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All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: MP4=FULL/6-311G**

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=FULL/6-311G**
 hartrees
Energy at 0K-206.181285
Energy at 298.15K-206.191540
HF Energy-205.336796
Nuclear repulsion energy137.652233
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=FULL/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 3568 3431        
2 A 3472 3339        
3 A 3073 2955        
4 A 1639 1576        
5 A 1376 1323        
6 A 972 935        
7 A 887 853        
8 A 560 539        
9 A 326 314        
10 E 3568 3431        
10 E 3567 3430        
11 E 3476 3342        
11 E 3475 3342        
12 E 1651 1588        
12 E 1651 1588        
13 E 1434 1379        
13 E 1434 1379        
14 E 1246 1198        
14 E 1246 1198        
15 E 1069 1028        
15 E 1069 1028        
16 E 944 908        
16 E 943 907        
17 E 444 427        
17 E 444 426        
18 E 298 286        
18 E 297 286        

Unscaled Zero Point Vibrational Energy (zpe) 22065.1 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 21215.6 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=FULL/6-311G**
ABC
0.29149 0.29149 0.16779

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311G**

Point Group is C3

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.375
H2 0.000 0.000 1.473
N3 0.000 1.398 -0.054
N4 1.210 -0.699 -0.054
N5 -1.210 -0.699 -0.054
H6 0.893 1.811 0.210
H7 1.122 -1.679 0.210
H8 -2.015 -0.132 0.210
H9 -0.029 1.418 -1.074
H10 1.242 -0.683 -1.074
H11 -1.213 -0.734 -1.074

Atom - Atom Distances (Å)
  C1 H2 N3 N4 N5 H6 H7 H8 H9 H10 H11
C11.09791.46211.46211.46212.02592.02592.02592.02722.02722.0272
H21.09792.07012.07012.07012.38152.38152.38152.91482.91482.9148
N31.46212.07012.42092.42091.01893.28532.54341.02032.62942.6564
N41.46212.07012.42092.42092.54341.01893.28532.65641.02032.6294
N51.46212.07012.42092.42093.28532.54341.01892.62942.65641.0203
H62.02592.38151.01892.54343.28533.49723.49721.62922.82683.5442
H72.02592.38153.28531.01892.54343.49723.49723.54421.62922.8268
H82.02592.38152.54343.28531.01893.49723.49722.82683.54421.6292
H92.02722.91481.02032.65642.62941.62923.54422.82682.45582.4558
H102.02722.91482.62941.02032.65642.82681.62923.54422.45582.4558
H112.02722.91482.65642.62941.02033.54422.82681.62922.45582.4558

picture of triaminomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H6 108.152 C1 N3 H9 108.175
C1 N4 H7 108.152 C1 N4 H10 108.175
C1 N5 H8 108.152 C1 N5 H11 108.175
H2 C1 N3 107.066 H2 C1 N4 107.066
H2 C1 N5 107.066 N3 C1 N4 111.765
N3 C1 N5 111.765 N4 C1 N5 111.765
H6 N3 H9 106.053 H7 N4 H10 106.053
H8 N5 H11 106.053
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability