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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: B2PLYP=FULL/daug-cc-pVDZ

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/daug-cc-pVDZ
 hartrees
Energy at 0K-94.492710
Energy at 298.15K-94.495624
HF Energy-94.388801
Nuclear repulsion energy32.703982
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/daug-cc-pVDZ
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' 3587 3587 26.76 87.63 0.69 0.82
2 A' 3424 3424 6.62 336.77 0.22 0.36
3 A' 2957 2957 102.13 167.47 0.47 0.63
4 A' 1691 1691 17.82 14.60 0.64 0.78
5 A' 1430 1430 16.80 16.17 0.13 0.24
6 A' 1384 1384 12.56 7.67 0.16 0.27
7 A' 1071 1071 21.55 10.57 0.24 0.39
8 A" 1150 1150 10.56 0.30 0.75 0.86
9 A" 806 806 148.45 0.21 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8749.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8749.3 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/daug-cc-pVDZ
ABC
6.76690 1.12114 0.96179

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/daug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.791 0.000
N2 0.063 -0.528 0.000
H3 -1.007 1.099 0.000
H4 -0.762 -1.130 0.000
H5 0.947 -1.024 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31881.11402.09052.0195
N21.31881.94761.02121.0142
H31.11401.94762.24262.8864
H42.09051.02122.24261.7121
H52.01951.01422.88641.7121

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.133 C1 N2 H5 119.335
N2 C1 H3 106.057 H4 N2 H5 114.532
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability