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All results from a given calculation for NH2CH2NH2 (diaminomethane)

using model chemistry: QCISD(T)/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)/TZVP
 hartrees
Energy at 0K-150.875512
Energy at 298.15K-150.883536
HF Energy-150.300020
Nuclear repulsion energy83.019108
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)/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3490 3361        
2 A1 3079 2965        
3 A1 1665 1604        
4 A1 1495 1440        
5 A1 1122 1081        
6 A1 882 849        
7 A1 452 436        
8 A2 3583 3451        
9 A2 1416 1364        
10 A2 1084 1044        
11 A2 259 249        
12 B1 3581 3450        
13 B1 3129 3013        
14 B1 1386 1335        
15 B1 860 828        
16 B1 396 381        
17 B2 3490 3361        
18 B2 1656 1595        
19 B2 1423 1371        
20 B2 1090 1050        
21 B2 836 805        

Unscaled Zero Point Vibrational Energy (zpe) 18185.0 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 17515.7 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)/TZVP
ABC
1.17337 0.30218 0.27349

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.558
N2 0.000 1.262 -0.186
N3 0.000 -1.262 -0.186
H4 0.882 0.000 1.203
H5 -0.882 0.000 1.203
H6 0.817 1.312 -0.788
H7 -0.817 1.312 -0.788
H8 -0.817 -1.312 -0.788
H9 0.817 -1.312 -0.788

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5 H6 H7 H8 H9
C11.46451.46451.09251.09252.04962.04962.04962.0496
N21.46452.52362.07322.07321.01631.01632.76692.7669
N31.46452.52362.07322.07322.76692.76691.01631.0163
H41.09252.07322.07321.76312.38572.92782.92782.3857
H51.09252.07322.07321.76312.92782.38572.38572.9278
H62.04961.01632.76692.38572.92781.63393.09142.6243
H72.04961.01632.76692.92782.38571.63392.62433.0914
H82.04962.76691.01632.92782.38573.09142.62431.6339
H92.04962.76691.01632.38572.92782.62433.09141.6339

picture of diaminomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H6 110.099 C1 N2 H7 110.099
C1 N3 H8 110.099 C1 N3 H9 110.099
N2 C1 N3 118.983 N2 C1 H4 107.450
N2 C1 H5 107.450 N3 C1 H4 107.450
N3 C1 H5 107.450 H4 C1 H5 107.588
H6 N2 H7 106.991 H8 N3 H9 106.991
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability