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All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: CCSD(T)/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3 1A
Energy calculated at CCSD(T)/TZVP
 hartrees
Energy at 0K-206.119700
Energy at 298.15K-206.129925
HF Energy-205.353367
Nuclear repulsion energy137.634762
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)/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 A 3567 3433        
2 A 3468 3338        
3 A 3079 2963        
4 A 1643 1581        
5 A 1366 1315        
6 A 958 923        
7 A 874 841        
8 A 567 545        
9 A 338 325        
10 E 3568 3434        
10 E 3568 3434        
11 E 3472 3342        
11 E 3472 3342        
12 E 1652 1590        
12 E 1651 1590        
13 E 1433 1379        
13 E 1433 1379        
14 E 1240 1193        
14 E 1240 1193        
15 E 1056 1017        
15 E 1056 1017        
16 E 924 890        
16 E 924 889        
17 E 451 434        
17 E 451 434        
18 E 282 271        
18 E 281 270        

Unscaled Zero Point Vibrational Energy (zpe) 22005.9 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 21180.7 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 CCSD(T)/TZVP
ABC
0.29140 0.29140 0.16756

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

Point Group is C3

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.376
H2 0.000 0.000 1.470
N3 0.000 1.397 -0.053
N4 1.210 -0.698 -0.053
N5 -1.210 -0.698 -0.053
H6 0.891 1.819 0.198
H7 1.130 -1.681 0.198
H8 -2.021 -0.138 0.198
H9 -0.075 1.436 -1.068
H10 1.281 -0.653 -1.068
H11 -1.206 -0.783 -1.068

Atom - Atom Distances (Å)
  C1 H2 N3 N4 N5 H6 H7 H8 H9 H10 H11
C11.09411.46131.46131.46132.03332.03332.03332.03822.03822.0382
H21.09412.06692.06692.06692.39212.39212.39212.91772.91772.9177
N31.46132.06692.41922.41921.01753.28832.54961.01872.62182.6897
N41.46132.06692.41922.41922.54961.01753.28832.68971.01872.6218
N51.46132.06692.41922.41923.28832.54961.01752.62182.68971.0187
H62.03332.39211.01752.54963.28833.50823.50821.63782.80463.5733
H72.03332.39213.28831.01752.54963.50823.50813.57331.63782.8046
H82.03332.39212.54963.28831.01753.50823.50812.80463.57331.6378
H92.03822.91771.01872.68972.62181.63783.57332.80462.49022.4902
H102.03822.91772.62181.01872.68972.80461.63783.57332.49022.4902
H112.03822.91772.68972.62181.01873.57332.80461.63782.49022.4902

picture of triaminomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H6 108.907 C1 N3 H9 109.241
C1 N4 H7 108.907 C1 N4 H10 109.241
C1 N5 H8 108.907 C1 N5 H11 109.241
H2 C1 N3 107.092 H2 C1 N4 107.092
H2 C1 N5 107.092 N3 C1 N4 111.742
N3 C1 N5 111.742 N4 C1 N5 111.742
H6 N3 H9 107.091 H7 N4 H10 107.091
H8 N5 H11 107.091
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability