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

using model chemistry: mPW1PW91/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-245.097590
Energy at 298.15K 
HF Energy-245.097590
Nuclear repulsion energy123.743390
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/cc-pVDZ
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' 3822 3662 91.51      
2 A' 3803 3644 74.54      
3 A' 3653 3500 57.40      
4 A' 1891 1812 499.01      
5 A' 1600 1533 182.10      
6 A' 1457 1396 104.56      
7 A' 1245 1193 193.88      
8 A' 1080 1035 25.84      
9 A' 982 941 34.83      
10 A' 590 566 37.35      
11 A' 488 468 6.16      
12 A" 796 763 30.09      
13 A" 598 573 59.25      
14 A" 490 470 59.11      
15 A" 241i 231i 215.85      

Unscaled Zero Point Vibrational Energy (zpe) 11126.4 cm-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 10662.4 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/cc-pVDZ
ABC
0.38839 0.36355 0.18778

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.128 0.000
O2 -0.054 1.337 0.000
N3 1.132 -0.614 0.000
O4 -1.095 -0.670 0.000
H5 2.017 -0.133 0.000
H6 1.097 -1.621 0.000
H7 -1.843 -0.056 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21041.35401.35502.03352.06461.8526
O21.21042.28402.26102.53993.17442.2674
N31.35402.28402.22811.00681.00733.0277
O41.35502.26102.22813.15772.38950.9681
H52.03352.53991.00683.15771.74913.8608
H62.06463.17441.00732.38951.74913.3310
H71.85262.26743.02770.96813.86083.3310

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 118.198 C1 N3 H6 121.244
C1 O4 H7 104.537 O2 C1 N3 125.827
O2 C1 O4 123.508 N3 C1 O4 110.665
H5 N3 H6 120.558
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.253      
2 O -0.311      
3 N -0.144      
4 O -0.215      
5 H 0.126      
6 H 0.121      
7 H 0.169      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.799 -2.325 0.000 2.458
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.083 -2.484 0.000
y -2.484 -25.331 0.000
z 0.000 0.000 -23.241
Traceless
 xyz
x 9.203 -2.484 0.000
y -2.484 -6.169 0.000
z 0.000 0.000 -3.034
Polar
3z2-r2-6.069
x2-y210.248
xy-2.484
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.099 -0.316 0.000
y -0.316 3.938 0.000
z 0.000 0.000 1.798


<r2> (average value of r2) Å2
<r2> 63.799
(<r2>)1/2 7.987

Conformer 2 (C1)

Jump to S1C1
Energy calculated at mPW1PW91/cc-pVDZ
 hartrees
Energy at 0K-245.097763
Energy at 298.15K-245.102585
HF Energy-245.097763
Nuclear repulsion energy123.701411
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/cc-pVDZ
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 3821 3662 90.94      
2 A 3770 3613 62.17      
3 A 3632 3480 46.15      
4 A 1892 1813 480.02      
5 A 1607 1540 153.60      
6 A 1459 1398 119.70      
7 A 1249 1197 169.56      
8 A 1094 1048 52.53      
9 A 986 945 32.10      
10 A 795 762 41.12      
11 A 595 570 55.79      
12 A 582 557 63.38      
13 A 503 482 20.88      
14 A 467 448 20.04      
15 A 335 321 241.12      

Unscaled Zero Point Vibrational Energy (zpe) 11393.1 cm-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 10918.0 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/cc-pVDZ
ABC
0.38829 0.36273 0.18791

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.041 0.121 -0.003
O2 -0.477 1.250 0.007
N3 1.274 -0.223 -0.056
O4 -0.824 -0.983 0.003
H5 1.932 0.514 0.146
H6 1.538 -1.170 0.176
H7 -1.730 -0.641 0.007

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20951.36021.35412.01742.04731.8535
O21.20952.28872.25982.52263.15282.2689
N31.36022.28872.23211.00891.00953.0335
O41.35412.25982.23213.14012.37560.9682
H52.01742.52261.00893.14011.72973.8429
H62.04733.15281.00952.37561.72973.3145
H71.85352.26893.03350.96823.84293.3145

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 115.963 C1 N3 H6 118.773
C1 O4 H7 104.678 O2 C1 N3 125.797
O2 C1 O4 123.542 N3 C1 O4 110.640
H5 N3 H6 117.953
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.249      
2 O -0.307      
3 N -0.147      
4 O -0.212      
5 H 0.126      
6 H 0.122      
7 H 0.169      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.324 -1.890 0.638 2.394
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.014 1.205 1.241
y 1.205 -25.849 -0.319
z 1.241 -0.319 -23.146
Traceless
 xyz
x 9.484 1.205 1.241
y 1.205 -6.769 -0.319
z 1.241 -0.319 -2.715
Polar
3z2-r2-5.430
x2-y210.835
xy1.205
xz1.241
yz-0.319


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.271 -0.195 0.021
y -0.195 3.779 -0.005
z 0.021 -0.005 1.833


<r2> (average value of r2) Å2
<r2> 63.822
(<r2>)1/2 7.989