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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: B2PLYP=FULL/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULL/3-21G*
 hartrees
Energy at 0K-640.800504
Energy at 298.15K-640.808233
HF Energy-640.598273
Nuclear repulsion energy277.483085
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 B2PLYP=FULL/3-21G*
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' 3515 3515 41.13      
2 A' 3184 3184 1.98      
3 A' 3101 3101 0.93      
4 A' 1658 1658 60.85      
5 A' 1547 1547 7.51      
6 A' 1460 1460 17.23      
7 A' 1175 1175 172.20      
8 A' 1048 1048 29.31      
9 A' 922 922 209.31      
10 A' 756 756 45.65      
11 A' 518 518 109.16      
12 A' 480 480 31.43      
13 A' 419 419 231.39      
14 A' 309 309 0.43      
15 A" 3646 3646 49.16      
16 A" 3195 3195 2.63      
17 A" 1549 1549 3.96      
18 A" 1417 1417 196.66      
19 A" 1077 1077 3.31      
20 A" 1021 1021 0.00      
21 A" 427 427 0.63      
22 A" 338 338 2.39      
23 A" 248 248 0.00      
24 A" 175 175 13.52      

Unscaled Zero Point Vibrational Energy (zpe) 16592.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16592.5 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 B2PLYP=FULL/3-21G*
ABC
0.15512 0.14633 0.14364

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.659 -0.054 0.000
S2 0.117 -0.136 0.000
N3 0.538 1.457 0.000
O4 0.538 -0.705 1.279
O5 0.538 -0.705 -1.279
H6 -2.054 -1.072 0.000
H7 -2.003 0.469 0.893
H8 -2.003 0.469 -0.893
H9 0.882 1.856 0.868
H10 0.882 1.856 -0.868

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.77792.66742.62452.62451.09161.09021.09023.29543.2954
S21.77791.64821.46151.46152.36422.37842.37842.30382.3038
N32.66741.64822.51182.51183.62212.86972.86971.01481.0148
O42.62451.46152.51182.55712.91402.82593.54272.61653.3591
O52.62451.46152.51182.55712.91403.54272.82593.35912.6165
H61.09162.36423.62212.91402.91401.78121.78124.23644.2364
H71.09022.37842.86972.82593.54271.78121.78533.20143.6534
H81.09022.37842.86973.54272.82591.78121.78533.65343.2014
H93.29542.30381.01482.61653.35914.23643.20143.65341.7355
H103.29542.30381.01483.35912.61654.23643.65343.20141.7355

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 102.190 C1 S2 O4 107.827
C1 S2 O5 107.827 S2 C1 H6 108.575
S2 C1 H7 109.708 S2 C1 H8 109.708
S2 N3 H9 117.814 S2 N3 H10 117.814
N3 S2 O4 107.600 N3 S2 O5 107.600
O4 S2 O5 122.044 H6 C1 H7 109.447
H6 C1 H8 109.447 H7 C1 H8 109.934
H9 N3 H10 117.530
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability