return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: M06-2X/6-311G*

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/6-311G*
 hartrees
Energy at 0K-245.108244
Energy at 298.15K 
HF Energy-245.108244
Nuclear repulsion energy124.023657
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/6-311G*
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' 3862 3862 78.18      
2 A' 3815 3815 69.68      
3 A' 3680 3680 62.99      
4 A' 1901 1901 595.18      
5 A' 1655 1655 162.92      
6 A' 1467 1467 139.75      
7 A' 1268 1268 240.08      
8 A' 1099 1099 34.04      
9 A' 989 989 33.65      
10 A' 604 604 40.22      
11 A' 497 497 6.56      
12 A" 807 807 41.92      
13 A" 597 597 73.69      
14 A" 483 483 82.17      
15 A" 135i 135i 284.16      

Unscaled Zero Point Vibrational Energy (zpe) 11293.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11293.8 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/6-311G*
ABC
0.39083 0.36422 0.18853

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.132 0.000
O2 -0.070 1.333 0.000
N3 1.138 -0.601 0.000
O4 -1.085 -0.678 0.000
H5 2.018 -0.119 0.000
H6 1.109 -1.604 0.000
H7 -1.856 -0.100 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20311.35351.35352.03332.06031.8705
O21.20312.28012.25232.54293.16512.2898
N31.35352.28012.22391.00321.00363.0357
O41.35352.25232.22393.15242.38170.9641
H52.03332.54291.00323.15241.74093.8740
H62.06033.16511.00362.38171.74093.3255
H71.87052.28983.03570.96413.87403.3255

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 118.505 C1 N3 H6 121.161
C1 O4 H7 106.411 O2 C1 N3 126.111
O2 C1 O4 123.411 N3 C1 O4 110.479
H5 N3 H6 120.334
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.628      
2 O -0.418      
3 N -0.829      
4 O -0.568      
5 H 0.383      
6 H 0.381      
7 H 0.423      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.773 -2.243 0.000 2.372
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.974 -2.508 0.000
y -2.508 -26.194 0.000
z 0.000 0.000 -23.931
Traceless
 xyz
x 10.089 -2.508 0.000
y -2.508 -6.742 0.000
z 0.000 0.000 -3.347
Polar
3z2-r2-6.694
x2-y211.220
xy-2.508
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.048 -0.317 0.000
y -0.317 3.996 0.000
z 0.000 0.000 1.942


<r2> (average value of r2) Å2
<r2> 63.935
(<r2>)1/2 7.996

Conformer 2 (C1)

Jump to S1C1
Energy calculated at M06-2X/6-311G*
 hartrees
Energy at 0K-245.108265
Energy at 298.15K-245.112895
HF Energy-245.108265
Nuclear repulsion energy124.007291
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/6-311G*
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 3859 3859 77.94      
2 A 3801 3801 65.15      
3 A 3669 3669 58.66      
4 A 1903 1903 584.97      
5 A 1657 1657 155.15      
6 A 1466 1466 140.69      
7 A 1272 1272 232.48      
8 A 1103 1103 42.59      
9 A 990 990 32.61      
10 A 806 806 46.63      
11 A 606 606 46.58      
12 A 594 594 72.22      
13 A 502 502 37.74      
14 A 480 480 49.39      
15 A 175 175 287.06      

Unscaled Zero Point Vibrational Energy (zpe) 11440.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11440.6 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/6-311G*
ABC
0.39104 0.36370 0.18856

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.040 0.125 -0.001
O2 -0.471 1.248 0.004
N3 1.269 -0.227 -0.032
O4 -0.828 -0.975 0.002
H5 1.950 0.501 0.086
H6 1.540 -1.185 0.099
H7 -1.738 -0.658 0.004

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20281.35591.35302.02752.05531.8698
O21.20282.28142.25142.53553.15832.2884
N31.35592.28142.22641.00401.00433.0380
O41.35302.25142.22643.14692.37940.9642
H52.02752.53551.00403.14691.73493.8671
H62.05533.15831.00432.37941.73493.3221
H71.86982.28843.03800.96423.86713.3221

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 117.670 C1 N3 H6 120.377
C1 O4 H7 106.387 O2 C1 N3 126.049
O2 C1 O4 123.396 N3 C1 O4 110.547
H5 N3 H6 119.519
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.621      
2 O -0.416      
3 N -0.820      
4 O -0.565      
5 H 0.379      
6 H 0.378      
7 H 0.423      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.352 -1.877 0.426 2.352
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.714 1.231 0.840
y 1.231 -26.633 -0.211
z 0.840 -0.211 -23.896
Traceless
 xyz
x 10.550 1.231 0.840
y 1.231 -7.328 -0.211
z 0.840 -0.211 -3.222
Polar
3z2-r2-6.445
x2-y211.919
xy1.231
xz0.840
yz-0.211


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.228 -0.237 0.005
y -0.237 3.832 0.002
z 0.005 0.002 1.953


<r2> (average value of r2) Å2
<r2> 63.951
(<r2>)1/2 7.997