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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: QCISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/3-21G
 hartrees
Energy at 0K-93.658783
Energy at 298.15K-93.661724
HF Energy-93.450972
Nuclear repulsion energy32.273858
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 QCISD/3-21G
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' 3503 3395 14.11      
2 A' 3330 3228 6.66      
3 A' 2747 2662 153.12      
4 A' 1774 1720 12.04      
5 A' 1442 1398 32.71      
6 A' 1330 1289 8.40      
7 A' 1091 1058 22.25      
8 A" 1155 1120 10.19      
9 A" 910 882 252.61      

Unscaled Zero Point Vibrational Energy (zpe) 8641.7 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 8375.5 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 QCISD/3-21G
ABC
6.68230 1.08498 0.93342

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.805 0.000
N2 0.063 -0.537 0.000
H3 -1.021 1.116 0.000
H4 -0.754 -1.159 0.000
H5 0.956 -1.027 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.34131.12772.12702.0376
N21.34131.97631.02721.0190
H31.12771.97632.29092.9155
H42.12701.02722.29091.7156
H52.03761.01902.91551.7156

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 127.310 C1 N2 H5 118.743
N2 C1 H3 106.031 H4 N2 H5 113.947
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability