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

using model chemistry: B3LYPultrafine/6-31G**

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 B3LYPultrafine/6-31G**
 hartrees
Energy at 0K-245.143527
Energy at 298.15K 
HF Energy-245.143527
Nuclear repulsion energy123.219101
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 B3LYPultrafine/6-31G**
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' 3806 3657 70.97      
2 A' 3784 3636 62.21      
3 A' 3642 3499 53.35      
4 A' 1863 1790 468.79      
5 A' 1621 1557 141.65      
6 A' 1447 1390 122.16      
7 A' 1235 1187 207.47      
8 A' 1077 1035 36.05      
9 A' 962 924 37.03      
10 A' 583 560 35.96      
11 A' 485 466 7.14      
12 A" 773 743 36.66      
13 A" 595 571 66.25      
14 A" 485 466 62.30      
15 A" 188i 180i 257.64      

Unscaled Zero Point Vibrational Energy (zpe) 11084.9 cm-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 10650.3 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 B3LYPultrafine/6-31G**
ABC
0.38403 0.36085 0.18604

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.129 0.000
O2 -0.063 1.344 0.000
N3 1.141 -0.607 0.000
O4 -1.096 -0.683 0.000
H5 2.020 -0.120 0.000
H6 1.116 -1.613 0.000
H7 -1.854 -0.080 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21601.35861.36382.03562.06881.8661
O21.21602.29312.27422.54643.18292.2878
N31.35862.29312.23851.00491.00563.0420
O41.36382.27422.23853.16642.39920.9690
H52.03562.54641.00493.16641.74533.8749
H62.06883.18291.00562.39921.74533.3425
H71.86612.28783.04200.96903.87493.3425

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 118.150 C1 N3 H6 121.379
C1 O4 H7 104.983 O2 C1 N3 125.823
O2 C1 O4 123.557 N3 C1 O4 110.620
H5 N3 H6 120.471
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.703      
2 O -0.499      
3 N -0.605      
4 O -0.505      
5 H 0.289      
6 H 0.286      
7 H 0.331      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.801 -2.277 0.000 2.414
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.986 -2.424 0.000
y -2.424 -25.561 0.000
z 0.000 0.000 -23.424
Traceless
 xyz
x 9.506 -2.424 0.000
y -2.424 -6.356 0.000
z 0.000 0.000 -3.150
Polar
3z2-r2-6.299
x2-y210.575
xy-2.424
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.166 -0.325 0.000
y -0.325 4.030 0.000
z 0.000 0.000 1.707


<r2> (average value of r2) Å2
<r2> 64.320
(<r2>)1/2 8.020

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3LYPultrafine/6-31G**
 hartrees
Energy at 0K-245.143584
Energy at 298.15K-245.148278
HF Energy-245.143584
Nuclear repulsion energy123.191173
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 B3LYPultrafine/6-31G**
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 3807 3658 70.66      
2 A 3766 3619 55.55      
3 A 3629 3486 46.84      
4 A 1865 1792 457.60      
5 A 1625 1561 130.39      
6 A 1446 1389 125.18      
7 A 1237 1189 189.99      
8 A 1085 1042 53.06      
9 A 963 925 36.86      
10 A 773 742 43.44      
11 A 590 567 68.39      
12 A 580 557 44.74      
13 A 497 477 30.06      
14 A 469 450 29.83      
15 A 261 251 267.29      

Unscaled Zero Point Vibrational Energy (zpe) 11295.6 cm-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 10852.8 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 B3LYPultrafine/6-31G**
ABC
0.38382 0.36048 0.18609

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.039 0.124 -0.001
O2 -0.468 1.261 0.005
N3 1.275 -0.233 -0.041
O4 -0.836 -0.983 0.002
H5 1.950 0.497 0.108
H6 1.542 -1.189 0.129
H7 -1.742 -0.640 0.004

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21541.36201.36392.02702.05901.8666
O21.21542.29582.27402.53783.17112.2887
N31.36202.29582.24061.00601.00683.0447
O41.36392.27402.24063.15692.39040.9689
H52.02702.53781.00603.15691.73493.8650
H62.05903.17111.00682.39041.73493.3322
H71.86662.28873.04470.96893.86503.3322

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 116.940 C1 N3 H6 119.984
C1 O4 H7 105.029 O2 C1 N3 125.842
O2 C1 O4 123.580 N3 C1 O4 110.565
H5 N3 H6 119.063
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.698      
2 O -0.495      
3 N -0.601      
4 O -0.503      
5 H 0.287      
6 H 0.284      
7 H 0.331      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.359 -1.889 0.519 2.385
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.789 1.134 1.014
y 1.134 -26.029 -0.257
z 1.014 -0.257 -23.371
Traceless
 xyz
x 9.912 1.134 1.014
y 1.134 -6.949 -0.257
z 1.014 -0.257 -2.963
Polar
3z2-r2-5.925
x2-y211.240
xy1.134
xz1.014
yz-0.257


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.341 -0.220 0.012
y -0.220 3.869 -0.003
z 0.012 -0.003 1.731


<r2> (average value of r2) Å2
<r2> 64.341
(<r2>)1/2 8.021