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All results from a given calculation for CH3NNCH3 ((Z)-1,2-Dimethyldiazene)

using model chemistry: MP2=FULL/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2=FULL/STO-3G
 hartrees
Energy at 0K-185.961542
Energy at 298.15K-185.968864
HF Energy-185.703254
Nuclear repulsion energy117.255371
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 MP2=FULL/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3557 3162 0.01      
2 A1 3354 2982 0.03      
3 A1 1690 1502 0.11      
4 A1 1575 1400 3.63      
5 A1 1385 1231 0.44      
6 A1 1159 1031 4.66      
7 A1 913 812 1.22      
8 A1 381 338 0.04      
9 A2 3533 3141 0.00      
10 A2 1703 1514 0.00      
11 A2 1152 1024 0.00      
12 A2 442 393 0.00      
13 A2 130 115 0.00      
14 B1 3533 3140 2.34      
15 B1 1718 1528 8.24      
16 B1 1038 923 3.36      
17 B1 253 225 0.18      
18 B2 3556 3161 0.80      
19 B2 3352 2980 0.44      
20 B2 1688 1500 2.89      
21 B2 1558 1385 6.54      
22 B2 1254 1115 3.05      
23 B2 1034 919 6.97      
24 B2 622 553 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 20290.5 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 18036.2 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 MP2=FULL/STO-3G
ABC
0.48173 0.21379 0.15711

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.672 0.839
N2 0.000 -0.672 0.839
C3 0.000 1.379 -0.544
C4 0.000 -1.379 -0.544
H5 0.000 2.466 -0.348
H6 0.000 -2.466 -0.348
H7 0.901 1.115 -1.129
H8 -0.901 1.115 -1.129
H9 -0.901 -1.115 -1.129
H10 0.901 -1.115 -1.129

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.34431.55302.47392.15053.35472.20912.20912.80672.8067
N21.34432.47391.55303.35472.15052.80672.80672.20912.2091
C31.55302.47392.75871.10413.85011.10641.10642.71582.7158
C42.47391.55302.75873.85011.10412.71582.71581.10641.1064
H52.15053.35471.10413.85014.93161.80201.80203.77413.7741
H63.35472.15053.85011.10414.93163.77413.77411.80201.8020
H72.20912.80671.10642.71581.80203.77411.80202.86702.2298
H82.20912.80671.10642.71581.80203.77411.80202.22982.8670
H92.80672.20912.71581.10643.77411.80202.86702.22981.8020
H102.80672.20912.71581.10643.77411.80202.22982.86701.8020

picture of (Z)-1,2-Dimethyldiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 C4 117.089 N1 C3 H5 106.845
N1 C3 H7 111.225 N1 C3 H8 111.225
N2 N1 C3 117.089 N2 C4 H6 106.845
N2 C4 H9 111.225 N2 C4 H10 111.225
H5 C3 H7 109.222 H5 C3 H8 109.222
H6 C4 H9 109.222 H6 C4 H10 109.222
H7 C3 H8 109.048 H9 C4 H10 109.048
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability