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

using model chemistry: M06-2X/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-245.094873
Energy at 298.15K-245.099297
HF Energy-245.094873
Nuclear repulsion energy123.637616
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/aug-cc-pVDZ
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' 3853 3853 110.78      
2 A' 3796 3796 84.59      
3 A' 3651 3651 72.83      
4 A' 1861 1861 606.21      
5 A' 1612 1612 165.48      
6 A' 1448 1448 128.24      
7 A' 1247 1247 202.87      
8 A' 1081 1081 24.31      
9 A' 982 982 36.24      
10 A' 595 595 36.41      
11 A' 491 491 6.79      
12 A" 796 796 24.16      
13 A" 579 579 44.28      
14 A" 472 472 82.78      
15 A" 69 69 213.35      

Unscaled Zero Point Vibrational Energy (zpe) 11265.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11265.4 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 M06-2X/aug-cc-pVDZ
ABC
0.38808 0.36230 0.18737

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.128 0.000
O2 -0.057 1.337 0.000
N3 1.137 -0.610 0.000
O4 -1.095 -0.672 0.000
H5 2.018 -0.126 0.000
H6 1.100 -1.616 0.000
H7 -1.857 -0.078 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21061.35601.35632.03422.06201.8688
O21.21062.28502.26152.53963.17202.2897
N31.35602.28502.23321.00571.00603.0415
O41.35632.26152.23323.16112.38980.9663
H52.03422.53961.00573.16111.75013.8760
H62.06203.17201.00602.38981.75013.3337
H71.86882.28973.04150.96633.87603.3337

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 118.178 C1 N3 H6 120.909
C1 O4 H7 105.916 O2 C1 N3 125.724
O2 C1 O4 123.429 N3 C1 O4 110.847
H5 N3 H6 120.913
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.799      
2 O -0.478      
3 N 0.108      
4 O -0.413      
5 H -0.076      
6 H -0.085      
7 H 0.146      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.812 -2.414 0.000 2.547
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.662 -2.416 0.000
y -2.416 -26.549 0.000
z 0.000 0.000 -24.419
Traceless
 xyz
x 9.823 -2.416 0.000
y -2.416 -6.509 0.000
z 0.000 0.000 -3.314
Polar
3z2-r2-6.628
x2-y210.888
xy-2.416
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.030 -0.324 0.000
y -0.324 5.049 0.000
z 0.000 0.000 3.236


<r2> (average value of r2) Å2
<r2> 64.540
(<r2>)1/2 8.034

Conformer 2 (C1)

Jump to S1C1
Energy calculated at M06-2X/aug-cc-pVDZ
 hartrees
Energy at 0K-245.094881
Energy at 298.15K-245.099498
HF Energy-245.094881
Nuclear repulsion energy123.638854
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/aug-cc-pVDZ
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 3850 3850 109.90      
2 A 3789 3789 85.18      
3 A 3644 3644 73.79      
4 A 1863 1863 607.70      
5 A 1612 1612 160.09      
6 A 1447 1447 127.80      
7 A 1252 1252 208.07      
8 A 1081 1081 22.35      
9 A 981 981 36.17      
10 A 794 794 25.50      
11 A 602 602 55.66      
12 A 597 597 35.70      
13 A 506 506 68.24      
14 A 491 491 6.94      
15 A 156 156 213.67      

Unscaled Zero Point Vibrational Energy (zpe) 11331.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11331.7 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 M06-2X/aug-cc-pVDZ
ABC
0.38801 0.36238 0.18738

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/aug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.039 0.122 -0.000
O2 -0.464 1.256 0.000
N3 1.269 -0.234 -0.004
O4 -0.837 -0.975 0.000
H5 1.961 0.496 0.012
H6 1.541 -1.202 0.013
H7 -1.744 -0.641 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21061.35561.35682.03442.06161.8680
O21.21062.28522.26162.54113.17202.2882
N31.35562.28522.23281.00571.00623.0403
O41.35682.26162.23283.16112.38880.9662
H52.03442.54111.00573.16111.74963.8753
H62.06163.17201.00622.38881.74963.3322
H71.86802.28823.04030.96623.87533.3322

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 118.236 C1 N3 H6 120.886
C1 O4 H7 105.824 O2 C1 N3 125.785
O2 C1 O4 123.405 N3 C1 O4 110.809
H5 N3 H6 120.833
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.799      
2 O -0.478      
3 N 0.108      
4 O -0.413      
5 H -0.076      
6 H -0.084      
7 H 0.145      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.518 -2.047 0.050 2.549
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.277 1.198 0.102
y 1.198 -26.942 -0.024
z 0.102 -0.024 -24.418
Traceless
 xyz
x 10.403 1.198 0.102
y 1.198 -7.095 -0.024
z 0.102 -0.024 -3.309
Polar
3z2-r2-6.617
x2-y211.665
xy1.198
xz0.102
yz-0.024


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.225 -0.270 -0.002
y -0.270 4.860 0.001
z -0.002 0.001 3.238


<r2> (average value of r2) Å2
<r2> 64.538
(<r2>)1/2 8.034