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

using model chemistry: wB97X-D/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
1 2 no C1 1A

Conformer 1 (CS)

Jump to S1C2
Energy calculated at wB97X-D/3-21G*
 hartrees
Energy at 0K-243.705822
Energy at 298.15K-243.710835
HF Energy-243.705822
Nuclear repulsion energy122.392754
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 wB97X-D/3-21G*
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' 3767 3570 65.40      
2 A' 3667 3476 41.65      
3 A' 3638 3448 69.08      
4 A' 1852 1755 388.21      
5 A' 1679 1591 114.76      
6 A' 1483 1406 124.57      
7 A' 1228 1164 195.19      
8 A' 1099 1042 65.03      
9 A' 948 899 53.82      
10 A' 581 551 35.89      
11 A' 490 465 10.03      
12 A" 798 756 151.69      
13 A" 602 571 102.81      
14 A" 557 528 306.05      
15 A" 496 470 77.32      

Unscaled Zero Point Vibrational Energy (zpe) 11442.6 cm-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 10845.3 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 wB97X-D/3-21G*
ABC
0.37534 0.35977 0.18369

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.136 0.000
O2 -0.114 1.356 0.000
N3 1.165 -0.569 0.000
O4 -1.066 -0.728 0.000
H5 2.034 -0.060 0.000
H6 1.159 -1.576 0.000
H7 -1.909 -0.225 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.22511.36141.37232.04352.06761.9432
O21.22512.31042.29112.57233.19622.3926
N31.36142.31042.23691.00701.00743.0933
O41.37232.29112.23693.17142.38170.9814
H52.04352.57231.00703.17141.75023.9468
H62.06763.19621.00742.38171.75023.3527
H71.94322.39263.09330.98143.94683.3527

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 118.497 C1 N3 H6 120.849
C1 O4 H7 110.191 O2 C1 N3 126.488
O2 C1 O4 123.692 N3 C1 O4 109.820
H5 N3 H6 120.654
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.871      
2 O -0.537      
3 N -0.818      
4 O -0.608      
5 H 0.349      
6 H 0.352      
7 H 0.389      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.969 -2.100 0.000 2.312
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.996 -1.528 0.000
y -1.528 -26.306 0.000
z 0.000 0.000 -23.153
Traceless
 xyz
x 10.733 -1.528 0.000
y -1.528 -7.731 0.000
z 0.000 0.000 -3.002
Polar
3z2-r2-6.004
x2-y212.310
xy-1.528
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.649 -0.298 0.000
y -0.298 3.439 0.000
z 0.000 0.000 0.984


<r2> (average value of r2) Å2
<r2> 64.879
(<r2>)1/2 8.055

Conformer 2 (C1)

Jump to S1C1
Energy calculated at wB97X-D/3-21G*
 hartrees
Energy at 0K-243.705812
Energy at 298.15K-243.710828
HF Energy-243.705812
Nuclear repulsion energy122.386633
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 wB97X-D/3-21G*
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 3770 3573 65.49      
2 A 3666 3474 39.89      
3 A 3641 3451 71.09      
4 A 1853 1756 388.71      
5 A 1683 1596 111.23      
6 A 1484 1406 126.51      
7 A 1231 1166 193.01      
8 A 1102 1045 67.98      
9 A 948 899 53.81      
10 A 800 758 151.91      
11 A 601 570 53.23      
12 A 582 552 35.02      
13 A 559 530 386.59      
14 A 495 469 45.66      
15 A 492 467 11.06      

Unscaled Zero Point Vibrational Energy (zpe) 11453.2 cm-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 10855.3 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 wB97X-D/3-21G*
ABC
0.37541 0.35962 0.18367

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.037 0.131 -0.005
O2 -0.470 1.277 0.004
N3 1.275 -0.238 -0.020
O4 -0.835 -0.985 0.002
H5 1.979 0.480 0.053
H6 1.541 -1.207 0.066
H7 -1.781 -0.725 0.001

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.22491.36281.37202.04612.07041.9432
O21.22492.31112.29062.57563.19692.3924
N31.36282.31112.23831.00811.00863.0948
O41.37202.29062.23833.17252.38770.9814
H52.04612.57561.00813.17251.74303.9485
H62.07043.19691.00862.38771.74303.3583
H71.94322.39243.09480.98143.94853.3583

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 118.550 C1 N3 H6 120.912
C1 O4 H7 110.208 O2 C1 N3 126.458
O2 C1 O4 123.684 N3 C1 O4 109.858
H5 N3 H6 119.595
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.871      
2 O -0.537      
3 N -0.818      
4 O -0.608      
5 H 0.349      
6 H 0.352      
7 H 0.389      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.451 -1.799 0.001 2.311
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.998 1.525 0.018
y 1.525 -26.308 0.004
z 0.018 0.004 -23.153
Traceless
 xyz
x 10.733 1.525 0.018
y 1.525 -7.733 0.004
z 0.018 0.004 -3.000
Polar
3z2-r2-6.000
x2-y212.311
xy1.525
xz0.018
yz0.004


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.779 -0.211 0.001
y -0.211 3.313 0.000
z 0.001 0.000 0.983


<r2> (average value of r2) Å2
<r2> 64.885
(<r2>)1/2 8.055