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

using model chemistry: M06-2X/aug-cc-pVTZ

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 M06-2X/aug-cc-pVTZ
 hartrees
Energy at 0K-245.154951
Energy at 298.15K 
HF Energy-245.154951
Nuclear repulsion energy124.067485
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 M06-2X/aug-cc-pVTZ
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' 3854 3683 115.15      
2 A' 3789 3621 87.03      
3 A' 3652 3490 73.68      
4 A' 1859 1777 612.48      
5 A' 1615 1544 153.89      
6 A' 1447 1383 147.96      
7 A' 1240 1185 202.64      
8 A' 1085 1037 34.71      
9 A' 984 940 36.89      
10 A' 601 574 36.90      
11 A' 497 475 6.56      
12 A" 804 769 28.50      
13 A" 580 554 59.15      
14 A" 479 458 66.12      
15 A" 102i 97i 214.30      

Unscaled Zero Point Vibrational Energy (zpe) 11191.3 cm-1
Scaled (by 0.9557) Zero Point Vibrational Energy (zpe) 10695.6 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 M06-2X/aug-cc-pVTZ
ABC
0.39148 0.36417 0.18866

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.128 0.000
O2 -0.065 1.331 0.000
N3 1.137 -0.602 0.000
O4 -1.089 -0.674 0.000
H5 2.014 -0.116 0.000
H6 1.107 -1.604 0.000
H7 -1.855 -0.089 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20471.35161.35252.02862.05521.8677
O21.20472.27632.25182.53283.15992.2851
N31.35162.27632.22741.00201.00213.0361
O41.35252.25182.22743.15242.38410.9643
H52.02862.53281.00203.15241.74213.8689
H62.05523.15991.00212.38411.74213.3266
H71.86772.28513.03610.96433.86893.3266

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 118.310 C1 N3 H6 120.942
C1 O4 H7 106.227 O2 C1 N3 125.773
O2 C1 O4 123.315 N3 C1 O4 110.911
H5 N3 H6 120.748
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.593      
2 O -0.595      
3 N -0.294      
4 O -0.361      
5 H 0.185      
6 H 0.179      
7 H 0.294      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.811 -2.411 0.000 2.543
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.628 -2.360 0.000
y -2.360 -26.598 0.000
z 0.000 0.000 -24.328
Traceless
 xyz
x 9.835 -2.360 0.000
y -2.360 -6.620 0.000
z 0.000 0.000 -3.214
Polar
3z2-r2-6.429
x2-y210.970
xy-2.360
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.088 -0.317 0.000
y -0.317 5.070 0.000
z 0.000 0.000 3.257


<r2> (average value of r2) Å2
<r2> 64.191
(<r2>)1/2 8.012

Conformer 2 (C1)

Jump to S1C1
Energy calculated at M06-2X/aug-cc-pVTZ
 hartrees
Energy at 0K-245.154963
Energy at 298.15K-245.159430
HF Energy-245.154963
Nuclear repulsion energy124.071263
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 M06-2X/aug-cc-pVTZ
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 3849 3678 114.22      
2 A 3781 3614 88.08      
3 A 3644 3483 74.51      
4 A 1860 1778 613.58      
5 A 1615 1544 149.95      
6 A 1446 1382 148.26      
7 A 1240 1185 202.31      
8 A 1085 1036 34.31      
9 A 983 940 37.11      
10 A 804 768 28.14      
11 A 600 574 36.63      
12 A 585 560 42.13      
13 A 496 474 6.71      
14 A 477 456 85.64      
15 A 82 78 211.35      

Unscaled Zero Point Vibrational Energy (zpe) 11274.1 cm-1
Scaled (by 0.9557) Zero Point Vibrational Energy (zpe) 10774.7 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 M06-2X/aug-cc-pVTZ
ABC
0.39134 0.36432 0.18868

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/aug-cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.036 0.121 -0.001
O2 -0.445 1.255 0.004
N3 1.265 -0.248 -0.029
O4 -0.850 -0.959 0.002
H5 1.957 0.471 0.075
H6 1.519 -1.210 0.088
H7 -1.753 -0.620 0.002

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20461.35321.35242.02522.04991.8694
O21.20462.27672.25022.52793.15332.2851
N31.35322.27672.23171.00271.00263.0408
O41.35242.25022.23173.15102.38420.9643
H52.02522.52791.00273.15101.73733.8673
H62.04993.15331.00262.38421.73733.3259
H71.86942.28513.04080.96433.86733.3259

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 117.784 C1 N3 H6 120.222
C1 O4 H7 106.381 O2 C1 N3 125.670
O2 C1 O4 123.178 N3 C1 O4 111.145
H5 N3 H6 120.073
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.592      
2 O -0.595      
3 N -0.293      
4 O -0.361      
5 H 0.184      
6 H 0.179      
7 H 0.293      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.488 -2.062 0.003 2.543
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.259 -1.141 -0.006
y -1.141 -26.973 -0.002
z -0.006 -0.002 -24.327
Traceless
 xyz
x 10.392 -1.141 -0.006
y -1.141 -7.180 -0.002
z -0.006 -0.002 -3.211
Polar
3z2-r2-6.423
x2-y211.715
xy-1.141
xz-0.006
yz-0.002


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.271 0.257 0.000
y 0.257 4.895 0.000
z 0.000 0.000 3.261


<r2> (average value of r2) Å2
<r2> 64.187
(<r2>)1/2 8.012