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

using model chemistry: mPW1PW91/6-311G*

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 mPW1PW91/6-311G*
 hartrees
Energy at 0K-245.139119
Energy at 298.15K 
HF Energy-245.139119
Nuclear repulsion energy124.061537
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 mPW1PW91/6-311G*
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' 3846 3671 63.28      
2 A' 3817 3643 55.80      
3 A' 3682 3514 48.86      
4 A' 1887 1801 549.98      
5 A' 1662 1587 140.10      
6 A' 1464 1398 136.84      
7 A' 1263 1206 226.36      
8 A' 1100 1049 40.66      
9 A' 980 935 37.25      
10 A' 596 569 38.77      
11 A' 492 469 7.16      
12 A" 802 765 39.38      
13 A" 612 584 73.84      
14 A" 498 475 75.00      
15 A" 97i 92i 275.19      

Unscaled Zero Point Vibrational Energy (zpe) 11301.6 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 10786.3 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 mPW1PW91/6-311G*
ABC
0.39046 0.36484 0.18861

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.130 0.000
O2 -0.070 1.334 0.000
N3 1.137 -0.600 0.000
O4 -1.085 -0.679 0.000
H5 2.014 -0.118 0.000
H6 1.115 -1.601 0.000
H7 -1.849 -0.096 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20541.35101.35352.02932.05891.8633
O21.20542.27912.25422.53963.16462.2826
N31.35102.27912.22301.00091.00153.0286
O41.35352.25422.22303.14922.38450.9619
H52.02932.53961.00093.14921.73473.8636
H62.05893.16461.00152.38451.73473.3242
H71.86332.28263.02860.96193.86363.3242

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 118.512 C1 N3 H6 121.420
C1 O4 H7 105.932 O2 C1 N3 126.030
O2 C1 O4 123.407 N3 C1 O4 110.564
H5 N3 H6 120.068
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.593      
2 O -0.403      
3 N -0.808      
4 O -0.551      
5 H 0.377      
6 H 0.375      
7 H 0.416      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.807 -2.269 0.000 2.408
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.856 -2.498 0.000
y -2.498 -25.986 0.000
z 0.000 0.000 -23.766
Traceless
 xyz
x 10.020 -2.498 0.000
y -2.498 -6.675 0.000
z 0.000 0.000 -3.345
Polar
3z2-r2-6.690
x2-y211.130
xy-2.498
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.122 -0.313 0.000
y -0.313 4.009 0.000
z 0.000 0.000 1.953


<r2> (average value of r2) Å2
<r2> 63.794
(<r2>)1/2 7.987

Conformer 2 (C1)

Jump to S1C1
Energy calculated at mPW1PW91/6-311G*
 hartrees
Energy at 0K-245.139120
Energy at 298.15K-245.143802
HF Energy-245.139120
Nuclear repulsion energy124.055914
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 mPW1PW91/6-311G*
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 3847 3671 63.01      
2 A 3807 3633 51.59      
3 A 3675 3507 45.28      
4 A 1887 1801 542.06      
5 A 1666 1590 134.69      
6 A 1465 1398 137.04      
7 A 1266 1208 217.17      
8 A 1104 1054 50.50      
9 A 982 937 36.52      
10 A 801 765 44.19      
11 A 609 581 83.22      
12 A 595 568 40.88      
13 A 505 482 43.34      
14 A 484 462 26.40      
15 A 206 197 281.83      

Unscaled Zero Point Vibrational Energy (zpe) 11448.9 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 10926.8 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 mPW1PW91/6-311G*
ABC
0.39037 0.36474 0.18868

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.040 0.124 -0.001
O2 -0.475 1.248 0.004
N3 1.267 -0.223 -0.032
O4 -0.824 -0.979 0.002
H5 1.945 0.504 0.086
H6 1.545 -1.178 0.097
H7 -1.731 -0.658 0.003

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20521.35311.35292.02342.05351.8624
O21.20522.28062.25402.53313.15792.2821
N31.35312.28062.22381.00151.00223.0295
O41.35292.25402.22383.14252.37940.9619
H52.02342.53311.00153.14251.72883.8560
H62.05353.15791.00222.37941.72883.3182
H71.86242.28213.02950.96193.85603.3182

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 117.710 C1 N3 H6 120.620
C1 O4 H7 105.895 O2 C1 N3 126.011
O2 C1 O4 123.449 N3 C1 O4 110.532
H5 N3 H6 119.270
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.586      
2 O -0.401      
3 N -0.799      
4 O -0.549      
5 H 0.374      
6 H 0.372      
7 H 0.416      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.398 -1.893 0.417 2.390
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.599 1.245 0.826
y 1.245 -26.421 -0.200
z 0.826 -0.200 -23.730
Traceless
 xyz
x 10.476 1.245 0.826
y 1.245 -7.256 -0.200
z 0.826 -0.200 -3.221
Polar
3z2-r2-6.441
x2-y211.821
xy1.245
xz0.826
yz-0.200


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.292 -0.217 0.004
y -0.217 3.852 0.002
z 0.004 0.002 1.966


<r2> (average value of r2) Å2
<r2> 63.797
(<r2>)1/2 7.987