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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-94.419466
Energy at 298.15K-94.422394
HF Energy-94.018139
Nuclear repulsion energy33.006724
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/6-311+G(3df,2p)
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' 3649 3440 39.51 60.84 0.70 0.83
2 A' 3499 3298 0.01 216.87 0.18 0.31
3 A' 3017 2844 78.95 132.96 0.48 0.65
4 A' 1701 1603 23.14 8.97 0.71 0.83
5 A' 1470 1386 13.19 20.06 0.19 0.31
6 A' 1407 1326 17.63 3.38 0.13 0.23
7 A' 1082 1020 19.96 5.20 0.35 0.52
8 A" 1184 1116 9.98 0.28 0.75 0.86
9 A" 837 789 150.93 0.03 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8922.5 cm-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 8411.2 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 MP2=FULL/6-311+G(3df,2p)
ABC
6.87982 1.14333 0.98040

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311+G(3df,2p)

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 -0.995 1.089 0.000
H4 -0.759 -1.117 0.000
H5 0.941 -1.017 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30591.10042.07042.0031
N21.30591.92731.01411.0082
H31.10041.92732.21872.8603
H42.07041.01412.21871.7032
H52.00311.00822.86031.7032

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.895 C1 N2 H5 119.354
N2 C1 H3 106.129 H4 N2 H5 114.751
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability