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All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: CCSD(T)/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)/6-311G**
 hartrees
Energy at 0K-187.669089
Energy at 298.15K-187.673924
HF Energy-186.991627
Nuclear repulsion energy102.620348
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 CCSD(T)/6-311G**
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' 3508 3385        
2 A' 3079 2970        
3 A' 2270 2189        
4 A' 1671 1612        
5 A' 1487 1435        
6 A' 1378 1330        
7 A' 1136 1096        
8 A' 969 935        
9 A' 858 828        
10 A' 559 539        
11 A' 210 203        
12 A" 3590 3464        
13 A" 3124 3014        
14 A" 1406 1356        
15 A" 1204 1161        
16 A" 902 870        
17 A" 395 381        
18 A" 279 269        

Unscaled Zero Point Vibrational Energy (zpe) 14011.8 cm-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 13517.2 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 CCSD(T)/6-311G**
ABC
0.99637 0.15719 0.14243

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.460 0.728 0.000
C2 0.000 0.839 0.000
C3 0.726 -0.463 0.000
N4 1.248 -1.507 0.000
H5 -1.753 0.191 0.813
H6 -1.753 0.191 -0.813
H7 0.318 1.405 0.883
H8 0.318 1.405 -0.883

Atom - Atom Distances (Å)
  N1 C2 C3 N4 H5 H6 H7 H8
N11.46442.48943.51181.01741.01742.09752.0975
C21.46441.48992.65692.03822.03821.09591.0959
C32.48941.48991.16772.68962.68962.10532.1053
N43.51182.65691.16773.54313.54313.18153.1815
H51.01742.03822.68963.54311.62542.40202.9392
H61.01742.03822.68963.54311.62542.93922.4020
H72.09751.09592.10533.18152.40202.93921.7652
H82.09751.09592.10533.18152.93922.40201.7652

picture of Aminoacetonitrile state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 114.837 N1 C2 H7 109.173
N1 C2 H8 109.173 C2 N1 H5 109.088
C2 N1 H6 109.088 C2 C3 N4 177.433
C3 C2 H7 108.048 C3 C2 H8 108.048
H5 N1 H6 106.030 H7 C2 H8 107.300
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability