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: MP2=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-94.406720
Energy at 298.15K-94.409652
HF Energy-94.018589
Nuclear repulsion energy33.053927
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 MP2=FULL/cc-pVTZ
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' 3645 3460 33.34 70.27 0.66 0.80
2 A' 3503 3325 0.09 194.76 0.20 0.34
3 A' 3017 2864 94.21 141.55 0.43 0.60
4 A' 1708 1621 19.52 10.12 0.55 0.71
5 A' 1476 1401 9.95 15.98 0.25 0.40
6 A' 1416 1344 16.96 1.64 0.63 0.77
7 A' 1078 1024 19.94 4.82 0.46 0.63
8 A" 1198 1137 12.08 1.15 0.75 0.86
9 A" 838 796 152.62 0.17 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8938.4 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 8486.1 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 MP2=FULL/cc-pVTZ
ABC
6.90539 1.14603 0.98290

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.062 0.783 0.000
N2 0.062 -0.522 0.000
H3 -0.992 1.083 0.000
H4 -0.757 -1.117 0.000
H5 0.940 -1.014 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30511.09622.06882.0001
N21.30511.92011.01211.0065
H31.09621.92012.21212.8515
H42.06881.01212.21211.7001
H52.00011.00652.85151.7001

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.993 C1 N2 H5 119.258
N2 C1 H3 105.860 H4 N2 H5 114.749
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability