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 CHONH2 (formamide)

using model chemistry: BLYP/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no Planar 1A'
1 2 yes Non-Planar 1A

Conformer 1 (Planar)

Jump to S1C2
Energy calculated at BLYP/TZVP
 hartrees
Energy at 0K-169.923242
Energy at 298.15K-169.926946
HF Energy-169.923242
Nuclear repulsion energy70.573619
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 BLYP/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' 3598 3589 26.60      
2 A' 3463 3455 18.97      
3 A' 2843 2836 119.27      
4 A' 1720 1716 368.08      
5 A' 1576 1572 51.58      
6 A' 1381 1378 7.05      
7 A' 1218 1215 97.47      
8 A' 1016 1013 5.47      
9 A' 552 551 9.10      
10 A" 994 991 3.25      
11 A" 630 629 15.53      
12 A" 256 255 223.09      

Unscaled Zero Point Vibrational Energy (zpe) 9623.3 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 9599.2 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 BLYP/TZVP
ABC
2.42144 0.37128 0.32192

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.422 0.000
O2 1.210 0.238 0.000
N3 -0.947 -0.569 0.000
H4 -0.458 1.437 0.000
H5 -0.654 -1.542 0.000
H6 -1.938 -0.353 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.22371.37081.11352.07032.0868
O21.22372.30272.05422.57763.2023
N31.37082.30272.06461.01601.0139
H41.11352.05422.06462.98542.3221
H52.07032.57761.01602.98541.7493
H62.08683.20231.01392.32211.7493

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.580 C1 N3 H6 121.391
O2 C1 N3 125.039 O2 C1 H4 122.955
N3 C1 H4 112.006 H5 N3 H6 119.029
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.180      
2 O -0.325      
3 N -0.349      
4 H 0.033      
5 H 0.233      
6 H 0.228      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.858 -0.753 0.000 3.931
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.705 -0.005 0.000
y -0.005 -15.257 0.000
z 0.000 0.000 -19.157
Traceless
 xyz
x -1.498 -0.005 0.000
y -0.005 3.674 0.000
z 0.000 0.000 -2.176
Polar
3z2-r2-4.353
x2-y2-3.448
xy-0.005
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.031 0.350 0.000
y 0.350 3.929 0.000
z 0.000 0.000 2.235


<r2> (average value of r2) Å2
<r2> 41.792
(<r2>)1/2 6.465

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at BLYP/TZVP
 hartrees
Energy at 0K-169.923244
Energy at 298.15K-169.926946
HF Energy-169.923244
Nuclear repulsion energy70.577815
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 BLYP/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 3599 3590 26.38      
2 A 3464 3456 19.07      
3 A 2843 2836 119.32      
4 A 1720 1716 368.51      
5 A 1576 1572 51.15      
6 A 1381 1378 7.04      
7 A 1219 1216 97.55      
8 A 1016 1013 5.32      
9 A 995 993 3.29      
10 A 629 628 16.50      
11 A 552 550 9.12      
12 A 254 254 221.63      

Unscaled Zero Point Vibrational Energy (zpe) 9624.4 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 9600.3 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 BLYP/TZVP
ABC
2.42199 0.37133 0.32197

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.163 0.390 0.000
O2 1.208 -0.247 0.000
N3 -1.093 -0.159 -0.001
H4 0.132 1.503 0.000
H5 -1.199 -1.170 0.001
H6 -1.924 0.421 0.002

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.22371.37041.11352.07032.0874
O21.22372.30242.05422.57773.2027
N31.37042.30242.06441.01591.0138
H41.11352.05422.06442.98542.3234
H52.07032.57771.01592.98541.7480
H62.08743.20271.01382.32341.7480

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.612 C1 N3 H6 121.486
O2 C1 N3 125.036 O2 C1 H4 122.951
N3 C1 H4 112.013 H5 N3 H6 118.901
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.180      
2 O -0.325      
3 N -0.349      
4 H 0.033      
5 H 0.233      
6 H 0.228      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.852 0.794 0.007 3.933
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.188 1.228 -0.013
y 1.228 -15.770 -0.002
z -0.013 -0.002 -19.156
Traceless
 xyz
x -0.725 1.228 -0.013
y 1.228 2.902 -0.002
z -0.013 -0.002 -2.177
Polar
3z2-r2-4.355
x2-y2-2.418
xy1.228
xz-0.013
yz-0.002


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.116 -0.147 -0.000
y -0.147 3.843 0.000
z -0.000 0.000 2.234


<r2> (average value of r2) Å2
<r2> 41.788
(<r2>)1/2 6.464