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All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: QCISD(T)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3 1A
Energy calculated at QCISD(T)/6-31G*
 hartrees
Energy at 0K-205.947751
Energy at 298.15K-205.957999
HF Energy-205.264710
Nuclear repulsion energy137.221316
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)/6-31G*
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 3515 3372        
2 A 3414 3275        
3 A 3073 2948        
4 A 1699 1630        
5 A 1403 1346        
6 A 999 959        
7 A 890 854        
8 A 560 537        
9 A 318 305        
10 E 3515 3372        
10 E 3515 3372        
11 E 3418 3278        
11 E 3417 3278        
12 E 1711 1642        
12 E 1711 1642        
13 E 1449 1390        
13 E 1449 1390        
14 E 1253 1202        
14 E 1253 1202        
15 E 1080 1036        
15 E 1080 1036        
16 E 969 929        
16 E 968 929        
17 E 447 429        
17 E 447 428        
18 E 303 291        
18 E 303 291        

Unscaled Zero Point Vibrational Energy (zpe) 22080.0 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 21181.3 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)/6-31G*
ABC
0.28973 0.28973 0.16680

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-31G*

Point Group is C3

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.370
H2 0.000 0.000 1.469
N3 0.000 1.401 -0.056
N4 1.213 -0.701 -0.056
N5 -1.213 -0.701 -0.056
H6 0.883 1.825 0.244
H7 1.138 -1.677 0.244
H8 -2.022 -0.147 0.244
H9 0.015 1.428 -1.082
H10 1.229 -0.727 -1.082
H11 -1.244 -0.700 -1.082

Atom - Atom Distances (Å)
  C1 H2 N3 N4 N5 H6 H7 H8 H9 H10 H11
C11.09941.46451.46451.46452.03102.03102.03102.03632.03632.0363
H21.09942.07132.07132.07132.36852.36852.36852.92362.92362.9236
N31.46452.07132.42692.42691.02463.29592.56421.02642.66312.6490
N41.46452.07132.42692.42692.56421.02463.29592.64901.02642.6631
N51.46452.07132.42692.42693.29592.56421.02462.66312.64901.0264
H62.03102.36851.02462.56423.29593.51113.51111.63402.89643.5582
H72.03102.36853.29591.02462.56423.51113.51113.55821.63402.8964
H82.03102.36852.56423.29591.02463.51113.51112.89643.55821.6340
H92.03632.92361.02642.64902.66311.63403.55822.89642.47292.4729
H102.03632.92362.66311.02642.64902.89641.63403.55822.47292.4729
H112.03632.92362.64902.66311.02643.55822.89641.63402.47292.4729

picture of triaminomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H6 108.061 C1 N3 H9 108.387
C1 N4 H7 108.061 C1 N4 H10 108.387
C1 N5 H8 108.061 C1 N5 H11 108.387
H2 C1 N3 106.910 H2 C1 N4 106.910
H2 C1 N5 106.910 N3 C1 N4 111.906
N3 C1 N5 111.906 N4 C1 N5 111.906
H6 N3 H9 105.629 H7 N4 H10 105.629
H8 N5 H11 105.629
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability