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

using model chemistry: B3LYP/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
1 2 no C1 1A

Conformer 1 (CS)

Jump to S1C2
Energy calculated at B3LYP/aug-cc-pVDZ
 hartrees
Energy at 0K-245.187492
Energy at 298.15K-245.192012
HF Energy-245.187492
Nuclear repulsion energy123.082917
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/aug-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' 3790 3678 90.25      
2 A' 3756 3644 67.86      
3 A' 3614 3507 56.28      
4 A' 1809 1756 560.14      
5 A' 1608 1561 112.93      
6 A' 1417 1375 130.13      
7 A' 1230 1194 200.71      
8 A' 1071 1040 38.36      
9 A' 947 919 47.68      
10 A' 578 561 31.39      
11 A' 485 471 7.06      
12 A" 775 752 21.82      
13 A" 589 571 58.87      
14 A" 490 475 62.78      
15 A" 130 127 206.42      

Unscaled Zero Point Vibrational Energy (zpe) 11144.5 cm-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 10814.6 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 B3LYP/aug-cc-pVDZ
ABC
0.38337 0.35984 0.18562

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.129 0.000
O2 -0.072 1.344 0.000
N3 1.148 -0.598 0.000
O4 -1.093 -0.690 0.000
H5 2.026 -0.107 0.000
H6 1.128 -1.605 0.000
H7 -1.863 -0.104 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21681.35881.36622.03992.06911.8780
O21.21682.29382.27602.55143.18432.3030
N31.35882.29382.24231.00671.00733.0513
O41.36622.27602.24233.17312.40160.9684
H52.03992.55141.00673.17311.74723.8895
H62.06913.18431.00732.40161.74723.3468
H71.87802.30303.05130.96843.88953.3468

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 118.400 C1 N3 H6 121.247
C1 O4 H7 105.844 O2 C1 N3 125.796
O2 C1 O4 123.459 N3 C1 O4 110.744
H5 N3 H6 120.354
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.793      
2 O -0.463      
3 N 0.155      
4 O -0.384      
5 H -0.109      
6 H -0.106      
7 H 0.115      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.888 -2.426 0.000 2.584
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.857 -2.304 0.000
y -2.304 -26.908 0.000
z 0.000 0.000 -24.484
Traceless
 xyz
x 9.839 -2.304 0.000
y -2.304 -6.737 0.000
z 0.000 0.000 -3.101
Polar
3z2-r2-6.202
x2-y211.051
xy-2.304
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.338 -0.325 0.000
y -0.325 5.275 0.000
z 0.000 0.000 3.359


<r2> (average value of r2) Å2
<r2> 65.137
(<r2>)1/2 8.071

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3LYP/aug-cc-pVDZ
 hartrees
Energy at 0K-245.187491
Energy at 298.15K-245.192011
HF Energy-245.187491
Nuclear repulsion energy123.080163
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/aug-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 3791 3679 90.23      
2 A 3756 3645 67.89      
3 A 3614 3507 56.29      
4 A 1810 1756 560.35      
5 A 1608 1561 112.66      
6 A 1416 1375 130.54      
7 A 1230 1194 200.34      
8 A 1071 1040 38.59      
9 A 947 919 47.83      
10 A 774 752 21.69      
11 A 589 571 58.87      
12 A 578 561 31.40      
13 A 489 475 63.12      
14 A 485 471 7.08      
15 A 130 126 206.36      

Unscaled Zero Point Vibrational Energy (zpe) 11144.6 cm-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 10814.7 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/aug-cc-pVDZ
ABC
0.38338 0.35978 0.18560

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.037 0.124 0.000
O2 -0.455 1.267 0.000
N3 1.271 -0.244 -0.000
O4 -0.849 -0.975 -0.000
H5 1.972 0.478 0.000
H6 1.541 -1.215 0.000
H7 -1.756 -0.634 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21671.35891.36632.04002.06901.8785
O21.21672.29372.27602.55153.18422.3036
N31.35892.29372.24261.00671.00733.0517
O41.36632.27602.24263.17342.40180.9683
H52.04002.55151.00673.17341.74723.8901
H62.06903.18421.00732.40181.74723.3470
H71.87852.30363.05170.96833.89013.3470

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 118.407 C1 N3 H6 121.242
C1 O4 H7 105.882 O2 C1 N3 125.796
O2 C1 O4 123.454 N3 C1 O4 110.750
H5 N3 H6 120.351
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.793      
2 O -0.463      
3 N 0.155      
4 O -0.384      
5 H -0.109      
6 H -0.106      
7 H 0.114      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.546 -2.069 0.002 2.583
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.498 1.112 0.003
y 1.112 -27.265 -0.001
z 0.003 -0.001 -24.484
Traceless
 xyz
x 10.376 1.112 0.003
y 1.112 -7.274 -0.001
z 0.003 -0.001 -3.103
Polar
3z2-r2-6.205
x2-y211.767
xy1.112
xz0.003
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.510 -0.254 -0.000
y -0.254 5.103 0.000
z -0.000 0.000 3.360


<r2> (average value of r2) Å2
<r2> 65.140
(<r2>)1/2 8.071