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

using model chemistry: MP4=FULL/aug-cc-pVDZ

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 MP4=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-208.719185
Energy at 298.15K-208.725091
HF Energy-207.989038
Nuclear repulsion energy118.056807
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 MP4=FULL/aug-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' 3599 3510        
2 A' 3132 3055        
3 A' 3033 2957        
4 A' 2965 2891        
5 A' 1719 1677        
6 A' 1516 1479        
7 A' 1459 1423        
8 A' 1446 1410        
9 A' 1368 1334        
10 A' 1292 1260        
11 A' 1158 1129        
12 A' 1001 976        
13 A' 596 581        
14 A' 337 329        
15 A" 3106 3029        
16 A" 1469 1433        
17 A" 1142 1114        
18 A" 1004 979        
19 A" 584 569        
20 A" 187 182        
21 A" 58 57        

Unscaled Zero Point Vibrational Energy (zpe) 16084.9 cm-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 15685.9 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 MP4=FULL/aug-cc-pVDZ
ABC
1.46022 0.14316 0.13375

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.282 -0.760 0.000
O2 1.420 -1.243 0.000
N3 0.000 0.580 0.000
C4 -1.348 1.138 0.000
H5 -0.640 -1.388 0.000
H6 0.805 1.200 0.000
H7 -2.070 0.305 0.000
H8 -1.528 1.753 0.899
H9 -1.528 1.753 -0.899

Atom - Atom Distances (Å)
  C1 O2 N3 C4 H5 H6 H7 H8 H9
C11.23531.36942.50251.11572.02892.58263.22483.2248
O21.23532.31033.65102.06432.51953.81774.29754.2975
N31.36942.31031.45932.06951.01602.08852.12552.1255
C42.50253.65101.45932.62392.15371.10251.10361.1036
H51.11572.06432.06952.62392.96432.21683.38563.3856
H62.02892.51951.01602.15372.96433.01112.55982.5598
H72.58263.81772.08851.10252.21683.01111.78841.7884
H83.22484.29752.12551.10363.38562.55981.78841.7975
H93.22484.29752.12551.10363.38562.55981.78841.7975

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 124.392 C1 N3 H6 115.741
O2 C1 N3 124.903 O2 C1 H5 122.734
N3 C1 H5 112.362 N3 C4 H7 108.427
N3 C4 H8 111.308 N3 C4 H9 111.308
C4 N3 H6 119.867 H7 C4 H8 108.321
H7 C4 H9 108.321 H8 C4 H9 109.062
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability