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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: B2PLYP=FULL/6-31G

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=FULL/6-31G
 hartrees
Energy at 0K-94.396104
Energy at 298.15K-94.399053
HF Energy-94.331202
Nuclear repulsion energy32.437271
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=FULL/6-31G
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' 3615 3615 13.47 96.89 0.57 0.73
2 A' 3418 3418 17.12 301.09 0.28 0.44
3 A' 2878 2878 159.45 138.55 0.46 0.63
4 A' 1777 1777 10.52 30.79 0.41 0.59
5 A' 1450 1450 36.06 12.57 0.74 0.85
6 A' 1376 1376 13.55 3.53 0.07 0.13
7 A' 1098 1098 27.48 13.33 0.60 0.75
8 A" 1160 1160 13.58 1.10 0.75 0.86
9 A" 934 934 281.67 0.89 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8852.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8852.4 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=FULL/6-31G
ABC
6.80015 1.09321 0.94181

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.062 0.801 0.000
N2 0.062 -0.535 0.000
H3 -1.011 1.117 0.000
H4 -0.748 -1.156 0.000
H5 0.949 -1.022 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.33551.11852.11812.0274
N21.33551.96961.02141.0121
H31.11851.96962.28812.9013
H42.11811.02142.28811.7028
H52.02741.01212.90131.7028

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 127.467 C1 N2 H5 118.804
N2 C1 H3 106.422 H4 N2 H5 113.729
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability