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: B2PLYP/TZVP

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 B2PLYP/TZVP
 hartrees
Energy at 0K-245.030789
Energy at 298.15K 
HF Energy-244.796118
Nuclear repulsion energy123.502136
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 B2PLYP/TZVP
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' 3812 3638 91.76      
2 A' 3787 3614 75.22      
3 A' 3648 3482 64.46      
4 A' 1828 1745 555.20      
5 A' 1634 1559 111.58      
6 A' 1431 1366 151.52      
7 A' 1238 1182 207.49      
8 A' 1085 1036 47.34      
9 A' 953 909 51.84      
10 A' 589 563 31.33      
11 A' 495 473 6.79      
12 A" 767 732 22.67      
13 A" 583 556 62.04      
14 A" 457 436 82.06      
15 A" 239i 228i 245.83      

Unscaled Zero Point Vibrational Energy (zpe) 11034.0 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 10530.8 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 B2PLYP/TZVP
ABC
0.38539 0.36275 0.18687

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.131 0.000
O2 -0.077 1.340 0.000
N3 1.145 -0.593 0.000
O4 -1.086 -0.693 0.000
H5 2.019 -0.102 0.000
H6 1.126 -1.595 0.000
H7 -1.858 -0.112 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21121.35461.36332.03212.06111.8737
O21.21122.28652.26972.54363.17202.2980
N31.35462.28652.23311.00221.00273.0410
O41.36332.26972.23313.16042.38870.9661
H52.03212.54361.00223.16041.73993.8765
H62.06113.17201.00272.38871.73993.3320
H71.87372.29803.04100.96613.87653.3320

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 118.371 C1 N3 H6 121.216
C1 O4 H7 105.834 O2 C1 N3 125.938
O2 C1 O4 123.565 N3 C1 O4 110.497
H5 N3 H6 120.413
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.296      
2 O -0.367      
3 N -0.414      
4 O -0.329      
5 H 0.259      
6 H 0.255      
7 H 0.299      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.852 -2.311 0.000 2.463
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.629 -2.388 0.000
y -2.388 -26.867 0.000
z 0.000 0.000 -24.358
Traceless
 xyz
x 9.983 -2.388 0.000
y -2.388 -6.873 0.000
z 0.000 0.000 -3.109
Polar
3z2-r2-6.219
x2-y211.237
xy-2.388
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.478 -0.340 0.000
y -0.340 4.580 0.000
z 0.000 0.000 2.513


<r2> (average value of r2) Å2
<r2> 64.707
(<r2>)1/2 8.044

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B2PLYP/TZVP
 hartrees
Energy at 0K-245.030897
Energy at 298.15K-245.035666
HF Energy-244.795984
Nuclear repulsion energy123.469273
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 B2PLYP/TZVP
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 3814 3640 91.39      
2 A 3766 3594 64.91      
3 A 3634 3469 55.89      
4 A 1830 1747 537.09      
5 A 1638 1564 104.12      
6 A 1430 1365 149.38      
7 A 1242 1186 180.24      
8 A 1094 1045 72.31      
9 A 953 910 51.52      
10 A 769 734 31.75      
11 A 592 565 40.75      
12 A 572 546 66.67      
13 A 499 477 20.15      
14 A 452 432 52.60      
15 A 323 308 261.84      

Unscaled Zero Point Vibrational Energy (zpe) 11304.6 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 10789.1 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 B2PLYP/TZVP
ABC
0.38520 0.36225 0.18692

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.037 0.126 -0.001
O2 -0.454 1.262 0.005
N3 1.269 -0.244 -0.046
O4 -0.844 -0.973 0.003
H5 1.950 0.474 0.120
H6 1.520 -1.199 0.138
H7 -1.749 -0.637 0.002

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21041.35891.36322.02152.04931.8745
O21.21042.28972.26922.53303.15792.2992
N31.35892.28972.23581.00351.00403.0446
O41.36322.26922.23583.14872.37810.9660
H52.02152.53301.00353.14871.72763.8648
H62.04933.15791.00402.37811.72763.3198
H71.87452.29923.04460.96603.86483.3198

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 116.873 C1 N3 H6 119.527
C1 O4 H7 105.918 O2 C1 N3 125.951
O2 C1 O4 123.591 N3 C1 O4 110.439
H5 N3 H6 118.761
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.287      
2 O -0.362      
3 N -0.396      
4 O -0.329      
5 H 0.252      
6 H 0.248      
7 H 0.299      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.354 -1.927 0.552 2.419
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.509 1.121 1.128
y 1.121 -27.299 -0.290
z 1.128 -0.290 -24.289
Traceless
 xyz
x 10.285 1.121 1.128
y 1.121 -7.400 -0.290
z 1.128 -0.290 -2.885
Polar
3z2-r2-5.771
x2-y211.790
xy1.121
xz1.128
yz-0.290


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.673 -0.297 -0.010
y -0.297 4.422 0.009
z -0.010 0.009 2.539


<r2> (average value of r2) Å2
<r2> 64.729
(<r2>)1/2 8.045