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

using model chemistry: MP2=FULL/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-190.022900
Energy at 298.15K-190.033378
Nuclear repulsion energy137.612036
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/6-31G(2df,p)
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 3590 3374 0.01      
2 A 3206 3013 1.07      
3 A 3167 2977 13.22      
4 A 3083 2898 66.20      
5 A 1571 1477 2.30      
6 A 1558 1464 0.03      
7 A 1530 1438 0.03      
8 A 1477 1388 0.24      
9 A 1294 1216 13.95      
10 A 1185 1114 0.48      
11 A 1162 1092 0.26      
12 A 965 907 19.10      
13 A 767 721 134.01      
14 A 347 326 7.73      
15 A 332 312 1.29      
16 A 185 173 0.77      
17 B 3608 3391 4.61      
18 B 3206 3013 30.45      
19 B 3165 2975 43.39      
20 B 3071 2887 6.80      
21 B 1559 1465 11.23      
22 B 1528 1437 15.30      
23 B 1471 1382 0.29      
24 B 1461 1373 0.41      
25 B 1197 1125 3.74      
26 B 1163 1093 20.15      
27 B 1057 993 0.37      
28 B 808 759 33.88      
29 B 511 481 2.38      
30 B 235 221 0.93      

Unscaled Zero Point Vibrational Energy (zpe) 24729.0 cm-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 23242.8 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/6-31G(2df,p)
ABC
0.49396 0.19094 0.15609

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.159 0.692 -0.689
N2 0.159 -0.692 -0.689
C3 0.159 1.417 0.532
C4 -0.159 -1.417 0.532
H5 -1.150 0.756 -0.881
H6 1.150 -0.756 -0.881
H7 -0.095 2.464 0.375
H8 -0.358 1.072 1.433
H9 1.232 1.356 0.709
H10 0.095 -2.464 0.375
H11 0.358 -1.072 1.433
H12 -1.232 -1.356 0.709

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.41911.45492.43631.01171.96082.06902.16562.08153.34052.80782.7026
N21.41912.43631.45491.96081.01173.34052.80782.70262.06902.16562.0815
C31.45492.43632.85092.03532.77461.08931.09451.09003.88472.65473.1073
C42.43631.45492.85092.77462.03533.88472.65473.10731.08931.09451.0900
H51.01171.96082.03532.77462.75252.36832.46602.92623.67423.31222.6454
H61.96081.01172.77462.03532.75253.67423.31222.64542.36832.46602.9262
H72.06903.34051.08933.88472.36833.67421.76811.76074.93263.71934.0006
H82.16562.80781.09452.65472.46603.31221.76811.76993.71932.26102.6810
H92.08152.70261.09003.10732.92622.64541.76071.76994.00062.68103.6651
H103.34052.06903.88471.08933.67422.36834.93263.71934.00061.76811.7607
H112.80782.16562.65471.09453.31222.46603.71932.26102.68101.76811.7699
H122.70262.08153.10731.09002.64542.92624.00062.68103.66511.76071.7699

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 115.914 N1 N2 H6 106.327
N1 C3 H7 107.957 N1 C3 H8 115.581
N1 C3 H9 108.905 N2 N1 C3 115.914
N2 N1 H5 106.327 N2 C4 H10 107.957
N2 C4 H11 115.581 N2 C4 H12 108.905
C3 N1 H5 109.899 C4 N2 H6 109.899
H7 C3 H8 108.122 H7 C3 H9 107.789
H8 C3 H9 108.237 H10 C4 H11 108.122
H10 C4 H12 107.789 H11 C4 H12 108.237
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability