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All results from a given calculation for CNN (Diazocarbene)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 3Σ-
Energy calculated at MP2/6-311+G(3df,2p)
 hartrees
Energy at 0K-147.146300
Energy at 298.15K 
HF Energy-146.706790
Nuclear repulsion energy48.798622
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 MP2/6-311+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 Σ 1726 1628 139.50 157.86 0.27 0.42
2 Σ 1053 994 0.41 18.07 0.31 0.47
3 Π 407 384 2.92 0.07 0.75 0.86
3 Π 407 384 2.92 0.07 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1796.5 cm-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 1694.8 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 MP2/6-311+G(3df,2p)
B
0.44142

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

Point Group is C∞v

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