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All results from a given calculation for CH3NH2 (methyl amine)

using model chemistry: CCSD/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD/aug-cc-pVDZ
 hartrees
Energy at 0K-95.603179
Energy at 298.15K 
HF Energy-95.229857
Nuclear repulsion energy41.678638
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 CCSD/aug-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' 3500 3372 1.56      
2 A' 3090 2977 34.38      
3 A' 3008 2898 72.95      
4 A' 1662 1602 18.70      
5 A' 1494 1439 5.23      
6 A' 1451 1398 2.69      
7 A' 1177 1134 8.09      
8 A' 1071 1032 10.75      
9 A' 862 830 121.65      
10 A" 3584 3453 0.43      
11 A" 3126 3011 30.84      
12 A" 1512 1456 3.21      
13 A" 1352 1303 0.06      
14 A" 972 936 0.08      
15 A" 308 297 31.64      

Unscaled Zero Point Vibrational Energy (zpe) 14083.5 cm-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 13568.0 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 CCSD/aug-cc-pVDZ
ABC
3.38981 0.74912 0.72095

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.052 0.710 0.000
N2 0.052 -0.765 0.000
H3 -0.954 1.177 0.000
H4 0.597 1.069 0.889
H5 0.597 1.069 -0.889
H6 -0.457 -1.112 -0.814
H7 -0.457 -1.112 0.814

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.47481.10841.10271.10272.05912.0591
N21.47482.18652.10932.10931.02051.0205
H31.10842.18651.79051.79052.47932.4793
H41.10272.10931.79051.77722.96042.4232
H51.10272.10931.79051.77722.42322.9604
H62.05911.02052.47932.96042.42321.6274
H72.05911.02052.47932.42322.96041.6274

picture of methyl amine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H6 109.877 C1 N2 H7 109.877
N2 C1 H3 114.913 N2 C1 H4 108.989
N2 C1 H5 108.989 H3 C1 H4 108.152
H3 C1 H5 108.152 H4 C1 H5 107.394
H6 N2 H7 105.754
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability