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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: MP2/STO-3G

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/STO-3G
 hartrees
Energy at 0K-634.811321
Energy at 298.15K-634.817323
HF Energy-634.582669
Nuclear repulsion energy252.555152
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/STO-3G
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' 3566 3109 0.68      
2 A' 3460 3017 21.41      
3 A' 3361 2931 9.18      
4 A' 1862 1623 4.74      
5 A' 1668 1454 2.67      
6 A' 1484 1294 5.65      
7 A' 1131 986 41.85      
8 A' 1016 886 11.23      
9 A' 722 629 82.55      
10 A' 693 605 44.71      
11 A' 549 479 157.87      
12 A' 298 260 16.50      
13 A' 259 226 7.49      
14 A' 222 194 2.96      
15 A" 3657 3189 13.30      
16 A" 3571 3113 0.99      
17 A" 1672 1458 2.17      
18 A" 1183 1031 1.39      
19 A" 1024 892 24.77      
20 A" 752 656 57.09      
21 A" 288 252 16.54      
22 A" 208 181 7.84      
23 A" 130 113 31.18      
24 A" 70 61 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 16422.6 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 14318.9 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/STO-3G
ABC
0.12537 0.12083 0.12080

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.547 1.701 0.000
S2 -0.152 -0.163 0.000
N3 1.755 0.123 0.000
O4 -0.547 -0.846 1.417
O5 -0.547 -0.846 -1.417
H6 -1.644 1.826 0.000
H7 -0.104 2.144 0.907
H8 -0.104 2.144 -0.907
H9 2.022 -0.517 0.820
H10 2.022 -0.517 -0.820

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.90482.79082.91442.91441.10351.10291.10293.49133.4913
S21.90481.92861.62171.62172.48562.47972.47972.35052.3505
N32.79081.92862.87142.87143.80122.89232.89231.07351.0735
O42.91441.62172.87142.83333.21713.06603.81332.65803.4219
O52.91441.62172.87142.83333.21713.81333.06603.42192.6580
H61.10352.48563.80123.21713.21711.81511.81514.42674.4267
H71.10292.47972.89233.06603.81331.81511.81443.40733.8189
H81.10292.47972.89233.81333.06601.81511.81443.81893.4073
H93.49132.35051.07352.65803.42194.42673.40733.81891.6393
H103.49132.35051.07353.42192.65804.42673.81893.40731.6393

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 93.440 C1 S2 O4 111.218
C1 S2 O5 111.218 S2 C1 H6 108.474
S2 C1 H7 108.087 S2 C1 H8 108.087
S2 N3 H9 99.077 S2 N3 H10 99.077
N3 S2 O4 107.643 N3 S2 O5 107.643
O4 S2 O5 121.754 H6 C1 H7 110.702
H6 C1 H8 110.702 H7 C1 H8 110.686
H9 N3 H10 99.554
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability