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

using model chemistry: LSDA/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 LSDA/3-21G
 hartrees
Energy at 0K-242.554500
Energy at 298.15K-242.559416
HF Energy-242.554500
Nuclear repulsion energy122.235223
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 LSDA/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' 3636 3576 58.99      
2 A' 3502 3445 46.58      
3 A' 3459 3402 37.06      
4 A' 1826 1796 304.54      
5 A' 1595 1569 134.85      
6 A' 1448 1425 96.37      
7 A' 1169 1150 168.72      
8 A' 1056 1039 40.46      
9 A' 927 912 60.74      
10 A' 555 546 37.61      
11 A' 465 457 11.66      
12 A" 776 763 107.88      
13 A" 601 591 77.63      
14 A" 535 526 314.45      
15 A" 466 458 66.31      

Unscaled Zero Point Vibrational Energy (zpe) 11007.8 cm-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 10827.3 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 LSDA/3-21G
ABC
0.37477 0.36024 0.18368

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.139 0.000
O2 -0.195 1.353 0.000
N3 1.188 -0.504 0.000
O4 -1.018 -0.797 0.000
H5 2.046 0.042 0.000
H6 1.219 -1.523 0.000
H7 -1.870 -0.269 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.23011.35071.38322.04842.06101.9143
O21.23012.31592.30272.59653.20532.3322
N31.35072.31592.22541.01771.01933.0669
O41.38322.30272.22543.17742.35191.0021
H52.04842.59651.01773.17741.77083.9287
H62.06103.20531.01932.35191.77083.3337
H71.91432.33223.06691.00213.92873.3337

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 119.070 C1 N3 H6 120.181
C1 O4 H7 105.637 O2 C1 N3 127.568
O2 C1 O4 123.457 N3 C1 O4 108.976
H5 N3 H6 120.750
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.701      
2 O -0.464      
3 N -0.749      
4 O -0.539      
5 H 0.337      
6 H 0.339      
7 H 0.374      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.033 -2.031 0.000 2.279
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.981 -1.477 0.000
y -1.477 -25.895 0.000
z 0.000 0.000 -23.326
Traceless
 xyz
x 10.630 -1.477 0.000
y -1.477 -7.241 0.000
z 0.000 0.000 -3.389
Polar
3z2-r2-6.777
x2-y211.914
xy-1.477
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.007 -0.300 0.000
y -0.300 3.583 0.000
z 0.000 0.000 1.024


<r2> (average value of r2) Å2
<r2> 64.830
(<r2>)1/2 8.052

Conformer 2 (C1)

Jump to S1C1
Energy calculated at LSDA/3-21G
 hartrees
Energy at 0K-242.554499
Energy at 298.15K-242.559423
HF Energy-242.554499
Nuclear repulsion energy122.234326
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 LSDA/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 3635 3576 58.91      
2 A 3502 3445 46.37      
3 A 3461 3404 37.37      
4 A 1827 1797 304.77      
5 A 1596 1570 134.72      
6 A 1448 1424 95.63      
7 A 1170 1151 169.60      
8 A 1057 1040 40.62      
9 A 927 912 60.83      
10 A 776 763 108.97      
11 A 604 594 72.89      
12 A 555 546 37.45      
13 A 535 526 334.80      
14 A 471 464 49.70      
15 A 466 458 11.52      

Unscaled Zero Point Vibrational Energy (zpe) 11015.5 cm-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 10834.8 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 LSDA/3-21G
ABC
0.37472 0.36027 0.18368

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.037 0.134 -0.000
O2 -0.547 1.253 0.000
N3 1.279 -0.171 0.000
O4 -0.770 -1.039 -0.000
H5 1.962 0.584 -0.000
H6 1.579 -1.145 0.000
H7 -1.732 -0.757 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.22991.35071.38342.04832.06111.9147
O21.22992.31592.30282.59673.20532.3329
N31.35072.31592.22531.01771.01943.0669
O41.38342.30282.22533.17732.35171.0019
H52.04832.59671.01773.17731.77083.9289
H62.06113.20531.01942.35171.77083.3334
H71.91472.33293.06691.00193.92893.3334

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 119.065 C1 N3 H6 120.191
C1 O4 H7 105.661 O2 C1 N3 127.586
O2 C1 O4 123.463 N3 C1 O4 108.951
H5 N3 H6 120.744
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.701      
2 O -0.464      
3 N -0.749      
4 O -0.539      
5 H 0.337      
6 H 0.339      
7 H 0.374      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.535 -1.683 0.000 2.278
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.064 1.780 -0.003
y 1.780 -25.810 -0.002
z -0.003 -0.002 -23.326
Traceless
 xyz
x 10.504 1.780 -0.003
y 1.780 -7.115 -0.002
z -0.003 -0.002 -3.389
Polar
3z2-r2-6.779
x2-y211.746
xy1.780
xz-0.003
yz-0.002


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.130 -0.149 -0.000
y -0.149 3.460 -0.000
z -0.000 -0.000 1.024


<r2> (average value of r2) Å2
<r2> 64.831
(<r2>)1/2 8.052