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

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/6-31G*
 hartrees
Energy at 0K-245.131158
Energy at 298.15K 
HF Energy-245.131158
Nuclear repulsion energy123.140739
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 B3LYPultrafine/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 3603 60.14      
2 A' 3741 3583 65.90      
3 A' 3631 3479 53.17      
4 A' 1867 1788 472.62      
5 A' 1638 1569 130.15      
6 A' 1453 1392 125.01      
7 A' 1246 1194 211.99      
8 A' 1084 1039 38.80      
9 A' 962 922 36.97      
10 A' 583 558 35.73      
11 A' 486 465 7.18      
12 A" 773 741 37.55      
13 A" 600 575 68.55      
14 A" 488 467 63.19      
15 A" 235i 225i 273.68      

Unscaled Zero Point Vibrational Energy (zpe) 11038.1 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 10574.5 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 B3LYPultrafine/6-31G*
ABC
0.38371 0.36042 0.18585

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/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 -0.122 0.000
H6 1.119 -1.614 0.000
H7 -1.857 -0.079 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21591.35921.36482.03972.07211.8690
O21.21592.29412.27512.55193.18612.2893
N31.35922.29412.23891.00641.00733.0454
O41.36482.27512.23893.16972.40170.9724
H52.03972.55191.00643.16971.74503.8815
H62.07213.18611.00732.40171.74503.3484
H71.86902.28933.04540.97243.88153.3484

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 118.368 C1 N3 H6 121.512
C1 O4 H7 104.955 O2 C1 N3 125.877
O2 C1 O4 123.572 N3 C1 O4 110.551
H5 N3 H6 120.120
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/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
  0.811 -2.262 0.000 2.403
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.936 -2.458 0.000
y -2.458 -25.588 0.000
z 0.000 0.000 -23.503
Traceless
 xyz
x 9.610 -2.458 0.000
y -2.458 -6.368 0.000
z 0.000 0.000 -3.242
Polar
3z2-r2-6.483
x2-y210.652
xy-2.458
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.132 -0.326 0.000
y -0.326 4.003 0.000
z 0.000 0.000 1.678


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

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3LYPultrafine/6-31G*
 hartrees
Energy at 0K-245.131290
Energy at 298.15K-245.136059
HF Energy-245.131290
Nuclear repulsion energy123.097867
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 B3LYPultrafine/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 3741 3584 69.16      
2 A 3734 3578 47.36      
3 A 3612 3460 43.50      
4 A 1868 1790 455.65      
5 A 1647 1577 115.10      
6 A 1451 1390 127.89      
7 A 1250 1197 184.21      
8 A 1096 1050 66.08      
9 A 963 923 36.11      
10 A 773 740 48.81      
11 A 593 568 77.71      
12 A 580 556 44.48      
13 A 501 480 28.56      
14 A 466 446 24.83      
15 A 329 315 285.57      

Unscaled Zero Point Vibrational Energy (zpe) 11301.3 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 10826.7 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 B3LYPultrafine/6-31G*
ABC
0.38348 0.35976 0.18592

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/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 1.276 -0.232 -0.051
O4 -0.835 -0.984 0.003
H5 1.948 0.497 0.133
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
C11.21501.36441.36472.02662.05761.8698
O21.21502.29812.27452.53853.16862.2904
N31.36442.29812.24231.00811.00903.0499
O41.36472.27452.24233.15552.38930.9723
H52.02662.53851.00813.15551.72963.8669
H62.05763.16861.00902.38931.72963.3339
H71.86982.29043.04990.97233.86693.3339

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 116.543 C1 N3 H6 119.459
C1 O4 H7 105.034 O2 C1 N3 125.883
O2 C1 O4 123.598 N3 C1 O4 110.499
H5 N3 H6 118.067
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/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 -1.854 0.648 2.363
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.847 1.161 1.265
y 1.161 -26.088 -0.316
z 1.265 -0.316 -23.423
Traceless
 xyz
x 9.909 1.161 1.265
y 1.161 -6.953 -0.316
z 1.265 -0.316 -2.956
Polar
3z2-r2-5.911
x2-y211.241
xy1.161
xz1.265
yz-0.316


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.310 -0.220 0.011
y -0.220 3.846 -0.003
z 0.011 -0.003 1.712


<r2> (average value of r2) Å2
<r2> 64.431
(<r2>)1/2 8.027