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

using model chemistry: mPW1PW91/6-31G*

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 mPW1PW91/6-31G*
 hartrees
Energy at 0K-245.070630
Energy at 298.15K 
HF Energy-245.070630
Nuclear repulsion energy123.708421
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 mPW1PW91/6-31G*
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' 3811 3614 75.48      
2 A' 3808 3611 75.28      
3 A' 3678 3487 60.19      
4 A' 1902 1803 497.20      
5 A' 1653 1567 153.97      
6 A' 1478 1402 133.09      
7 A' 1259 1193 207.46      
8 A' 1097 1040 32.05      
9 A' 986 935 32.16      
10 A' 589 559 38.85      
11 A' 489 464 7.40      
12 A" 788 748 40.64      
13 A" 606 575 70.35      
14 A" 495 469 66.79      
15 A" 198i 187i 286.03      

Unscaled Zero Point Vibrational Energy (zpe) 11219.8 cm-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 10639.8 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 mPW1PW91/6-31G*
ABC
0.38766 0.36362 0.18763

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.128 0.000
O2 -0.059 1.339 0.000
N3 1.134 -0.610 0.000
O4 -1.092 -0.675 0.000
H5 2.016 -0.131 0.000
H6 1.106 -1.614 0.000
H7 -1.848 -0.069 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21191.35311.35582.03252.06391.8581
O21.21192.28492.26322.54253.17452.2760
N31.35312.28492.22731.00391.00473.0304
O41.35582.26322.22733.15562.39080.9683
H52.03252.54251.00393.15561.74053.8641
H62.06393.17451.00472.39081.74053.3336
H71.85812.27603.03040.96833.86413.3336

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 118.405 C1 N3 H6 121.471
C1 O4 H7 104.937 O2 C1 N3 125.857
O2 C1 O4 123.525 N3 C1 O4 110.618
H5 N3 H6 120.124
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.735      
2 O -0.512      
3 N -0.799      
4 O -0.609      
5 H 0.376      
6 H 0.374      
7 H 0.435      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.787 -2.298 0.000 2.429
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.789 -2.518 0.000
y -2.518 -25.481 0.000
z 0.000 0.000 -23.496
Traceless
 xyz
x 9.700 -2.518 0.000
y -2.518 -6.338 0.000
z 0.000 0.000 -3.361
Polar
3z2-r2-6.723
x2-y210.692
xy-2.518
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.008 -0.320 0.000
y -0.320 3.943 0.000
z 0.000 0.000 1.689


<r2> (average value of r2) Å2
<r2> 63.864
(<r2>)1/2 7.992

Conformer 2 (C1)

Jump to S1C1
Energy calculated at mPW1PW91/6-31G*
 hartrees
Energy at 0K-245.070700
Energy at 298.15K-245.075439
HF Energy-245.070700
Nuclear repulsion energy123.683207
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 mPW1PW91/6-31G*
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 3809 3612 81.94      
2 A 3793 3597 61.20      
3 A 3664 3475 52.74      
4 A 1903 1804 484.64      
5 A 1658 1572 140.69      
6 A 1478 1401 137.30      
7 A 1261 1196 190.08      
8 A 1105 1048 49.23      
9 A 988 937 31.59      
10 A 788 747 49.21      
11 A 600 569 81.81      
12 A 587 557 44.03      
13 A 504 478 32.13      
14 A 474 450 25.78      
15 A 276 262 294.59      

Unscaled Zero Point Vibrational Energy (zpe) 11444.1 cm-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 10852.4 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 mPW1PW91/6-31G*
ABC
0.38748 0.36323 0.18770

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.041 0.122 -0.002
O2 -0.479 1.251 0.005
N3 1.271 -0.221 -0.043
O4 -0.822 -0.985 0.002
H5 1.941 0.512 0.113
H6 1.548 -1.172 0.133
H7 -1.731 -0.651 0.003

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21131.35681.35552.02272.05351.8587
O21.21132.28772.26282.53223.16182.2772
N31.35682.28772.22951.00491.00583.0336
O41.35552.26282.22953.14492.38170.9683
H52.02272.53221.00493.14491.72933.8532
H62.05353.16181.00582.38171.72933.3231
H71.85872.27723.03360.96833.85323.3231

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 117.058 C1 N3 H6 119.987
C1 O4 H7 105.013 O2 C1 N3 125.848
O2 C1 O4 123.564 N3 C1 O4 110.574
H5 N3 H6 118.641
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.727      
2 O -0.508      
3 N -0.791      
4 O -0.607      
5 H 0.373      
6 H 0.371      
7 H 0.435      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.363 -1.893 0.567 2.401
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.608 1.253 1.110
y 1.253 -25.967 -0.267
z 1.110 -0.267 -23.435
Traceless
 xyz
x 10.093 1.253 1.110
y 1.253 -6.945 -0.267
z 1.110 -0.267 -3.148
Polar
3z2-r2-6.295
x2-y211.358
xy1.253
xz1.110
yz-0.267


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.193 -0.230 0.004
y -0.230 3.774 0.000
z 0.004 0.000 1.713


<r2> (average value of r2) Å2
<r2> 63.885
(<r2>)1/2 7.993