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

using model chemistry: CCD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/cc-pVDZ
 hartrees
Energy at 0K-188.720461
Energy at 298.15K-188.727837
HF Energy-188.061968
Nuclear repulsion energy121.799666
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 CCD/cc-pVDZ
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 3192 3054 1.74      
2 A1 3061 2929 13.60      
3 A1 1699 1626 8.49      
4 A1 1480 1416 0.27      
5 A1 1416 1355 11.67      
6 A1 1106 1058 2.71      
7 A1 914 875 0.46      
8 A1 380 364 0.61      
9 A2 3144 3008 0.00      
10 A2 1491 1427 0.00      
11 A2 1087 1040 0.00      
12 A2 468 448 0.00      
13 A2 29 28 0.00      
14 B1 3143 3007 35.13      
15 B1 1512 1447 17.70      
16 B1 950 909 3.87      
17 B1 221 211 0.37      
18 B2 3191 3053 32.06      
19 B2 3059 2926 3.51      
20 B2 1468 1404 9.80      
21 B2 1397 1337 3.54      
22 B2 1191 1139 17.33      
23 B2 1005 962 7.82      
24 B2 629 602 0.40      

Unscaled Zero Point Vibrational Energy (zpe) 18617.1 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 17811.0 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 CCD/cc-pVDZ
ABC
0.53633 0.22584 0.16926

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.623 -0.788
N2 0.000 -0.623 -0.788
C3 0.000 1.350 0.505
C4 0.000 -1.350 0.505
H5 0.000 2.426 0.278
H6 0.000 -2.426 0.278
H7 -0.897 1.106 1.104
H8 0.897 1.106 1.104
H9 0.897 -1.106 1.104
H10 -0.897 -1.106 1.104

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.24701.48372.35962.09433.23042.14932.14932.71612.7161
N21.24702.35961.48373.23042.09432.71612.71612.14932.1493
C31.48372.35962.69961.09973.78241.10551.10552.68192.6819
C42.35961.48372.69963.78241.09972.68192.68191.10551.1055
H52.09433.23041.09973.78244.85151.79681.79683.73613.7361
H63.23042.09433.78241.09974.85153.73613.73611.79681.7968
H72.14932.71611.10552.68191.79683.73611.79312.84722.2116
H82.14932.71611.10552.68191.79683.73611.79312.21162.8472
H92.71612.14932.68191.10553.73611.79682.84722.21161.7931
H102.71612.14932.68191.10553.73611.79682.21162.84721.7931

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 119.309 N1 C3 H5 107.391
N1 C3 H7 111.376 N1 C3 H8 111.376
N2 N1 C3 119.309 N2 C4 H6 107.391
N2 C4 H9 111.376 N2 C4 H10 111.376
H5 C3 H7 109.138 H5 C3 H8 109.138
H6 C4 H9 109.138 H6 C4 H10 109.138
H7 C3 H8 108.379 H9 C4 H10 108.379
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability