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: QCISD/TZVP

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/TZVP
 hartrees
Energy at 0K-94.348302
Energy at 298.15K-94.351221
HF Energy-94.015274
Nuclear repulsion energy32.827978
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/TZVP
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' 3629 3467 21.96      
2 A' 3483 3327 0.79      
3 A' 2955 2823 122.50      
4 A' 1727 1650 18.64      
5 A' 1445 1380 26.23      
6 A' 1428 1365 17.20      
7 A' 1090 1042 16.29      
8 A" 1166 1114 9.80      
9 A" 807 771 181.01      

Unscaled Zero Point Vibrational Energy (zpe) 8865.4 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 8469.2 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 QCISD/TZVP
ABC
6.80647 1.12980 0.96897

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.790 0.000
N2 0.063 -0.525 0.000
H3 -1.006 1.080 0.000
H4 -0.757 -1.126 0.000
H5 0.944 -1.020 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31571.10732.08422.0130
N21.31571.92831.01631.0099
H31.10731.92832.21932.8649
H42.08421.01632.21931.7038
H52.01301.00992.86491.7038

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.215 C1 N2 H5 119.320
N2 C1 H3 105.138 H4 N2 H5 114.466
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability