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

using model chemistry: B3LYP/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 B3LYP/6-311G*
 hartrees
Energy at 0K-245.204846
Energy at 298.15K 
HF Energy-245.204846
Nuclear repulsion energy123.488931
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 B3LYP/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' 3785 3657 55.85      
2 A' 3768 3641 48.63      
3 A' 3636 3514 44.65      
4 A' 1851 1789 526.57      
5 A' 1650 1594 119.11      
6 A' 1438 1390 120.19      
7 A' 1250 1208 231.26      
8 A' 1088 1051 50.57      
9 A' 954 921 44.87      
10 A' 588 569 35.24      
11 A' 490 473 6.98      
12 A" 787 761 36.83      
13 A" 604 583 69.43      
14 A" 489 473 75.97      
15 A" 128i 123i 267.46      

Unscaled Zero Point Vibrational Energy (zpe) 11125.0 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 10750.1 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 B3LYP/6-311G*
ABC
0.38619 0.36184 0.18681

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.133 0.000
O2 -0.082 1.339 0.000
N3 1.147 -0.591 0.000
O4 -1.084 -0.694 0.000
H5 2.023 -0.102 0.000
H6 1.133 -1.596 0.000
H7 -1.859 -0.117 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20891.35661.36362.03692.06641.8753
O21.20892.28832.26692.55103.17582.2971
N31.35662.28832.23381.00351.00423.0430
O41.36362.26692.23383.16342.39310.9659
H52.03692.55101.00353.16341.73883.8819
H62.06643.17581.00422.39311.73883.3368
H71.87532.29713.04300.96593.88193.3368

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 118.555 C1 N3 H6 121.439
C1 O4 H7 105.955 O2 C1 N3 126.138
O2 C1 O4 123.461 N3 C1 O4 110.401
H5 N3 H6 120.006
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.555      
2 O -0.381      
3 N -0.767      
4 O -0.536      
5 H 0.363      
6 H 0.362      
7 H 0.404      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.851 -2.230 0.000 2.387
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.036 -2.400 0.000
y -2.400 -26.185 0.000
z 0.000 0.000 -23.862
Traceless
 xyz
x 9.987 -2.400 0.000
y -2.400 -6.736 0.000
z 0.000 0.000 -3.251
Polar
3z2-r2-6.502
x2-y211.149
xy-2.400
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.259 -0.314 0.000
y -0.314 4.063 0.000
z 0.000 0.000 1.953


<r2> (average value of r2) Å2
<r2> 64.371
(<r2>)1/2 8.023

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3LYP/6-311G*
 hartrees
Energy at 0K-245.204860
Energy at 298.15K-245.209492
HF Energy-245.204860
Nuclear repulsion energy123.472598
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 B3LYP/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 3784 3657 55.37      
2 A 3758 3631 45.15      
3 A 3629 3507 41.07      
4 A 1851 1789 518.44      
5 A 1653 1598 114.72      
6 A 1438 1389 120.04      
7 A 1252 1210 219.71      
8 A 1092 1056 62.38      
9 A 955 922 44.04      
10 A 787 760 41.28      
11 A 601 581 79.02      
12 A 588 568 37.83      
13 A 499 482 35.61      
14 A 479 462 34.73      
15 A 194 187 274.70      

Unscaled Zero Point Vibrational Energy (zpe) 11279.9 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 10899.8 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 B3LYP/6-311G*
ABC
0.38616 0.36154 0.18684

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.039 0.127 -0.001
O2 -0.466 1.258 0.004
N3 1.271 -0.234 -0.032
O4 -0.837 -0.978 0.002
H5 1.958 0.488 0.087
H6 1.540 -1.194 0.098
H7 -1.745 -0.651 0.003

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20861.35901.36322.03132.06081.8755
O21.20862.28992.26642.54483.16882.2975
N31.35902.28992.23531.00421.00493.0451
O41.36322.26642.23533.15742.38840.9660
H52.03132.54481.00423.15741.73283.8757
H62.06083.16881.00492.38841.73283.3314
H71.87552.29753.04510.96603.87573.3314

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 117.761 C1 N3 H6 120.601
C1 O4 H7 105.999 O2 C1 N3 126.117
O2 C1 O4 123.479 N3 C1 O4 110.397
H5 N3 H6 119.197
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.548      
2 O -0.379      
3 N -0.758      
4 O -0.534      
5 H 0.360      
6 H 0.359      
7 H 0.404      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.395 -1.867 0.415 2.367
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.792 1.128 0.825
y 1.128 -26.602 -0.206
z 0.825 -0.206 -23.827
Traceless
 xyz
x 10.423 1.128 0.825
y 1.128 -7.292 -0.206
z 0.825 -0.206 -3.131
Polar
3z2-r2-6.261
x2-y211.810
xy1.128
xz0.825
yz-0.206


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.416 -0.202 0.007
y -0.202 3.920 0.001
z 0.007 0.001 1.966


<r2> (average value of r2) Å2
<r2> 64.385
(<r2>)1/2 8.024