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

using model chemistry: B2PLYP/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 B2PLYP/3-21G*
 hartrees
Energy at 0K-243.478950
Energy at 298.15K-243.483857
HF Energy-243.330224
Nuclear repulsion energy121.619519
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 B2PLYP/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' 3728 3728 55.39      
2 A' 3596 3596 49.50      
3 A' 3562 3562 39.28      
4 A' 1804 1804 347.03      
5 A' 1682 1682 81.59      
6 A' 1453 1453 110.45      
7 A' 1219 1219 180.31      
8 A' 1083 1083 77.66      
9 A' 911 911 62.77      
10 A' 568 568 32.36      
11 A' 482 482 8.72      
12 A" 769 769 104.25      
13 A" 597 597 84.04      
14 A" 489 489 407.51      
15 A" 476 476 2.01      

Unscaled Zero Point Vibrational Energy (zpe) 11208.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11208.7 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 B2PLYP/3-21G*
ABC
0.36888 0.35646 0.18128

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.144 0.000
O2 -0.208 1.359 0.000
N3 1.202 -0.495 0.000
O4 -1.020 -0.813 0.000
H5 2.049 0.051 0.000
H6 1.241 -1.502 0.000
H7 -1.877 -0.316 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.23331.36061.39872.05102.06171.9323
O21.23332.32902.31952.60873.20792.3646
N31.36062.32902.24421.00791.00863.0835
O41.39872.31952.24423.18832.36390.9908
H52.05102.60871.00793.18831.75093.9428
H62.06173.20791.00862.36391.75093.3363
H71.93232.36463.08350.99083.94283.3363

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 119.236 C1 N3 H6 120.243
C1 O4 H7 106.680 O2 C1 N3 127.694
O2 C1 O4 123.466 N3 C1 O4 108.839
H5 N3 H6 120.521
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.855      
2 O -0.519      
3 N -0.785      
4 O -0.592      
5 H 0.332      
6 H 0.336      
7 H 0.373      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.048 -1.942 0.000 2.207
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.462 -1.353 0.000
y -1.353 -26.434 0.000
z 0.000 0.000 -23.296
Traceless
 xyz
x 10.403 -1.353 0.000
y -1.353 -7.554 0.000
z 0.000 0.000 -2.848
Polar
3z2-r2-5.697
x2-y211.971
xy-1.353
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.839 -0.302 0.000
y -0.302 3.569 0.000
z 0.000 0.000 0.978


<r2> (average value of r2) Å2
<r2> 65.672
(<r2>)1/2 8.104

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B2PLYP/3-21G*
 hartrees
Energy at 0K-243.478951
Energy at 298.15K-243.483857
HF Energy-243.330227
Nuclear repulsion energy121.612055
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 B2PLYP/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 3728 3728 55.34      
2 A 3596 3596 49.37      
3 A 3563 3563 39.43      
4 A 1806 1806 347.05      
5 A 1682 1682 81.79      
6 A 1452 1452 109.95      
7 A 1219 1219 179.97      
8 A 1083 1083 77.50      
9 A 909 909 63.83      
10 A 768 768 104.28      
11 A 597 597 82.52      
12 A 568 568 32.25      
13 A 491 491 410.99      
14 A 481 481 8.70      
15 A 476 476 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 11209.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11209.6 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 B2PLYP/3-21G*
ABC
0.36876 0.35646 0.18125

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.033 0.140 -0.000
O2 0.516 1.275 0.000
N3 -1.283 -0.204 -0.000
O4 0.805 -1.027 0.000
H5 -1.982 0.522 0.001
H6 -1.555 -1.175 0.001
H7 1.753 -0.741 -0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.23301.36051.39952.05112.06171.9331
O21.23302.32892.31982.60923.20772.3652
N31.36052.32892.24461.00791.00853.0838
O41.39952.31982.24463.18892.36410.9907
H52.05112.60921.00793.18891.75063.9436
H62.06173.20771.00852.36411.75063.3364
H71.93312.36523.08380.99073.94363.3364

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 119.257 C1 N3 H6 120.258
C1 O4 H7 106.699 O2 C1 N3 127.723
O2 C1 O4 123.453 N3 C1 O4 108.824
H5 N3 H6 120.485
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.855      
2 O -0.519      
3 N -0.785      
4 O -0.592      
5 H 0.332      
6 H 0.336      
7 H 0.373      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.471 -1.644 0.004 2.206
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.489 -1.477 -0.010
y -1.477 -26.404 -0.001
z -0.010 -0.001 -23.296
Traceless
 xyz
x 10.361 -1.477 -0.010
y -1.477 -7.511 -0.001
z -0.010 -0.001 -2.850
Polar
3z2-r2-5.699
x2-y211.915
xy-1.477
xz-0.010
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.961 0.208 -0.000
y 0.208 3.448 0.000
z -0.000 0.000 0.978


<r2> (average value of r2) Å2
<r2> 65.681
(<r2>)1/2 8.104