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

using model chemistry: M06-2X/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 M06-2X/6-31G*
 hartrees
Energy at 0K-245.032925
Energy at 298.15K 
HF Energy-245.032925
Nuclear repulsion energy123.708089
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/6-31G*
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' 3810 3608 97.87      
2 A' 3796 3595 81.11      
3 A' 3664 3470 73.99      
4 A' 1915 1814 540.32      
5 A' 1645 1558 184.06      
6 A' 1481 1402 132.33      
7 A' 1260 1193 214.91      
8 A' 1095 1037 26.50      
9 A' 996 943 29.09      
10 A' 597 565 40.28      
11 A' 493 466 7.17      
12 A" 792 750 41.46      
13 A" 588 557 69.08      
14 A" 475 450 75.19      
15 A" 236i 224i 293.46      

Unscaled Zero Point Vibrational Energy (zpe) 11185.1 cm-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 10592.3 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/6-31G*
ABC
0.38836 0.36315 0.18767

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.129 0.000
O2 -0.058 1.338 0.000
N3 1.135 -0.612 0.000
O4 -1.093 -0.672 0.000
H5 2.018 -0.131 0.000
H6 1.101 -1.617 0.000
H7 -1.853 -0.070 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20981.35501.35512.03482.06471.8636
O21.20982.28522.26052.54323.17432.2807
N31.35502.28522.22801.00591.00643.0362
O41.35512.26052.22803.15752.38850.9702
H52.03482.54321.00593.15751.74673.8715
H62.06473.17431.00642.38851.74673.3348
H71.86362.28073.03620.97023.87153.3348

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 118.306 C1 N3 H6 121.234
C1 O4 H7 105.337 O2 C1 N3 125.908
O2 C1 O4 123.501 N3 C1 O4 110.591
H5 N3 H6 120.461
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.747      
2 O -0.514      
3 N -0.804      
4 O -0.624      
5 H 0.377      
6 H 0.376      
7 H 0.442      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.756 -2.272 0.000 2.394
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.885 -2.537 0.000
y -2.537 -25.640 0.000
z 0.000 0.000 -23.647
Traceless
 xyz
x 9.759 -2.537 0.000
y -2.537 -6.374 0.000
z 0.000 0.000 -3.384
Polar
3z2-r2-6.768
x2-y210.755
xy-2.537
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.953 -0.320 0.000
y -0.320 3.939 0.000
z 0.000 0.000 1.687


<r2> (average value of r2) Å2
<r2> 63.953
(<r2>)1/2 7.997

Conformer 2 (C1)

Jump to S1C1
Energy calculated at M06-2X/6-31G*
 hartrees
Energy at 0K-245.033025
Energy at 298.15K-245.037803
HF Energy-245.033025
Nuclear repulsion energy123.667685
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/6-31G*
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 3805 3604 97.46      
2 A 3777 3577 72.23      
3 A 3649 3456 63.92      
4 A 1917 1816 523.21      
5 A 1649 1562 163.79      
6 A 1479 1400 138.44      
7 A 1266 1199 199.26      
8 A 1104 1046 43.61      
9 A 997 944 28.22      
10 A 791 749 53.80      
11 A 603 571 61.66      
12 A 591 560 70.36      
13 A 506 479 34.25      
14 A 476 451 23.38      
15 A 299 283 305.33      

Unscaled Zero Point Vibrational Energy (zpe) 11455.3 cm-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 10848.1 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 M06-2X/6-31G*
ABC
0.38842 0.36230 0.18771

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.041 0.123 -0.002
O2 -0.476 1.251 0.006
N3 1.273 -0.224 -0.046
O4 -0.826 -0.982 0.002
H5 1.942 0.510 0.120
H6 1.542 -1.177 0.145
H7 -1.738 -0.650 0.004

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20901.35971.35472.02382.05291.8643
O21.20902.28852.25932.53103.15942.2810
N31.35972.28852.23201.00721.00783.0411
O41.35472.25932.23203.14632.38000.9702
H52.02382.53101.00723.14631.73413.8596
H62.05293.15941.00782.38001.73413.3244
H71.86432.28103.04110.97023.85963.3244

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 116.742 C1 N3 H6 119.507
C1 O4 H7 105.420 O2 C1 N3 125.874
O2 C1 O4 123.487 N3 C1 O4 110.624
H5 N3 H6 118.765
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.737      
2 O -0.510      
3 N -0.795      
4 O -0.621      
5 H 0.374      
6 H 0.372      
7 H 0.442      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.303 -1.869 0.616 2.360
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.738 1.244 1.196
y 1.244 -26.142 -0.302
z 1.196 -0.302 -23.576
Traceless
 xyz
x 10.121 1.244 1.196
y 1.244 -6.985 -0.302
z 1.196 -0.302 -3.136
Polar
3z2-r2-6.272
x2-y211.404
xy1.244
xz1.196
yz-0.302


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.143 -0.243 0.005
y -0.243 3.767 -0.001
z 0.005 -0.001 1.713


<r2> (average value of r2) Å2
<r2> 63.990
(<r2>)1/2 7.999