2> 63.919
(<r2>)1/2 7.995