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

using model chemistry: B3PW91/6-31+G**

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 B3PW91/6-31+G**
 hartrees
Energy at 0K-245.067083
Energy at 298.15K-245.071524
HF Energy-245.067083
Nuclear repulsion energy123.412643
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 B3PW91/6-31+G**
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' 3837 3684 96.54      
2 A' 3801 3649 81.33      
3 A' 3656 3510 64.27      
4 A' 1847 1773 603.87      
5 A' 1622 1557 147.82      
6 A' 1441 1384 168.28      
7 A' 1227 1178 194.65      
8 A' 1080 1036 34.11      
9 A' 970 932 41.98      
10 A' 582 559 35.22      
11 A' 487 467 7.69      
12 A" 778 747 26.50      
13 A" 590 567 63.19      
14 A" 479 460 77.89      
15 A" 92 88 250.14      

Unscaled Zero Point Vibrational Energy (zpe) 11243.9 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 10795.3 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 B3PW91/6-31+G**
ABC
0.38571 0.36180 0.18669

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.127 0.000
O2 -0.068 1.342 0.000
N3 1.142 -0.602 0.000
O4 -1.091 -0.683 0.000
H5 2.019 -0.113 0.000
H6 1.121 -1.607 0.000
H7 -1.858 -0.093 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21661.35451.35922.03362.06501.8708
O21.21662.28922.26882.54393.17962.2938
N31.35452.28922.23451.00501.00573.0424
O41.35922.26882.23453.16272.39740.9675
H52.03362.54391.00503.16271.74423.8773
H62.06503.17961.00572.39741.74423.3415
H71.87082.29383.04240.96753.87733.3415

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 118.305 C1 N3 H6 121.363
C1 O4 H7 105.810 O2 C1 N3 125.754
O2 C1 O4 123.388 N3 C1 O4 110.858
H5 N3 H6 120.331
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.612      
2 O -0.531      
3 N -0.633      
4 O -0.497      
5 H 0.338      
6 H 0.333      
7 H 0.379      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.855 -2.434 0.000 2.580
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.341 -2.505 0.000
y -2.505 -26.723 0.000
z 0.000 0.000 -24.428
Traceless
 xyz
x 10.235 -2.505 0.000
y -2.505 -6.838 0.000
z 0.000 0.000 -3.396
Polar
3z2-r2-6.793
x2-y211.382
xy-2.505
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.646 -0.331 0.000
y -0.331 4.819 0.000
z 0.000 0.000 2.842


<r2> (average value of r2) Å2
<r2> 64.689
(<r2>)1/2 8.043

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3PW91/6-31+G**
 hartrees
Energy at 0K-245.067083
Energy at 298.15K-245.071529
HF Energy-245.067083
Nuclear repulsion energy123.409383
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 B3PW91/6-31+G**
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 3839 3685 96.64      
2 A 3801 3649 81.30      
3 A 3656 3510 64.28      
4 A 1847 1773 603.84      
5 A 1622 1557 147.51      
6 A 1441 1383 168.57      
7 A 1227 1178 194.99      
8 A 1080 1037 33.97      
9 A 970 931 41.94      
10 A 778 747 26.49      
11 A 591 567 65.29      
12 A 583 559 35.21      
13 A 487 467 7.67      
14 A 480 461 75.61      
15 A 94 91 250.32      

Unscaled Zero Point Vibrational Energy (zpe) 11246.7 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 10797.9 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 B3PW91/6-31+G**
ABC
0.38576 0.36171 0.18667

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.038 0.121 0.000
O2 -0.466 1.260 0.000
N3 1.270 -0.233 -0.000
O4 -0.837 -0.978 -0.000
H5 1.961 0.497 0.000
H6 1.551 -1.199 0.001
H7 -1.745 -0.645 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21661.35451.35922.03372.06511.8712
O21.21662.28912.26872.54403.17962.2941
N31.35452.28912.23481.00501.00573.0428
O41.35922.26872.23483.16312.39810.9675
H52.03372.54401.00503.16311.74403.8779
H62.06513.17961.00572.39811.74403.3422
H71.87122.29413.04280.96753.87793.3422

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 118.318 C1 N3 H6 121.376
C1 O4 H7 105.838 O2 C1 N3 125.745
O2 C1 O4 123.376 N3 C1 O4 110.879
H5 N3 H6 120.305
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.612      
2 O -0.531      
3 N -0.633      
4 O -0.497      
5 H 0.338      
6 H 0.333      
7 H 0.379      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.544 -2.067 0.003 2.580
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.925 1.191 0.004
y 1.191 -27.135 -0.002
z 0.004 -0.002 -24.428
Traceless
 xyz
x 10.857 1.191 0.004
y 1.191 -7.459 -0.002
z 0.004 -0.002 -3.398
Polar
3z2-r2-6.797
x2-y212.211
xy1.191
xz0.004
yz-0.002


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.851 -0.321 -0.000
y -0.321 4.615 0.000
z -0.000 0.000 2.842


<r2> (average value of r2) Å2
<r2> 64.693
(<r2>)1/2 8.043