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All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: QCISD(T)/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 QCISD(T)/cc-pVTZ
 hartrees
Energy at 0K-206.248215
Energy at 298.15K-206.258320
HF Energy-205.360133
Nuclear repulsion energy137.768351
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)/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 3553 3371        
2 A 3461 3283        
3 A 3062 2905        
4 A 1643 1559        
5 A 1363 1293        
6 A 949 901        
7 A 867 823        
8 A 552 524        
9 A 301 285        
10 E 3554 3372        
10 E 3554 3371        
11 E 3465 3287        
11 E 3465 3287        
12 E 1653 1568        
12 E 1653 1568        
13 E 1422 1349        
13 E 1422 1349        
14 E 1231 1168        
14 E 1231 1167        
15 E 1056 1001        
15 E 1056 1001        
16 E 921 874        
16 E 920 873        
17 E 439 417        
17 E 439 416        
18 E 264 251        
18 E 264 250        

Unscaled Zero Point Vibrational Energy (zpe) 21880.2 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 20755.6 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 QCISD(T)/cc-pVTZ
ABC
0.29179 0.29179 0.16777

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/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 1.397 -0.054
N4 1.210 -0.698 -0.054
N5 -1.210 -0.698 -0.054
H6 0.888 1.814 0.210
H7 1.127 -1.676 0.210
H8 -2.015 -0.138 0.210
H9 -0.035 1.427 -1.070
H10 1.253 -0.684 -1.070
H11 -1.219 -0.744 -1.070

Atom - Atom Distances (Å)
  C1 H2 N3 N4 N5 H6 H7 H8 H9 H10 H11
C11.09261.46071.46071.46072.02682.02682.02682.03002.03002.0300
H21.09262.06402.06402.06402.37892.37892.37892.91002.91002.9100
N31.46072.06402.41962.41961.01613.28412.54701.01742.63302.6646
N41.46072.06402.41962.41962.54701.01613.28412.66461.01742.6330
N51.46072.06402.41962.41963.28412.54701.01612.63302.66461.0174
H62.02682.37891.01612.54703.28413.49903.49901.62442.83033.5523
H72.02682.37893.28411.01612.54703.49903.49903.55231.62442.8303
H82.02682.37892.54703.28411.01613.49903.49902.83033.55231.6244
H92.03002.91001.01742.66462.63301.62443.55232.83032.47262.4726
H102.03002.91002.63301.01742.66462.83031.62443.55232.47262.4726
H112.03002.91002.66462.63301.01743.55232.83031.62442.47262.4726

picture of triaminomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H6 108.496 C1 N3 H9 108.677
C1 N4 H7 108.496 C1 N4 H10 108.677
C1 N5 H8 108.496 C1 N5 H11 108.677
H2 C1 N3 106.989 H2 C1 N4 106.989
H2 C1 N5 106.989 N3 C1 N4 111.835
N3 C1 N5 111.835 N4 C1 N5 111.835
H6 N3 H9 106.034 H7 N4 H10 106.034
H8 N5 H11 106.034
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability