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

using model chemistry: G3B3

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 G3B3
 hartrees
Energy at 0K-245.007605
Energy at 298.15K-245.002764
HF Energy-245.131156
Nuclear repulsion energy123.135533
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 B3LYP/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' 3761 3611 60.16      
2 A' 3742 3593 65.88      
3 A' 3631 3487 53.14      
4 A' 1867 1793 472.49      
5 A' 1638 1573 130.17      
6 A' 1453 1395 124.89      
7 A' 1246 1197 212.09      
8 A' 1084 1041 38.90      
9 A' 962 924 36.90      
10 A' 583 559 35.72      
11 A' 486 466 7.19      
12 A" 773 742 37.26      
13 A" 599 575 66.90      
14 A" 487 467 65.34      
15 A" 234i 225i 273.47      

Unscaled Zero Point Vibrational Energy (zpe) 11038.1 cm-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 10599.9 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 B3LYP/6-31G*
ABC
0.38371 0.36041 0.18585

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.130 0.000
O2 -0.064 1.344 0.000
N3 1.142 -0.607 0.000
O4 -1.096 -0.684 0.000
H5 2.024 -0.123 0.000
H6 1.118 -1.614 0.000
H7 -1.857 -0.079 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21581.35931.36482.03972.07211.8691
O21.21582.29412.27512.55193.18612.2894
N31.35932.29412.23891.00641.00733.0454
O41.36482.27512.23893.16972.40180.9724
H52.03972.55191.00643.16971.74503.8816
H62.07213.18611.00732.40181.74503.3485
H71.86912.28943.04540.97243.88163.3485

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 118.079 C1 N3 H6 121.384
C1 O4 H7 105.893 O2 C1 N3 125.552
O2 C1 O4 124.033 N3 C1 O4 110.415
H5 N3 H6 120.537
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.705      
2 O -0.497      
3 N -0.743      
4 O -0.589      
5 H 0.354      
6 H 0.351      
7 H 0.418      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.810 -2.262 0.000 2.403
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


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


<r2> (average value of r2) Å2
<r2> 64.396
(<r2>)1/2 8.025

Conformer 2 (C1)

Jump to S1C1
Energy calculated at G3B3
 hartrees
Energy at 0K-245.007051
Energy at 298.15K-245.012089
HF Energy-245.131285
Nuclear repulsion energy123.098353
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 B3LYP/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 3743 3594 69.00      
2 A 3735 3587 47.74      
3 A 3612 3469 43.53      
4 A 1868 1794 455.68      
5 A 1646 1581 115.47      
6 A 1451 1394 127.58      
7 A 1250 1200 185.06      
8 A 1096 1052 65.68      
9 A 964 925 35.92      
10 A 773 742 48.76      
11 A 592 569 77.15      
12 A 580 557 45.40      
13 A 500 480 27.32      
14 A 466 447 25.24      
15 A 323 310 285.86      

Unscaled Zero Point Vibrational Energy (zpe) 11298.6 cm-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 10850.0 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 B3LYP/6-31G*
ABC
0.38353 0.35975 0.18592

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.040 0.124 -0.002
O2 -0.470 1.261 0.006
N3 1.277 -0.232 -0.050
O4 -0.835 -0.984 0.003
H5 1.948 0.497 0.132
H6 1.541 -1.184 0.156
H7 -1.745 -0.642 0.004

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21501.36451.36452.02662.05781.8697
O21.21502.29812.27442.53823.16872.2903
N31.36452.29812.24241.00811.00903.0499
O41.36452.27442.24243.15562.38950.9723
H52.02662.53821.00813.15561.73013.8669
H62.05783.16871.00902.38951.73013.3341
H71.86972.29033.04990.97233.86693.3341

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 117.562 C1 N3 H6 120.821
C1 O4 H7 105.897 O2 C1 N3 125.539
O2 C1 O4 124.023 N3 C1 O4 110.426
H5 N3 H6 119.108
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.695      
2 O -0.492      
3 N -0.734      
4 O -0.586      
5 H 0.351      
6 H 0.348      
7 H 0.418      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.314 -1.855 0.645 2.363
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


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


<r2> (average value of r2) Å2
<r2> 64.429
(<r2>)1/2 8.027