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

using model chemistry: PBEPBE/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 PBEPBE/6-31G*
 hartrees
Energy at 0K-244.868272
Energy at 298.15K 
HF Energy-244.868272
Nuclear repulsion energy122.308264
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 PBEPBE/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' 3686 3633 53.93      
2 A' 3630 3578 49.34      
3 A' 3553 3502 43.93      
4 A' 1823 1797 410.61      
5 A' 1587 1565 123.52      
6 A' 1411 1391 107.48      
7 A' 1207 1190 196.55      
8 A' 1048 1033 31.56      
9 A' 929 915 42.37      
10 A' 560 552 32.61      
11 A' 468 461 7.61      
12 A" 742 731 25.40      
13 A" 592 583 64.16      
14 A" 468 462 61.49      
15 A" 263i 260i 259.76      

Unscaled Zero Point Vibrational Energy (zpe) 10719.6 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 10566.3 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 PBEPBE/6-31G*
ABC
0.37661 0.35752 0.18341

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.132 0.000
O2 -0.066 1.356 0.000
N3 1.147 -0.609 0.000
O4 -1.101 -0.695 0.000
H5 2.034 -0.120 0.000
H6 1.126 -1.623 0.000
H7 -1.858 -0.071 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.22571.36531.37662.04962.08531.8689
O21.22572.30892.29722.56663.20872.2908
N31.36532.30892.24901.01301.01453.0524
O41.37662.29722.24903.18682.41230.9813
H52.04962.56661.01303.18681.75613.8922
H62.08533.20871.01452.41231.75613.3635
H71.86892.29083.05240.98133.89223.3635

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 118.280 C1 N3 H6 121.689
C1 O4 H7 103.592 O2 C1 N3 125.938
O2 C1 O4 123.848 N3 C1 O4 110.214
H5 N3 H6 120.030
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.644      
2 O -0.466      
3 N -0.728      
4 O -0.559      
5 H 0.352      
6 H 0.349      
7 H 0.408      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.854 -2.198 0.000 2.358
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.947 -2.457 0.000
y -2.457 -25.332 0.000
z 0.000 0.000 -23.609
Traceless
 xyz
x 9.523 -2.457 0.000
y -2.457 -6.054 0.000
z 0.000 0.000 -3.469
Polar
3z2-r2-6.939
x2-y210.385
xy-2.457
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.383 -0.346 0.000
y -0.346 4.179 0.000
z 0.000 0.000 1.718


<r2> (average value of r2) Å2
<r2> 65.015
(<r2>)1/2 8.063

Conformer 2 (C1)

Jump to S1C1
Energy calculated at PBEPBE/6-31G*
 hartrees
Energy at 0K-244.868500
Energy at 298.15K-244.873227
HF Energy-244.868500
Nuclear repulsion energy122.251034
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 PBEPBE/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 3651 3598 42.37      
2 A 3630 3578 50.33      
3 A 3525 3475 32.73      
4 A 1822 1796 391.72      
5 A 1597 1574 105.09      
6 A 1409 1389 111.61      
7 A 1213 1195 163.41      
8 A 1062 1047 65.75      
9 A 932 918 40.23      
10 A 741 730 38.36      
11 A 582 573 85.71      
12 A 560 552 36.32      
13 A 485 478 20.91      
14 A 445 439 21.11      
15 A 364 359 276.14      

Unscaled Zero Point Vibrational Energy (zpe) 11008.1 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 10850.7 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 PBEPBE/6-31G*
ABC
0.37655 0.35646 0.18350

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.041 0.125 -0.001
O2 -0.481 1.268 0.007
N3 1.285 -0.227 -0.059
O4 -0.832 -1.000 0.003
H5 1.948 0.512 0.155
H6 1.552 -1.178 0.181
H7 -1.746 -0.643 0.004

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.22481.37251.37582.03172.06581.8702
O21.22482.31432.29572.54793.18532.2922
N31.37252.31432.25411.01541.01683.0595
O41.37582.29572.25413.16782.39640.9814
H52.03172.54791.01543.16781.73623.8728
H62.06583.18531.01682.39641.73623.3451
H71.87022.29223.05950.98143.87283.3451

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 115.794 C1 N3 H6 118.918
C1 O4 H7 103.750 O2 C1 N3 125.913
O2 C1 O4 123.849 N3 C1 O4 110.205
H5 N3 H6 117.377
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.629      
2 O -0.459      
3 N -0.717      
4 O -0.555      
5 H 0.348      
6 H 0.345      
7 H 0.409      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.296 -1.764 0.729 2.307
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.956 1.169 1.436
y 1.169 -25.864 -0.342
z 1.436 -0.342 -23.502
Traceless
 xyz
x 9.727 1.169 1.436
y 1.169 -6.635 -0.342
z 1.436 -0.342 -3.092
Polar
3z2-r2-6.185
x2-y210.908
xy1.169
xz1.436
yz-0.342


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.569 -0.206 0.014
y -0.206 4.019 -0.004
z 0.014 -0.004 1.767


<r2> (average value of r2) Å2
<r2> 65.059
(<r2>)1/2 8.066