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: HF/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
1 2 no C1 1A

Conformer 1 (CS)

Jump to S1C2
Energy calculated at HF/SDD
 hartrees
Energy at 0K-243.758675
Energy at 298.15K-243.763864
HF Energy-243.758675
Nuclear repulsion energy123.311763
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 HF/SDD
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' 4067 3662 131.24      
2 A' 4028 3627 95.98      
3 A' 3869 3484 89.85      
4 A' 1874 1687 780.63      
5 A' 1790 1612 105.10      
6 A' 1565 1409 241.69      
7 A' 1304 1174 178.65      
8 A' 1196 1077 84.78      
9 A' 1022 920 39.70      
10 A' 604 544 55.40      
11 A' 516 465 10.17      
12 A" 854 769 258.32      
13 A" 641 577 429.76      
14 A" 615 554 16.18      
15 A" 549 494 114.81      

Unscaled Zero Point Vibrational Energy (zpe) 12247.0 cm-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 11027.2 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 HF/SDD
ABC
0.38421 0.36053 0.18600

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.127 0.000
O2 -0.158 1.341 0.000
N3 1.182 -0.525 0.000
O4 -1.042 -0.748 0.000
H5 2.021 0.004 0.000
H6 1.207 -1.516 0.000
H7 -1.896 -0.321 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.22411.34951.36092.02522.03861.9479
O21.22412.29682.26812.55703.16622.4041
N31.34952.29682.23560.99210.99203.0844
O41.36092.26812.23563.15492.37670.9542
H52.02522.55700.99213.15491.72493.9307
H62.03863.16620.99202.37671.72493.3247
H71.94792.40413.08440.95423.93073.3247

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 118.948 C1 N3 H6 120.286
C1 O4 H7 113.407 O2 C1 N3 126.289
O2 C1 O4 122.574 N3 C1 O4 111.137
H5 N3 H6 120.766
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.625      
2 O -0.462      
3 N -0.785      
4 O -0.617      
5 H 0.395      
6 H 0.395      
7 H 0.449      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.945 -2.687 0.000 2.849
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.392 -1.635 0.000
y -1.635 -29.110 0.000
z 0.000 0.000 -24.380
Traceless
 xyz
x 12.353 -1.635 0.000
y -1.635 -9.725 0.000
z 0.000 0.000 -2.629
Polar
3z2-r2-5.257
x2-y214.718
xy-1.635
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.523 -0.317 0.000
y -0.317 3.766 0.000
z 0.000 0.000 1.605


<r2> (average value of r2) Å2
<r2> 65.221
(<r2>)1/2 8.076

Conformer 2 (C1)

Jump to S1C1
Energy calculated at HF/SDD
 hartrees
Energy at 0K-243.758675
Energy at 298.15K-243.763864
HF Energy-243.758675
Nuclear repulsion energy123.307823
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 HF/SDD
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 4067 3662 131.24      
2 A 4027 3626 95.94      
3 A 3869 3484 90.00      
4 A 1873 1687 780.25      
5 A 1790 1612 105.20      
6 A 1565 1410 241.96      
7 A 1304 1174 179.03      
8 A 1196 1077 84.00      
9 A 1022 920 39.87      
10 A 854 769 258.78      
11 A 642 578 427.42      
12 A 615 554 17.23      
13 A 605 544 55.35      
14 A 549 495 115.38      
15 A 516 465 10.21      

Unscaled Zero Point Vibrational Energy (zpe) 12247.2 cm-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 11027.4 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 HF/SDD
ABC
0.38418 0.36052 0.18599

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.026 0.124 0.000
O2 0.434 1.278 0.000
N3 -1.265 -0.266 -0.000
O4 0.864 -0.949 -0.000
H5 -1.976 0.426 -0.000
H6 -1.497 -1.231 0.001
H7 1.787 -0.709 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.22441.34931.36092.02502.03861.9477
O21.22442.29672.26822.55683.16652.4038
N31.34932.29672.23570.99210.99203.0843
O41.36092.26822.23573.15502.37730.9542
H52.02502.55680.99213.15501.72463.9305
H62.03863.16650.99202.37731.72463.3253
H71.94772.40383.08430.95423.93053.3253

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 118.950 C1 N3 H6 120.315
C1 O4 H7 113.387 O2 C1 N3 126.282
O2 C1 O4 122.562 N3 C1 O4 111.156
H5 N3 H6 120.735
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.625      
2 O -0.462      
3 N -0.785      
4 O -0.617      
5 H 0.395      
6 H 0.395      
7 H 0.449      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.488 -2.432 0.003 2.852
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.362 -1.507 -0.002
y -1.507 -29.141 -0.003
z -0.002 -0.003 -24.380
Traceless
 xyz
x 12.398 -1.507 -0.002
y -1.507 -9.770 -0.003
z -0.002 -0.003 -2.628
Polar
3z2-r2-5.256
x2-y214.779
xy-1.507
xz-0.002
yz-0.003


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.664 0.340 0.000
y 0.340 3.626 -0.000
z 0.000 -0.000 1.605


<r2> (average value of r2) Å2
<r2> 65.224
(<r2>)1/2 8.076