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

using model chemistry: LSDA/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 LSDA/6-311G*
 hartrees
Energy at 0K-243.975602
Energy at 298.15K-243.980192
HF Energy-243.975602
Nuclear repulsion energy123.909830
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 LSDA/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' 3683 3623 66.59      
2 A' 3668 3608 59.31      
3 A' 3549 3491 52.44      
4 A' 1857 1826 470.19      
5 A' 1583 1557 183.48      
6 A' 1430 1407 102.16      
7 A' 1203 1183 202.59      
8 A' 1056 1039 26.04      
9 A' 960 945 38.04      
10 A' 574 564 41.29      
11 A' 472 465 8.30      
12 A" 778 765 34.93      
13 A" 606 596 76.68      
14 A" 483 476 64.82      
15 A" 191 188 269.04      

Unscaled Zero Point Vibrational Energy (zpe) 11045.8 cm-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 10865.7 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 LSDA/6-311G*
ABC
0.38947 0.36572 0.18861

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.128 0.000
O2 -0.078 1.335 0.000
N3 1.137 -0.594 0.000
O4 -1.078 -0.687 0.000
H5 2.020 -0.099 0.000
H6 1.118 -1.607 0.000
H7 -1.850 -0.088 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20971.34701.35192.03292.06451.8621
O21.20972.27982.25662.54123.17632.2726
N31.34702.27982.21741.01231.01363.0292
O41.35192.25662.21743.15392.38140.9768
H52.03292.54121.01233.15391.75763.8697
H62.06453.17631.01362.38141.75763.3341
H71.86212.27263.02920.97683.86973.3341

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 118.310 C1 N3 H6 121.343
C1 O4 H7 105.042 O2 C1 N3 126.097
O2 C1 O4 123.413 N3 C1 O4 110.489
H5 N3 H6 120.346
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.474      
2 O -0.346      
3 N -0.788      
4 O -0.512      
5 H 0.381      
6 H 0.378      
7 H 0.412      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.856 -2.245 0.000 2.402
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.884 -2.475 0.000
y -2.475 -26.007 0.000
z 0.000 0.000 -24.070
Traceless
 xyz
x 10.155 -2.475 0.000
y -2.475 -6.530 0.000
z 0.000 0.000 -3.625
Polar
3z2-r2-7.250
x2-y211.123
xy-2.475
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.437 -0.332 0.000
y -0.332 4.160 0.000
z 0.000 0.000 1.996


<r2> (average value of r2) Å2
<r2> 63.891
(<r2>)1/2 7.993

Conformer 2 (C1)

Jump to S1C1
Energy calculated at LSDA/6-311G*
 hartrees
Energy at 0K-243.975602
Energy at 298.15K-243.980201
HF Energy-243.975602
Nuclear repulsion energy123.911144
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 LSDA/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 3683 3623 66.57      
2 A 3669 3609 59.25      
3 A 3549 3492 52.47      
4 A 1857 1827 470.47      
5 A 1583 1558 183.06      
6 A 1430 1407 102.65      
7 A 1203 1183 202.01      
8 A 1057 1039 26.31      
9 A 960 945 38.17      
10 A 777 765 35.03      
11 A 606 596 75.84      
12 A 574 564 41.24      
13 A 484 476 66.04      
14 A 473 465 8.34      
15 A 196 193 268.72      

Unscaled Zero Point Vibrational Energy (zpe) 11050.2 cm-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 10870.1 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 LSDA/6-311G*
ABC
0.38939 0.36580 0.18861

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.040 0.122 -0.000
O2 -0.493 1.244 0.000
N3 1.266 -0.207 -0.000
O4 -0.808 -0.991 -0.000
H5 1.949 0.540 0.000
H6 1.566 -1.175 0.000
H7 -1.728 -0.664 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20971.34691.35202.03282.06451.8622
O21.20972.27972.25682.54123.17632.2730
N31.34692.27972.21721.01231.01363.0290
O41.35202.25682.21723.15372.38120.9767
H52.03282.54121.01233.15371.75743.8697
H62.06453.17631.01362.38121.75743.3338
H71.86222.27303.02900.97673.86973.3338

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 118.316 C1 N3 H6 121.353
C1 O4 H7 105.052 O2 C1 N3 126.098
O2 C1 O4 123.429 N3 C1 O4 110.473
H5 N3 H6 120.331
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.475      
2 O -0.346      
3 N -0.788      
4 O -0.512      
5 H 0.381      
6 H 0.378      
7 H 0.412      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.517 -1.863 0.001 2.402
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.504 1.327 0.001
y 1.327 -26.387 -0.002
z 0.001 -0.002 -24.070
Traceless
 xyz
x 10.725 1.327 0.001
y 1.327 -7.100 -0.002
z 0.001 -0.002 -3.625
Polar
3z2-r2-7.250
x2-y211.883
xy1.327
xz0.001
yz-0.002


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.607 -0.184 -0.000
y -0.184 3.990 0.000
z -0.000 0.000 1.996


<r2> (average value of r2) Å2
<r2> 63.890
(<r2>)1/2 7.993