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

using model chemistry: B2PLYP/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 B2PLYP/6-31G**
 hartrees
Energy at 0K-244.921981
Energy at 298.15K 
HF Energy-244.705487
Nuclear repulsion energy123.266323
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/6-31G**
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' 3841 3841 78.91      
2 A' 3830 3830 68.24      
3 A' 3684 3684 61.44      
4 A' 1870 1870 461.98      
5 A' 1642 1642 138.30      
6 A' 1461 1461 130.97      
7 A' 1246 1246 202.91      
8 A' 1089 1089 36.38      
9 A' 969 969 38.21      
10 A' 583 583 36.62      
11 A' 488 488 6.61      
12 A" 774 774 37.15      
13 A" 600 600 66.46      
14 A" 488 488 65.47      
15 A" 225i 225i 269.41      

Unscaled Zero Point Vibrational Energy (zpe) 11169.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11169.8 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 B2PLYP/6-31G**
ABC
0.38308 0.36215 0.18616

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.130 0.000
O2 -0.067 1.346 0.000
N3 1.141 -0.605 0.000
O4 -1.091 -0.687 0.000
H5 2.017 -0.118 0.000
H6 1.113 -1.608 0.000
H7 -1.850 -0.087 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21771.35711.36352.03262.06391.8624
O21.21772.29452.27682.54733.18092.2873
N31.35712.29452.23361.00261.00323.0351
O41.36352.27682.23363.16032.38910.9673
H52.03262.54731.00263.16031.74233.8672
H62.06393.18091.00322.38911.74233.3306
H71.86242.28733.03510.96733.86723.3306

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 118.167 C1 N3 H6 121.230
C1 O4 H7 104.801 O2 C1 N3 125.949
O2 C1 O4 123.680 N3 C1 O4 110.371
H5 N3 H6 120.603
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.719      
2 O -0.496      
3 N -0.633      
4 O -0.520      
5 H 0.298      
6 H 0.296      
7 H 0.338      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.796 -2.241 0.000 2.378
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.134 -2.406 0.000
y -2.406 -25.707 0.000
z 0.000 0.000 -23.568
Traceless
 xyz
x 9.504 -2.406 0.000
y -2.406 -6.356 0.000
z 0.000 0.000 -3.148
Polar
3z2-r2-6.296
x2-y210.573
xy-2.406
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.102 -0.320 0.000
y -0.320 4.043 0.000
z 0.000 0.000 1.701


<r2> (average value of r2) Å2
<r2> 64.356
(<r2>)1/2 8.022

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B2PLYP/6-31G**
 hartrees
Energy at 0K-244.922092
Energy at 298.15K-244.926865
HF Energy-244.705428
Nuclear repulsion energy123.217563
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/6-31G**
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 3841 3841 78.13      
2 A 3805 3805 58.69      
3 A 3666 3666 51.22      
4 A 1871 1871 444.85      
5 A 1648 1648 123.54      
6 A 1459 1459 134.16      
7 A 1249 1249 178.74      
8 A 1100 1100 60.41      
9 A 969 969 37.87      
10 A 773 773 47.90      
11 A 592 592 77.64      
12 A 581 581 44.38      
13 A 501 501 28.14      
14 A 469 469 25.62      
15 A 317 317 283.07      

Unscaled Zero Point Vibrational Energy (zpe) 11420.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11420.6 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/6-31G**
ABC
0.38287 0.36143 0.18620

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.040 0.124 -0.002
O2 -0.479 1.259 0.006
N3 1.276 -0.225 -0.049
O4 -0.826 -0.991 0.002
H5 1.940 0.508 0.127
H6 1.541 -1.173 0.153
H7 -1.733 -0.656 0.005

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21691.36191.36362.02072.05041.8639
O21.21692.29832.27622.53533.16442.2889
N31.36192.29832.23711.00421.00493.0399
O41.36362.27622.23713.14772.37810.9673
H52.02072.53531.00423.14771.72753.8546
H62.05043.16441.00492.37811.72753.3176
H71.86392.28893.03990.96733.85463.3176

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 116.489 C1 N3 H6 119.299
C1 O4 H7 104.916 O2 C1 N3 125.964
O2 C1 O4 123.687 N3 C1 O4 110.330
H5 N3 H6 118.601
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.710      
2 O -0.492      
3 N -0.626      
4 O -0.518      
5 H 0.295      
6 H 0.293      
7 H 0.338      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.312 -1.833 0.624 2.339
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.050 1.230 1.211
y 1.230 -26.170 -0.304
z 1.211 -0.304 -23.494
Traceless
 xyz
x 9.782 1.230 1.211
y 1.230 -6.898 -0.304
z 1.211 -0.304 -2.884
Polar
3z2-r2-5.768
x2-y211.120
xy1.230
xz1.211
yz-0.304


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.284 -0.233 0.010
y -0.233 3.881 -0.003
z 0.010 -0.003 1.733


<r2> (average value of r2) Å2
<r2> 64.397
(<r2>)1/2 8.025