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

using model chemistry: LSDA/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 LSDA/6-31+G**
 hartrees
Energy at 0K-243.931386
Energy at 298.15K-243.935941
HF Energy-243.931386
Nuclear repulsion energy123.436396
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/6-31+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' 3701 3645 98.11      
2 A' 3695 3639 88.29      
3 A' 3551 3497 67.20      
4 A' 1831 1804 549.73      
5 A' 1553 1530 216.68      
6 A' 1416 1395 118.83      
7 A' 1175 1157 177.60      
8 A' 1041 1026 18.44      
9 A' 960 946 39.60      
10 A' 564 555 38.87      
11 A' 468 461 8.60      
12 A" 758 747 22.62      
13 A" 586 578 68.51      
14 A" 469 462 67.81      
15 A" 199 196 242.35      

Unscaled Zero Point Vibrational Energy (zpe) 10983.3 cm-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 10818.5 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 LSDA/6-31+G**
ABC
0.38647 0.36302 0.18719

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.124 0.000
O2 -0.072 1.341 0.000
N3 1.140 -0.599 0.000
O4 -1.086 -0.685 0.000
H5 2.023 -0.099 0.000
H6 1.119 -1.615 0.000
H7 -1.855 -0.078 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21961.34971.35422.03492.06801.8663
O21.21962.28772.26592.54193.18732.2792
N31.34972.28772.22751.01491.01613.0401
O41.35422.26592.22753.16372.39340.9799
H52.03492.54191.01493.16371.76513.8781
H62.06803.18731.01612.39341.76513.3482
H71.86632.27923.04010.97993.87813.3482

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 118.066 C1 N3 H6 121.231
C1 O4 H7 105.044 O2 C1 N3 125.772
O2 C1 O4 123.293 N3 C1 O4 110.935
H5 N3 H6 120.704
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.490      
2 O -0.489      
3 N -0.603      
4 O -0.461      
5 H 0.343      
6 H 0.337      
7 H 0.383      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.893 -2.429 0.000 2.588
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.468 -2.520 0.000
y -2.520 -26.896 0.000
z 0.000 0.000 -24.805
Traceless
 xyz
x 10.383 -2.520 0.000
y -2.520 -6.759 0.000
z 0.000 0.000 -3.624
Polar
3z2-r2-7.247
x2-y211.428
xy-2.520
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.995 -0.348 0.000
y -0.348 5.072 0.000
z 0.000 0.000 3.008


<r2> (average value of r2) Å2
<r2> 64.719
(<r2>)1/2 8.045

Conformer 2 (C1)

Jump to S1C1
Energy calculated at LSDA/6-31+G**
 hartrees
Energy at 0K-243.931386
Energy at 298.15K-243.935943
HF Energy-243.931386
Nuclear repulsion energy123.438966
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/6-31+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 3702 3646 97.50      
2 A 3695 3639 88.64      
3 A 3551 3498 67.32      
4 A 1831 1804 549.96      
5 A 1554 1531 215.90      
6 A 1416 1395 119.40      
7 A 1175 1157 177.31      
8 A 1042 1026 18.25      
9 A 960 946 39.96      
10 A 758 746 22.48      
11 A 585 576 68.17      
12 A 564 555 38.86      
13 A 468 461 8.70      
14 A 468 461 68.53      
15 A 202 199 241.98      

Unscaled Zero Point Vibrational Energy (zpe) 10984.9 cm-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 10820.1 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/6-31+G**
ABC
0.38642 0.36309 0.18720

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.038 0.117 0.000
O2 0.486 1.252 0.000
N3 -1.270 -0.214 -0.000
O4 0.818 -0.990 0.000
H5 -1.953 0.536 0.000
H6 -1.567 -1.186 0.000
H7 1.738 -0.652 -0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21971.34941.35442.03492.06791.8659
O21.21972.28762.26612.54223.18742.2788
N31.34942.28762.22731.01491.01613.0395
O41.35442.26612.22733.16362.39350.9798
H52.03492.54221.01493.16361.76473.8777
H62.06793.18741.01612.39351.76473.3480
H71.86592.27883.03950.97983.87773.3480

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 118.091 C1 N3 H6 121.256
C1 O4 H7 105.011 O2 C1 N3 125.782
O2 C1 O4 123.289 N3 C1 O4 110.930
H5 N3 H6 120.653
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.490      
2 O -0.489      
3 N -0.603      
4 O -0.461      
5 H 0.343      
6 H 0.337      
7 H 0.383      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.610 -2.029 0.001 2.590
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.084 -1.352 -0.002
y -1.352 -27.281 -0.000
z -0.002 -0.000 -24.805
Traceless
 xyz
x 10.959 -1.352 -0.002
y -1.352 -7.337 -0.000
z -0.002 -0.000 -3.622
Polar
3z2-r2-7.244
x2-y212.197
xy-1.352
xz-0.002
yz-0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.208 0.304 0.000
y 0.304 4.859 0.000
z 0.000 0.000 3.008


<r2> (average value of r2) Å2
<r2> 64.716
(<r2>)1/2 8.045