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All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: MP4/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-206.250025
Energy at 298.15K-206.260123
HF Energy-205.360007
Nuclear repulsion energy137.730828
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/cc-pVTZ
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 3554 3445        
2 A 3457 3350        
3 A 3064 2970        
4 A 1639 1589        
5 A 1360 1318        
6 A 948 919        
7 A 864 837        
8 A 551 534        
9 A 301 292        
10 E 3554 3445        
10 E 3553 3444        
11 E 3461 3355        
11 E 3461 3355        
12 E 1649 1598        
12 E 1649 1598        
13 E 1418 1375        
13 E 1418 1375        
14 E 1228 1190        
14 E 1228 1190        
15 E 1053 1020        
15 E 1053 1020        
16 E 918 890        
16 E 917 889        
17 E 438 425        
17 E 438 424        
18 E 264 256        
18 E 264 256        

Unscaled Zero Point Vibrational Energy (zpe) 21851.7 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 21178.6 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/cc-pVTZ
ABC
0.29164 0.29164 0.16767

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is C3

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.373
H2 0.000 0.000 1.466
N3 0.000 1.398 -0.053
N4 1.210 -0.699 -0.053
N5 -1.210 -0.699 -0.053
H6 0.889 1.814 0.209
H7 1.126 -1.677 0.209
H8 -2.016 -0.137 0.209
H9 -0.034 1.427 -1.070
H10 1.252 -0.684 -1.070
H11 -1.219 -0.743 -1.070

Atom - Atom Distances (Å)
  C1 H2 N3 N4 N5 H6 H7 H8 H9 H10 H11
C11.09271.46121.46121.46122.02692.02692.02692.02982.02982.0298
H21.09272.06432.06432.06432.37932.37932.37932.91012.91012.9101
N31.46122.06432.42062.42061.01653.28502.54671.01782.63342.6644
N41.46122.06432.42062.42062.54671.01653.28502.66441.01782.6334
N51.46122.06432.42062.42063.28502.54671.01652.63342.66441.0178
H62.02692.37931.01652.54673.28503.49923.49921.62452.82993.5519
H72.02692.37933.28501.01652.54673.49923.49923.55191.62452.8299
H82.02692.37932.54673.28501.01653.49923.49922.82993.55191.6245
H92.02982.91011.01782.66442.63341.62453.55192.82992.47162.4716
H102.02982.91012.63341.01782.66442.82991.62453.55192.47162.4716
H112.02982.91012.66442.63341.01783.55192.82991.62452.47162.4716

picture of triaminomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H6 108.449 C1 N3 H9 108.604
C1 N4 H7 108.449 C1 N4 H10 108.604
C1 N5 H8 108.449 C1 N5 H11 108.604
H2 C1 N3 106.977 H2 C1 N4 106.977
H2 C1 N5 106.977 N3 C1 N4 111.846
N3 C1 N5 111.846 N4 C1 N5 111.846
H6 N3 H9 105.983 H7 N4 H10 105.983
H8 N5 H11 105.983
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability