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All results from a given calculation for HCONHCH3 (N-methylformamide)

using model chemistry: QCISD(T)=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS cis 1A'
Energy calculated at QCISD(T)=FULL/cc-pVTZ
 hartrees
Energy at 0K-208.933711
Energy at 298.15K-208.939774
HF Energy-208.040644
Nuclear repulsion energy119.602409
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(T)=FULL/cc-pVTZ
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' 3652 3495        
2 A' 3129 2994        
3 A' 3056 2925        
4 A' 2979 2851        
5 A' 1806 1728        
6 A' 1554 1487        
7 A' 1497 1432        
8 A' 1479 1415        
9 A' 1413 1352        
10 A' 1314 1258        
11 A' 1180 1129        
12 A' 1020 976        
13 A' 616 589        
14 A' 344 329        
15 A" 3103 2969        
16 A" 1507 1442        
17 A" 1166 1116        
18 A" 1061 1015        
19 A" 617 590        
20 A" 210 201        
21 A" 90 86        

Unscaled Zero Point Vibrational Energy (zpe) 16396.0 cm-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 15689.3 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 QCISD(T)=FULL/cc-pVTZ
ABC
1.49757 0.14681 0.13714

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.288 -0.749 0.000
O2 1.405 -1.222 0.000
N3 0.000 0.576 0.000
C4 -1.339 1.115 0.000
H5 -0.623 -1.364 0.000
H6 0.790 1.197 0.000
H7 -2.043 0.286 0.000
H8 -1.528 1.718 0.886
H9 -1.528 1.718 -0.886

Atom - Atom Distances (Å)
  C1 O2 N3 C4 H5 H6 H7 H8 H9
C11.21341.35542.47351.09922.00962.54963.18883.1888
O21.21342.28193.60412.03272.49623.76294.24674.2467
N31.35542.28191.44332.03771.00512.06302.10362.1036
C42.47353.60411.44332.58032.13071.08721.08831.0883
H51.09922.03272.03772.58032.92532.17683.33273.3327
H62.00962.49621.00512.13072.92532.97572.53602.5360
H72.54963.76292.06301.08722.17682.97571.76091.7609
H83.18884.24672.10361.08833.33272.53601.76091.7710
H93.18884.24672.10361.08833.33272.53601.76091.7710

picture of N-methylformamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 C4 124.177 C1 N3 H6 115.919
O2 C1 N3 125.230 O2 C1 H5 122.964
N3 C1 H5 111.807 N3 C4 H7 108.407
N3 C4 H8 111.623 N3 C4 H9 111.623
C4 N3 H6 119.903 H7 C4 H8 108.075
H7 C4 H9 108.075 H8 C4 H9 108.909
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability