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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: MP2=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 MP2=FULL/3-21G
 hartrees
Energy at 0K-639.468947
Energy at 298.15K-639.476154
HF Energy-638.930468
Nuclear repulsion energy261.764051
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/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' 3382 3229 18.36      
2 A' 3253 3106 0.32      
3 A' 3138 2996 0.04      
4 A' 1658 1583 36.23      
5 A' 1538 1469 12.13      
6 A' 1437 1372 7.57      
7 A' 1067 1019 65.94      
8 A' 997 952 82.48      
9 A' 917 875 100.13      
10 A' 660 630 62.26      
11 A' 594 567 186.61      
12 A' 439 419 12.37      
13 A' 370 353 55.42      
14 A' 260 248 3.02      
15 A" 3513 3355 23.27      
16 A" 3258 3111 0.42      
17 A" 1548 1478 10.37      
18 A" 1246 1189 106.22      
19 A" 1063 1015 14.07      
20 A" 1013 968 0.13      
21 A" 320 305 0.12      
22 A" 254 243 11.42      
23 A" 179 171 0.68      
24 A" 144 138 59.21      

Unscaled Zero Point Vibrational Energy (zpe) 16124.1 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 15395.3 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/3-21G
ABC
0.13478 0.13034 0.12996

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.542 1.663 0.000
S2 -0.119 -0.143 0.000
N3 1.660 0.029 0.000
O4 -0.542 -0.812 1.361
O5 -0.542 -0.812 -1.361
H6 -1.627 1.757 0.000
H7 -0.099 2.086 0.900
H8 -0.099 2.086 -0.900
H9 2.022 -0.421 0.851
H10 2.022 -0.421 -0.851

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.85442.74182.82402.82401.08901.08841.08843.41153.4115
S21.85441.78731.57431.57432.42522.40352.40352.32072.3207
N32.74181.78732.72162.72163.71322.85202.85201.02841.0284
O42.82401.57432.72162.72203.10262.96733.70172.64303.4087
O52.82401.57432.72162.72203.10263.70172.96733.40872.6430
H61.08902.42523.71323.10263.10261.80331.80334.33344.3334
H71.08842.40352.85202.96733.70171.80331.79923.28383.7210
H81.08842.40352.85203.70172.96731.80331.79923.72103.2838
H93.41152.32071.02842.64303.40874.33343.28383.72101.7023
H103.41152.32071.02843.40872.64304.33343.72103.28381.7023

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 97.661 C1 S2 O4 110.637
C1 S2 O5 110.637 S2 C1 H6 108.131
S2 C1 H7 106.602 S2 C1 H8 106.602
S2 N3 H9 107.954 S2 N3 H10 107.954
N3 S2 O4 107.947 N3 S2 O5 107.947
O4 S2 O5 119.655 H6 C1 H7 111.833
H6 C1 H8 111.833 H7 C1 H8 111.498
H9 N3 H10 111.711
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability