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: PBEPBE/6-31+G**

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 PBEPBE/6-31+G**
 hartrees
Energy at 0K-244.899901
Energy at 298.15K 
HF Energy-244.899901
Nuclear repulsion energy122.261351
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 PBEPBE/6-31+G**
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' 3700 3658 74.99      
2 A' 3694 3652 70.43      
3 A' 3556 3516 52.71      
4 A' 1781 1761 542.33      
5 A' 1567 1549 124.20      
6 A' 1384 1368 150.39      
7 A' 1186 1172 187.35      
8 A' 1041 1029 32.40      
9 A' 923 912 53.96      
10 A' 558 552 29.67      
11 A' 470 464 7.75      
12 A" 739 731 15.25      
13 A" 578 572 60.94      
14 A" 458 452 73.28      
15 A" 111i 110i 231.87      

Unscaled Zero Point Vibrational Energy (zpe) 10761.4 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 10638.8 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 PBEPBE/6-31+G**
ABC
0.37665 0.35682 0.18323

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.130 0.000
O2 -0.078 1.355 0.000
N3 1.154 -0.598 0.000
O4 -1.096 -0.703 0.000
H5 2.035 -0.099 0.000
H6 1.141 -1.612 0.000
H7 -1.867 -0.102 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.22831.36401.37622.04782.08211.8812
O21.22832.30912.29662.56473.20792.3076
N31.36402.30912.25201.01281.01403.0613
O41.37622.29662.25203.18852.41450.9781
H52.04782.56471.01283.18851.75733.9020
H62.08213.20791.01402.41451.75733.3660
H71.88122.30763.06130.97813.90203.3660

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 118.237 C1 N3 H6 121.525
C1 O4 H7 104.814 O2 C1 N3 125.855
O2 C1 O4 123.615 N3 C1 O4 110.530
H5 N3 H6 120.239
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.534      
2 O -0.497      
3 N -0.592      
4 O -0.463      
5 H 0.329      
6 H 0.323      
7 H 0.368      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.930 -2.362 0.000 2.538
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.667 -2.449 0.000
y -2.449 -26.926 0.000
z 0.000 0.000 -24.799
Traceless
 xyz
x 10.196 -2.449 0.000
y -2.449 -6.693 0.000
z 0.000 0.000 -3.502
Polar
3z2-r2-7.005
x2-y211.260
xy-2.449
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.108 -0.342 0.000
y -0.342 5.168 0.000
z 0.000 0.000 3.058


<r2> (average value of r2) Å2
<r2> 65.806
(<r2>)1/2 8.112

Conformer 2 (C1)

Jump to S1C1
Energy calculated at PBEPBE/6-31+G**
 hartrees
Energy at 0K-244.899908
Energy at 298.15K-244.904423
HF Energy-244.899908
Nuclear repulsion energy122.248497
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 PBEPBE/6-31+G**
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 3695 3653 77.89      
2 A 3690 3648 63.59      
3 A 3549 3508 48.88      
4 A 1781 1761 533.71      
5 A 1569 1551 119.32      
6 A 1383 1367 149.88      
7 A 1188 1174 178.18      
8 A 1045 1033 41.98      
9 A 924 914 53.53      
10 A 739 731 17.86      
11 A 574 567 70.61      
12 A 558 552 30.70      
13 A 475 469 22.12      
14 A 451 446 49.31      
15 A 197 195 237.24      

Unscaled Zero Point Vibrational Energy (zpe) 10907.9 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 10783.6 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 PBEPBE/6-31+G**
ABC
0.37666 0.35653 0.18327

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.038 0.124 -0.000
O2 -0.469 1.274 0.003
N3 1.280 -0.236 -0.032
O4 -0.843 -0.991 0.002
H5 1.968 0.498 0.086
H6 1.555 -1.204 0.096
H7 -1.757 -0.641 0.002

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.22811.36611.37582.04232.07651.8813
O21.22812.31052.29612.55883.20112.3077
N31.36612.31052.25351.01341.01473.0632
O41.37582.29612.25353.18272.41010.9781
H52.04232.55881.01343.18271.75153.8958
H62.07653.20111.01472.41011.75153.3609
H71.88132.30773.06320.97813.89583.3609

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 117.479 C1 N3 H6 120.719
C1 O4 H7 104.848 O2 C1 N3 125.831
O2 C1 O4 123.619 N3 C1 O4 110.539
H5 N3 H6 119.453
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.521      
2 O -0.493      
3 N -0.581      
4 O -0.460      
5 H 0.326      
6 H 0.320      
7 H 0.367      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.519 -1.970 0.380 2.516
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.391 1.134 0.791
y 1.134 -27.353 -0.196
z 0.791 -0.196 -24.760
Traceless
 xyz
x 10.666 1.134 0.791
y 1.134 -7.278 -0.196
z 0.791 -0.196 -3.388
Polar
3z2-r2-6.777
x2-y211.962
xy1.134
xz0.791
yz-0.196


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.308 -0.292 -0.022
y -0.292 4.996 0.010
z -0.022 0.010 3.071


<r2> (average value of r2) Å2
<r2> 65.812
(<r2>)1/2 8.112