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

using model chemistry: MP2=FULL/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-189.892310
Energy at 298.15K-189.902778
Nuclear repulsion energy136.628105
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/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 A 3534 3359 0.06      
2 A 3185 3027 2.01      
3 A 3140 2985 17.90      
4 A 3052 2901 86.00      
5 A 1549 1472 1.01      
6 A 1521 1446 1.10      
7 A 1494 1420 0.04      
8 A 1446 1375 0.00      
9 A 1276 1212 15.87      
10 A 1170 1112 0.47      
11 A 1143 1086 0.47      
12 A 953 906 20.60      
13 A 766 728 124.31      
14 A 344 327 8.02      
15 A 330 313 0.09      
16 A 185 176 1.08      
17 B 3551 3375 1.10      
18 B 3185 3027 43.80      
19 B 3138 2983 61.76      
20 B 3039 2888 9.33      
21 B 1522 1446 10.86      
22 B 1485 1411 16.59      
23 B 1449 1377 0.30      
24 B 1433 1362 0.92      
25 B 1179 1120 2.14      
26 B 1146 1089 19.36      
27 B 1044 992 0.65      
28 B 819 778 31.94      
29 B 512 487 2.26      
30 B 237 225 0.87      

Unscaled Zero Point Vibrational Energy (zpe) 24412.4 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 23201.5 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/cc-pVDZ
ABC
0.48932 0.18772 0.15410

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.162 0.695 -0.693
N2 0.162 -0.695 -0.693
C3 0.162 1.429 0.531
C4 -0.162 -1.429 0.531
H5 -1.170 0.744 -0.857
H6 1.170 -0.744 -0.857
H7 -0.103 2.485 0.372
H8 -0.345 1.082 1.452
H9 1.251 1.378 0.700
H10 0.103 -2.485 0.372
H11 0.345 -1.082 1.452
H12 -1.251 -1.378 0.700

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.42731.46312.45091.02201.96762.08392.18762.09843.36442.83132.7244
N21.42732.45091.46311.96761.02203.36442.83132.72442.08392.18762.0984
C31.46312.45092.87562.04152.76781.10121.10771.10273.91782.68053.1466
C42.45091.46312.87562.76782.04153.91782.68053.14661.10121.10771.1027
H51.02201.96762.04152.76782.77262.38312.47542.94693.68233.31052.6332
H61.96761.02202.76782.04152.77263.68233.31052.63322.38312.47542.9469
H72.08393.36441.10123.91782.38313.68231.78801.77984.97533.75424.0434
H82.18762.83131.10772.68052.47543.31051.78801.78833.75422.27062.7268
H92.09842.72441.10273.14662.94692.63321.77981.78834.04342.72683.7214
H103.36442.08393.91781.10123.68232.38314.97533.75424.04341.78801.7798
H112.83132.18762.68051.10773.31052.47543.75422.27062.72681.78801.7883
H122.72442.09843.14661.10272.63322.94694.04342.72683.72141.77981.7883

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 115.975 N1 N2 H6 105.709
N1 C3 H7 107.882 N1 C3 H8 115.944
N1 C3 H9 108.930 N2 N1 C3 115.975
N2 N1 H5 105.709 N2 C4 H10 107.882
N2 C4 H11 115.944 N2 C4 H12 108.930
C3 N1 H5 109.186 C4 N2 H6 109.186
H7 C3 H8 108.088 H7 C3 H9 107.721
H8 C3 H9 108.002 H10 C4 H11 108.088
H10 C4 H12 107.721 H11 C4 H12 108.002
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability