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

using model chemistry: CCD/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 CCD/cc-pVDZ
 hartrees
Energy at 0K-133.549467
Energy at 298.15K-133.555000
HF Energy-133.070924
Nuclear repulsion energy71.681213
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 CCD/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' 3195 3057 30.81      
2 A' 3127 2992 30.83      
3 A' 3055 2923 43.98      
4 A' 3026 2895 39.98      
5 A' 1757 1681 15.47      
6 A' 1512 1447 15.69      
7 A' 1485 1420 2.15      
8 A' 1446 1384 2.61      
9 A' 1254 1200 17.53      
10 A' 1126 1077 0.82      
11 A' 999 956 10.33      
12 A' 492 471 5.00      
13 A" 3151 3014 18.99      
14 A" 1483 1419 3.45      
15 A" 1146 1096 1.37      
16 A" 1058 1012 17.13      
17 A" 702 671 0.75      
18 A" 210 201 6.27      

Unscaled Zero Point Vibrational Energy (zpe) 15112.5 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 14458.1 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 CCD/cc-pVDZ
ABC
1.70995 0.35544 0.31158

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.076 -0.416 0.000
N2 0.000 0.571 0.000
C3 1.189 0.107 0.000
H4 -0.717 -1.467 0.000
H5 -1.712 -0.253 0.888
H6 -1.712 -0.253 -0.888
H7 1.427 -0.977 0.000
H8 2.037 0.808 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6 H7 H8
C11.46062.32481.11051.10451.10452.56493.3456
N21.46061.27612.16062.09732.09732.10502.0511
C32.32481.27612.47183.05493.05491.10961.1003
H41.11052.16062.47181.80361.80362.19903.5722
H51.10452.09733.05491.80361.77693.34113.9963
H61.10452.09733.05491.80361.77693.34113.9963
H72.56492.10501.10962.19903.34113.34111.8859
H83.34562.05111.10033.57223.99633.99631.8859

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 116.145 N2 C1 H4 113.654
N2 C1 H5 108.904 N2 C1 H6 108.904
N2 C3 H7 123.699 N2 C3 H8 119.142
H4 C1 H5 109.037 H4 C1 H6 109.037
H5 C1 H6 107.101 H7 C3 H8 117.159
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability