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

using model chemistry: B2PLYP/6-311G*

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 B2PLYP/6-311G*
 hartrees
Energy at 0K-244.988290
Energy at 298.15K 
HF Energy-244.760745
Nuclear repulsion energy123.553838
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 B2PLYP/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' 3814 3814 65.31      
2 A' 3807 3807 52.73      
3 A' 3671 3671 52.10      
4 A' 1859 1859 514.38      
5 A' 1669 1669 117.44      
6 A' 1453 1453 127.80      
7 A' 1262 1262 231.22      
8 A' 1098 1098 48.93      
9 A' 962 962 42.04      
10 A' 591 591 36.09      
11 A' 493 493 6.50      
12 A" 789 789 34.23      
13 A" 609 609 73.07      
14 A" 491 491 76.43      
15 A" 241i 241i 276.39      

Unscaled Zero Point Vibrational Energy (zpe) 11162.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11162.9 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 B2PLYP/6-311G*
ABC
0.38599 0.36268 0.18699

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.132 0.000
O2 -0.075 1.340 0.000
N3 1.143 -0.598 0.000
O4 -1.086 -0.689 0.000
H5 2.020 -0.113 0.000
H6 1.122 -1.599 0.000
H7 -1.855 -0.109 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21031.35631.36152.03442.06341.8705
O21.21032.28922.26732.54973.17432.2949
N31.35632.28922.23041.00161.00213.0375
O41.36152.26732.23043.15812.38740.9639
H52.03442.54971.00163.15811.73673.8744
H62.06343.17431.00212.38741.73673.3289
H71.87052.29493.03750.96393.87443.3289

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 118.493 C1 N3 H6 121.340
C1 O4 H7 105.823 O2 C1 N3 126.138
O2 C1 O4 123.558 N3 C1 O4 110.303
H5 N3 H6 120.167
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.565      
2 O -0.383      
3 N -0.786      
4 O -0.545      
5 H 0.370      
6 H 0.369      
7 H 0.410      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.817 -2.197 0.000 2.344
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.126 -2.455 0.000
y -2.455 -26.182 0.000
z 0.000 0.000 -23.937
Traceless
 xyz
x 9.933 -2.455 0.000
y -2.455 -6.651 0.000
z 0.000 0.000 -3.283
Polar
3z2-r2-6.565
x2-y211.056
xy-2.455
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.188 -0.313 0.000
y -0.313 4.075 0.000
z 0.000 0.000 1.943


<r2> (average value of r2) Å2
<r2> 64.343
(<r2>)1/2 8.021

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B2PLYP/6-311G*
 hartrees
Energy at 0K-244.988429
Energy at 298.15K-244.993250
HF Energy-244.760694
Nuclear repulsion energy123.509419
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 B2PLYP/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 3814 3814 62.75      
2 A 3782 3782 45.56      
3 A 3654 3654 42.70      
4 A 1860 1860 494.18      
5 A 1677 1677 107.93      
6 A 1451 1451 127.13      
7 A 1266 1266 199.70      
8 A 1110 1110 79.56      
9 A 963 963 40.66      
10 A 789 789 46.43      
11 A 602 602 87.27      
12 A 589 589 44.14      
13 A 506 506 29.28      
14 A 473 473 29.84      
15 A 332 332 293.46      

Unscaled Zero Point Vibrational Energy (zpe) 11433.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11433.5 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 B2PLYP/6-311G*
ABC
0.38586 0.36191 0.18704

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.040 0.127 -0.002
O2 -0.473 1.256 0.006
N3 1.274 -0.229 -0.050
O4 -0.829 -0.983 0.003
H5 1.943 0.496 0.132
H6 1.534 -1.177 0.153
H7 -1.738 -0.661 0.005

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20941.36181.36112.02112.04911.8718
O21.20942.29322.26632.53543.15692.2966
N31.36182.29322.23431.00321.00373.0429
O41.36112.26632.23433.14402.37520.9639
H52.02112.53541.00323.14401.72253.8602
H62.04913.15691.00372.37521.72253.3150
H71.87182.29663.04290.96393.86023.3150

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 116.618 C1 N3 H6 119.276
C1 O4 H7 105.966 O2 C1 N3 126.121
O2 C1 O4 123.580 N3 C1 O4 110.280
H5 N3 H6 118.254
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.550      
2 O -0.378      
3 N -0.768      
4 O -0.540      
5 H 0.363      
6 H 0.362      
7 H 0.411      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.279 -1.798 0.643 2.298
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.080 1.231 1.271
y 1.231 -26.643 -0.316
z 1.271 -0.316 -23.855
Traceless
 xyz
x 10.169 1.231 1.271
y 1.231 -7.176 -0.316
z 1.271 -0.316 -2.994
Polar
3z2-r2-5.988
x2-y211.563
xy1.231
xz1.271
yz-0.316


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.354 -0.212 0.006
y -0.212 3.939 0.003
z 0.006 0.003 1.971


<r2> (average value of r2) Å2
<r2> 64.381
(<r2>)1/2 8.024