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

using model chemistry: M06-2X/STO-3G

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/STO-3G
 hartrees
Energy at 0K-241.788158
Energy at 298.15K 
HF Energy-241.788158
Nuclear repulsion energy119.593265
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/STO-3G
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' 4026 4026 23.35      
2 A' 3864 3864 8.78      
3 A' 3809 3809 55.74      
4 A' 2009 2009 161.96      
5 A' 1706 1706 64.76      
6 A' 1544 1544 46.49      
7 A' 1351 1351 206.38      
8 A' 1088 1088 10.66      
9 A' 978 978 5.43      
10 A' 526 526 22.72      
11 A' 439 439 6.22      
12 A" 672 672 21.26      
13 A" 510 510 33.45      
14 A" 435 435 65.91      
15 A" 374i 374i 284.29      

Unscaled Zero Point Vibrational Energy (zpe) 11290.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11290.8 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 M06-2X/STO-3G
ABC
0.36044 0.34088 0.17519

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.153 0.000
O2 -0.093 1.389 0.000
N3 1.179 -0.615 0.000
O4 -1.107 -0.732 0.000
H5 2.098 -0.153 0.000
H6 1.137 -1.643 0.000
H7 -1.886 -0.081 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.23931.40751.41762.12042.12581.9009
O21.23932.37392.35082.67953.27212.3185
N31.40752.37392.28961.02851.02913.1121
O41.41762.35082.28963.25732.42181.0155
H52.12042.67951.02853.25731.77373.9853
H62.12583.27211.02912.42181.77373.4030
H71.90092.31853.11211.01553.98533.4030

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 120.221 C1 N3 H6 120.694
C1 O4 H7 101.473 O2 C1 N3 127.393
O2 C1 O4 124.323 N3 C1 O4 108.284
H5 N3 H6 119.085
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.311      
2 O -0.267      
3 N -0.413      
4 O -0.256      
5 H 0.211      
6 H 0.212      
7 H 0.202      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.635 -1.404 0.000 1.541
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.935 -2.017 0.000
y -2.017 -22.989 0.000
z 0.000 0.000 -21.008
Traceless
 xyz
x 7.063 -2.017 0.000
y -2.017 -5.018 0.000
z 0.000 0.000 -2.045
Polar
3z2-r2-4.091
x2-y28.054
xy-2.017
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.953 -0.307 0.000
y -0.307 2.748 0.000
z 0.000 0.000 0.387


<r2> (average value of r2) Å2
<r2> 66.374
(<r2>)1/2 8.147

Conformer 2 (C1)

Jump to S1C1
Energy calculated at M06-2X/STO-3G
 hartrees
Energy at 0K-241.789897
Energy at 298.15K-241.794333
HF Energy-241.789897
Nuclear repulsion energy119.214218
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/STO-3G
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 3896 3896 5.35      
2 A 3870 3870 8.44      
3 A 3695 3695 16.11      
4 A 2000 2000 127.12      
5 A 1763 1763 29.33      
6 A 1543 1543 51.17      
7 A 1362 1362 121.22      
8 A 1161 1161 56.65      
9 A 979 979 9.13      
10 A 672 672 101.19      
11 A 570 570 222.22      
12 A 525 525 12.84      
13 A 497 497 86.76      
14 A 461 461 1.06      
15 A 337 337 36.63      

Unscaled Zero Point Vibrational Energy (zpe) 11665.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11665.1 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/STO-3G
ABC
0.35980 0.33577 0.17482

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/STO-3G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.057 0.141 -0.003
O2 -0.577 1.265 0.011
N3 1.345 -0.164 -0.105
O4 -0.780 -1.073 0.006
H5 1.938 0.593 0.295
H6 1.579 -1.086 0.318
H7 -1.740 -0.744 0.001

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.23791.43851.41302.06722.07021.9020
O21.23792.39712.34642.61833.20442.3214
N31.43852.39712.31391.04111.04173.1414
O41.41302.34642.31393.20102.37921.0156
H52.06722.61831.04113.20101.71773.9251
H62.07023.20441.04172.37921.71773.3521
H71.90202.32143.14141.01563.92513.3521

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 111.961 C1 N3 H6 112.186
C1 O4 H7 101.855 O2 C1 N3 127.024
O2 C1 O4 124.410 N3 C1 O4 108.479
H5 N3 H6 111.120
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.301      
2 O -0.254      
3 N -0.393      
4 O -0.251      
5 H 0.195      
6 H 0.196      
7 H 0.206      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.462 -0.922 1.306 1.664
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.055 1.360 2.370
y 1.360 -23.536 -0.380
z 2.370 -0.380 -20.785
Traceless
 xyz
x 6.105 1.360 2.370
y 1.360 -5.116 -0.380
z 2.370 -0.380 -0.989
Polar
3z2-r2-1.978
x2-y27.481
xy1.360
xz2.370
yz-0.380


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.102 -0.127 0.110
y -0.127 2.602 -0.020
z 0.110 -0.020 0.507


<r2> (average value of r2) Å2
<r2> 66.720
(<r2>)1/2 8.168