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All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: B1B95/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3 1A
Energy calculated at B1B95/3-21G
 hartrees
Energy at 0K-205.302940
Energy at 298.15K-205.312867
HF Energy-205.302940
Nuclear repulsion energy136.841435
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 B1B95/3-21G
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 3532 3379 1.97      
2 A 3417 3269 8.60      
3 A 3112 2977 35.03      
4 A 1706 1632 49.58      
5 A 1366 1306 2.68      
6 A 907 868 16.79      
7 A 762 729 16.14      
8 A 539 516 25.44      
9 A 310 297 72.14      
10 E 3531 3378 0.21      
10 E 3531 3378 0.21      
11 E 3421 3273 2.08      
11 E 3421 3273 2.08      
12 E 1710 1636 18.50      
12 E 1710 1636 18.50      
13 E 1422 1360 17.43      
13 E 1422 1360 17.43      
14 E 1225 1172 46.44      
14 E 1225 1172 46.43      
15 E 1039 994 36.18      
15 E 1039 994 36.16      
16 E 754 721 332.59      
16 E 754 721 332.58      
17 E 418 400 65.38      
17 E 418 400 65.38      
18 E 273 261 32.63      
18 E 273 261 32.63      

Unscaled Zero Point Vibrational Energy (zpe) 21618.5 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 20682.4 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 B1B95/3-21G
ABC
0.28782 0.28782 0.16566

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G

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 1.466
N3 0.000 1.400 -0.059
N4 1.212 -0.700 -0.059
N5 -1.212 -0.700 -0.059
H6 0.846 1.880 0.255
H7 1.205 -1.672 0.255
H8 -2.051 -0.207 0.255
H9 -0.082 1.472 -1.077
H10 1.316 -0.665 -1.077
H11 -1.234 -0.807 -1.077

Atom - Atom Distances (Å)
  C1 H2 N3 N4 N5 H6 H7 H8 H9 H10 H11
C11.09121.46581.46581.46582.06472.06472.06472.06942.06942.0694
H21.09122.07062.07062.07062.39062.39062.39062.93982.93982.9398
N31.46582.07062.42492.42491.02193.31512.62461.02382.65162.7258
N41.46582.07062.42492.42492.62461.02193.31512.72581.02382.6516
N51.46582.07062.42492.42493.31512.62461.02192.65162.72581.0238
H62.06472.39061.02192.62463.31513.57013.57011.67422.91053.6495
H72.06472.39063.31511.02192.62463.57013.57013.64951.67422.9105
H82.06472.39062.62463.31511.02193.57013.57012.91053.64951.6742
H92.06942.93981.02382.72582.65161.67423.64952.91052.55352.5535
H102.06942.93982.65161.02382.72582.91051.67423.64952.55352.5535
H112.06942.93982.72582.65161.02383.64952.91051.67422.55352.5535

picture of triaminomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H6 110.922 C1 N3 H9 111.205
C1 N4 H7 110.922 C1 N4 H10 111.205
C1 N5 H8 110.922 C1 N5 H11 111.205
H2 C1 N3 107.235 H2 C1 N4 107.235
H2 C1 N5 107.235 N3 C1 N4 111.612
N3 C1 N5 111.612 N4 C1 N5 111.612
H6 N3 H9 109.854 H7 N4 H10 109.854
H8 N5 H11 109.854
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.180      
2 H 0.248      
3 N -0.684      
4 N -0.684      
5 N -0.684      
6 H 0.284      
7 H 0.284      
8 H 0.284      
9 H 0.257      
10 H 0.257      
11 H 0.257      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -1.916 1.916
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.486 0.000 0.000
y 0.000 -26.486 0.000
z 0.000 0.000 -21.466
Traceless
 xyz
x -2.510 0.000 0.000
y 0.000 -2.510 0.000
z 0.000 0.000 5.020
Polar
3z2-r210.039
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.273 0.000 0.000
y 0.000 4.273 0.000
z 0.000 0.000 4.333


<r2> (average value of r2) Å2
<r2> 82.669
(<r2>)1/2 9.092