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All results from a given calculation for CH2NCH3 (N-methylmethanimine)

using model chemistry: MP2/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-133.296337
Energy at 298.15K-133.301808
HF Energy-133.008687
Nuclear repulsion energy70.213773
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/LANL2DZ
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' 3203 3085 39.75      
2 A' 3107 2992 38.11      
3 A' 3023 2911 74.94      
4 A' 2978 2868 63.06      
5 A' 1621 1561 9.46      
6 A' 1541 1484 21.62      
7 A' 1496 1441 1.01      
8 A' 1472 1418 3.04      
9 A' 1236 1191 2.04      
10 A' 1126 1085 2.41      
11 A' 903 870 8.10      
12 A' 459 442 5.54      
13 A" 3147 3030 26.51      
14 A" 1517 1461 7.39      
15 A" 1152 1109 0.59      
16 A" 1061 1022 36.51      
17 A" 693 668 0.29      
18 A" 215 207 10.67      

Unscaled Zero Point Vibrational Energy (zpe) 14974.3 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 14421.8 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/LANL2DZ
ABC
1.69713 0.33372 0.29457

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.117 -0.432 0.000
N2 0.000 0.571 0.000
C3 1.232 0.117 0.000
H4 -0.768 -1.487 0.000
H5 -1.737 -0.252 0.894
H6 -1.737 -0.252 -0.894
H7 1.499 -0.957 0.000
H8 2.053 0.843 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6 H7 H8
C11.50122.41271.11141.10231.10232.66823.4164
N21.50121.31282.19642.11962.11962.14022.0705
C32.41271.31282.56393.12243.12241.10701.0950
H41.11142.19642.56391.80621.80622.32773.6580
H51.10232.11963.12241.80621.78773.42994.0443
H61.10232.11963.12241.80621.78773.42994.0443
H72.66822.14021.10702.32773.42993.42991.8828
H83.41642.07051.09503.65804.04434.04431.8828

picture of N-methylmethanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 117.888 N2 C1 H4 113.581
N2 C1 H5 108.022 N2 C1 H6 108.022
N2 C3 H7 124.147 N2 C3 H8 118.324
H4 C1 H5 109.358 H4 C1 H6 109.358
H5 C1 H6 108.369 H7 C3 H8 117.528
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability