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 CHNH2 (aminomethylene)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ
 hartrees
Energy at 0K-94.491962
Energy at 298.15K 
HF Energy-94.388402
Nuclear repulsion energy32.700483
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=FULLultrafine/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3589 3453 26.31 85.29 0.70 0.82
2 A' 3425 3296 6.47 328.45 0.22 0.36
3 A' 2959 2848 100.24 170.42 0.49 0.65
4 A' 1692 1628 17.97 14.34 0.64 0.78
5 A' 1430 1376 16.76 15.98 0.15 0.26
6 A' 1385 1332 12.70 5.23 0.19 0.32
7 A' 1072 1031 21.60 9.30 0.30 0.46
8 A" 1151 1108 11.46 0.38 0.75 0.86
9 A" 806 775 151.87 0.24 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8754.3 cm-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 8424.2 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 B2PLYP=FULLultrafine/aug-cc-pVDZ
ABC
6.76308 1.12101 0.96162

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.791 0.000
N2 0.063 -0.528 0.000
H3 -1.008 1.099 0.000
H4 -0.762 -1.130 0.000
H5 0.947 -1.024 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31891.11452.09062.0196
N21.31891.94781.02121.0142
H31.11451.94782.24252.8867
H42.09061.02122.24251.7122
H52.01961.01422.88671.7122

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.130 C1 N2 H5 119.334
N2 C1 H3 106.035 H4 N2 H5 114.536
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability