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All results from a given calculation for CH3NHNHCH3 (dimethyl hydrazine)

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 C2 1A
Energy calculated at MP2=FULL/STO-3G
 hartrees
Energy at 0K-187.112118
Energy at 298.15K-187.122325
Nuclear repulsion energy132.935135
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 A 3638 3234 0.18      
2 A 3546 3152 0.06      
3 A 3521 3130 7.18      
4 A 3350 2978 8.66      
5 A 1739 1546 0.22      
6 A 1713 1523 0.00      
7 A 1680 1493 0.01      
8 A 1618 1438 0.12      
9 A 1407 1251 18.79      
10 A 1239 1101 1.41      
11 A 1196 1063 1.67      
12 A 1041 925 20.15      
13 A 848 753 33.11      
14 A 363 323 1.00      
15 A 306 272 2.12      
16 A 159 141 2.20      
17 B 3655 3249 17.73      
18 B 3546 3152 1.74      
19 B 3518 3127 5.30      
20 B 3346 2974 0.96      
21 B 1725 1534 1.58      
22 B 1713 1523 9.89      
23 B 1605 1427 7.71      
24 B 1550 1378 3.03      
25 B 1250 1111 4.09      
26 B 1212 1077 21.46      
27 B 1096 974 2.97      
28 B 940 836 21.82      
29 B 526 468 2.94      
30 B 227 202 0.33      

Unscaled Zero Point Vibrational Energy (zpe) 26635.8 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 23676.6 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 MP2=FULL/STO-3G
ABC
0.44769 0.18130 0.14710

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.173 0.730 -0.743
N2 0.173 -0.730 -0.743
C3 0.173 1.445 0.559
C4 -0.173 -1.445 0.559
H5 -1.236 0.711 -0.763
H6 1.236 -0.711 -0.763
H7 -0.067 2.515 0.418
H8 -0.371 1.081 1.453
H9 1.260 1.351 0.743
H10 0.067 -2.515 0.418
H11 0.371 -1.081 1.453
H12 -1.260 -1.351 0.743

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.50111.52552.53521.06312.01592.13222.23282.15603.45542.89822.7783
N21.50112.53521.52552.01591.06313.45542.89822.77832.13222.23282.1560
C31.52552.53522.91082.06722.74291.10581.10861.10583.96402.68663.1470
C42.53521.52552.91082.74292.06723.96402.68663.14701.10581.10861.1058
H51.06312.01592.06722.74292.85202.45302.40702.98443.67423.27152.5528
H62.01591.06312.74292.06722.85203.67423.27152.55282.45302.40702.9844
H72.13223.45541.10583.96402.45303.67421.79441.79515.03203.76734.0584
H82.23282.89821.10862.68662.40703.27151.79441.79933.76732.28562.6841
H92.15602.77831.10583.14702.98442.55281.79511.79934.05842.68413.6938
H103.45542.13223.96401.10583.67422.45305.03203.76734.05841.79441.7951
H112.89822.23282.68661.10863.27152.40703.76732.28562.68411.79441.7993
H122.77832.15603.14701.10582.55282.98444.05842.68413.69381.79511.7993

picture of dimethyl hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 C4 113.787 N1 N2 H6 102.309
N1 C3 H7 107.185 N1 C3 H8 114.999
N1 C3 H9 109.002 N2 N1 C3 113.787
N2 N1 H5 102.309 N2 C4 H10 107.185
N2 C4 H11 114.999 N2 C4 H12 109.002
C3 N1 H5 104.570 C4 N2 H6 104.570
H7 C3 H8 108.264 H7 C3 H9 108.526
H8 C3 H9 108.694 H10 C4 H11 108.264
H10 C4 H12 108.526 H11 C4 H12 108.694
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability