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/3-21G

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/3-21G
 hartrees
Energy at 0K-242.459925
Energy at 298.15K-242.465133
HF Energy-242.459925
Nuclear repulsion energy123.907507
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/3-21G
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' 3931 3560 91.51      
2 A' 3913 3544 90.72      
3 A' 3803 3444 74.24      
4 A' 1945 1762 548.10      
5 A' 1796 1626 120.45      
6 A' 1572 1424 185.74      
7 A' 1309 1185 203.40      
8 A' 1178 1067 97.50      
9 A' 1020 923 36.42      
10 A' 628 569 51.05      
11 A' 526 476 8.84      
12 A" 876 793 274.71      
13 A" 624 565 267.82      
14 A" 606 549 119.61      
15 A" 541 490 119.10      

Unscaled Zero Point Vibrational Energy (zpe) 12133.5 cm-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 10988.1 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 HF/3-21G
ABC
0.38751 0.36561 0.18812

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.135 0.000
O2 -0.181 1.331 0.000
N3 1.179 -0.506 0.000
O4 -1.021 -0.765 0.000
H5 2.021 0.023 0.000
H6 1.212 -1.500 0.000
H7 -1.875 -0.315 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20961.34241.36122.02452.03501.9287
O21.20962.28572.25842.56103.15482.3626
N31.34242.28572.21570.99450.99453.0608
O41.36122.25842.21573.14302.35050.9657
H52.02452.56100.99453.14301.72523.9115
H62.03503.15480.99452.35051.72523.3067
H71.92872.36263.06080.96573.91153.3067

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 119.321 C1 N3 H6 120.380
C1 O4 H7 110.813 O2 C1 N3 127.111
O2 C1 O4 122.814 N3 C1 O4 110.074
H5 N3 H6 120.299
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 1.156      
2 O -0.655      
3 N -0.941      
4 O -0.730      
5 H 0.372      
6 H 0.377      
7 H 0.421      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.902 -2.289 0.000 2.461
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.340 -1.406 0.000
y -1.406 -27.401 0.000
z 0.000 0.000 -23.217
Traceless
 xyz
x 10.969 -1.406 0.000
y -1.406 -8.623 0.000
z 0.000 0.000 -2.346
Polar
3z2-r2-4.691
x2-y213.061
xy-1.406
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.218 -0.277 0.000
y -0.277 3.184 0.000
z 0.000 0.000 0.909


<r2> (average value of r2) Å2
<r2> 64.042
(<r2>)1/2 8.003

Conformer 2 (C1)

Jump to S1C1
Energy calculated at HF/3-21G
 hartrees
Energy at 0K-242.459925
Energy at 298.15K-242.465133
HF Energy-242.459925
Nuclear repulsion energy123.898033
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/3-21G
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 3931 3560 91.61      
2 A 3913 3544 90.50      
3 A 3803 3444 74.28      
4 A 1946 1762 548.08      
5 A 1796 1626 120.28      
6 A 1571 1423 185.12      
7 A 1309 1185 203.19      
8 A 1178 1067 97.43      
9 A 1019 922 37.26      
10 A 876 793 274.94      
11 A 628 569 51.00      
12 A 624 565 276.42      
13 A 606 549 108.82      
14 A 541 490 120.97      
15 A 525 476 8.88      

Unscaled Zero Point Vibrational Energy (zpe) 12132.6 cm-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 10987.3 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/3-21G
ABC
0.38746 0.36553 0.18809

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.029 0.132 -0.000
O2 -0.469 1.259 -0.000
N3 1.262 -0.234 0.000
O4 -0.828 -0.971 -0.000
H5 1.967 0.467 0.000
H6 1.512 -1.197 -0.000
H7 -1.760 -0.719 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20941.34221.36192.02452.03501.9289
O21.20942.28552.25862.56113.15472.3623
N31.34222.28552.21630.99460.99453.0611
O41.36192.25862.21633.14372.35110.9657
H52.02452.56110.99463.14371.72513.9118
H62.03503.15470.99452.35111.72513.3072
H71.92892.36233.06110.96573.91183.3072

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 119.328 C1 N3 H6 120.390
C1 O4 H7 110.785 O2 C1 N3 127.119
O2 C1 O4 122.793 N3 C1 O4 110.088
H5 N3 H6 120.282
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 1.156      
2 O -0.654      
3 N -0.941      
4 O -0.729      
5 H 0.372      
6 H 0.377      
7 H 0.421      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.388 -2.031 0.000 2.460
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.368 1.528 -0.001
y 1.528 -27.374 0.001
z -0.001 0.001 -23.217
Traceless
 xyz
x 10.927 1.528 -0.001
y 1.528 -8.582 0.001
z -0.001 0.001 -2.345
Polar
3z2-r2-4.691
x2-y213.006
xy1.528
xz-0.001
yz0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.336 -0.243 0.000
y -0.243 3.066 0.000
z 0.000 0.000 0.909


<r2> (average value of r2) Å2
<r2> 64.051
(<r2>)1/2 8.003