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All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3 1A
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-205.946163
Energy at 298.15K-205.956414
HF Energy-205.264802
Nuclear repulsion energy137.243829
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 MP4/6-31G*
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 3526 3367        
2 A 3422 3267        
3 A 3080 2940        
4 A 1700 1623        
5 A 1403 1340        
6 A 998 953        
7 A 890 850        
8 A 560 535        
9 A 319 305        
10 E 3526 3367        
10 E 3526 3367        
11 E 3426 3271        
11 E 3426 3271        
12 E 1712 1635        
12 E 1712 1634        
13 E 1449 1383        
13 E 1449 1383        
14 E 1253 1197        
14 E 1253 1197        
15 E 1080 1031        
15 E 1080 1031        
16 E 967 924        
16 E 967 923        
17 E 447 427        
17 E 447 427        
18 E 304 290        
18 E 304 290        

Unscaled Zero Point Vibrational Energy (zpe) 22112.1 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 21112.6 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 MP4/6-31G*
ABC
0.28980 0.28980 0.16683

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

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 1.824 0.244
H7 1.138 -1.677 0.244
H8 -2.021 -0.147 0.244
H9 0.015 1.428 -1.082
H10 1.229 -0.727 -1.082
H11 -1.244 -0.701 -1.082

Atom - Atom Distances (Å)
  C1 H2 N3 N4 N5 H6 H7 H8 H9 H10 H11
C11.09931.46431.46431.46432.03072.03072.03072.03572.03572.0357
H21.09932.07092.07092.07092.36812.36812.36812.92292.92292.9229
N31.46432.07092.42672.42671.02423.29542.56401.02602.66252.6489
N41.46432.07092.42672.42672.56401.02423.29542.64891.02602.6625
N51.46432.07092.42672.42673.29542.56401.02422.66252.64891.0260
H62.03072.36811.02422.56403.29543.51053.51051.63362.89563.5577
H72.03072.36813.29541.02422.56403.51053.51053.55771.63362.8956
H82.03072.36812.56403.29541.02423.51053.51052.89563.55771.6336
H92.03572.92291.02602.64892.66251.63363.55772.89562.47272.4727
H102.03572.92292.66251.02602.64892.89561.63363.55772.47272.4727
H112.03572.92292.64892.66251.02603.55772.89561.63362.47272.4727

picture of triaminomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H6 108.069 C1 N3 H9 108.378
C1 N4 H7 108.069 C1 N4 H10 108.378
C1 N5 H8 108.069 C1 N5 H11 108.378
H2 C1 N3 106.902 H2 C1 N4 106.902
H2 C1 N5 106.902 N3 C1 N4 111.914
N3 C1 N5 111.914 N4 C1 N5 111.914
H6 N3 H9 105.649 H7 N4 H10 105.649
H8 N5 H11 105.649
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability