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

using model chemistry: MP4=FULL/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/cc-pVDZ
 hartrees
Energy at 0K-208.666739
Energy at 298.15K 
HF Energy-207.974906
Nuclear repulsion energy118.350463
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/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' 3628 3501        
2 A' 3158 3048        
3 A' 3049 2942        
4 A' 2940 2837        
5 A' 1800 1737        
6 A' 1528 1475        
7 A' 1481 1429        
8 A' 1459 1408        
9 A' 1388 1339        
10 A' 1300 1254        
11 A' 1176 1135        
12 A' 1011 975        
13 A' 606 584        
14 A' 338 327        
15 A" 3121 3013        
16 A" 1479 1427        
17 A" 1149 1109        
18 A" 1033 997        
19 A" 586 565        
20 A" 201 194        
21 A" 9i 8i        

Unscaled Zero Point Vibrational Energy (zpe) 16209.3 cm-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 15643.6 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/cc-pVDZ
ABC
1.46802 0.14384 0.13439

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.286 -0.761 0.000
O2 1.411 -1.244 0.000
N3 0.000 0.579 0.000
C4 -1.339 1.138 0.000
H5 -0.654 -1.374 0.000
H6 0.805 1.202 0.000
H7 -2.065 0.306 0.000
H8 -1.527 1.755 0.898
H9 -1.527 1.755 -0.898

Atom - Atom Distances (Å)
  C1 O2 N3 C4 H5 H6 H7 H8 H9
C11.22491.37102.49931.12202.03092.58143.22873.2287
O21.22492.30613.63872.06952.52063.80614.29384.2938
N31.37102.30611.45102.06041.01742.08282.12602.1260
C42.49933.63871.45102.60372.14491.10351.10561.1056
H51.12202.06952.06042.60372.96082.19403.37063.3706
H62.03092.52061.01742.14492.96083.00602.55912.5591
H72.58143.80612.08281.10352.19403.00601.78721.7872
H83.22874.29382.12601.10563.37062.55911.78721.7954
H93.22874.29382.12601.10563.37062.55911.78721.7954

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 124.647 C1 N3 H6 115.707
O2 C1 N3 125.245 O2 C1 H5 123.664
N3 C1 H5 111.091 N3 C4 H7 108.477
N3 C4 H8 111.818 N3 C4 H9 111.818
C4 N3 H6 119.646 H7 C4 H8 108.004
H7 C4 H9 108.004 H8 C4 H9 108.580
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability