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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-642.624414
Energy at 298.15K-642.631445
HF Energy-642.086127
Nuclear repulsion energy256.829245
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 MP2/6-31G
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' 3466 3317 32.31      
2 A' 3255 3114 0.94      
3 A' 3119 2984 0.01      
4 A' 1635 1564 42.79      
5 A' 1512 1447 12.67      
6 A' 1418 1357 1.92      
7 A' 1064 1018 24.44      
8 A' 922 882 223.24      
9 A' 877 839 18.15      
10 A' 663 634 51.87      
11 A' 570 546 175.60      
12 A' 391 375 26.11      
13 A' 348 333 42.15      
14 A' 234 224 5.08      
15 A" 3619 3463 42.83      
16 A" 3260 3119 0.73      
17 A" 1518 1453 11.67      
18 A" 1164 1114 81.96      
19 A" 1043 998 17.90      
20 A" 985 943 56.20      
21 A" 309 296 0.43      
22 A" 251 240 15.80      
23 A" 178 171 0.08      
24 A" 154 147 50.93      

Unscaled Zero Point Vibrational Energy (zpe) 15977.5 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 15287.2 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 MP2/6-31G
ABC
0.12940 0.12707 0.12368

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.562 1.680 0.000
S2 -0.109 -0.134 0.000
N3 1.700 -0.038 0.000
O4 -0.562 -0.792 1.412
O5 -0.562 -0.792 -1.412
H6 -1.653 1.728 0.000
H7 -0.128 2.105 0.907
H8 -0.128 2.105 -0.907
H9 2.057 -0.465 0.859
H10 2.057 -0.465 -0.859

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.87002.84062.84692.84691.09221.09121.09123.49273.4927
S21.87001.81201.62231.62232.41912.41632.41632.35362.3536
N32.84061.81202.77142.77143.78992.95972.95971.02371.0237
O42.84691.62232.77142.82473.08792.97273.73622.69643.4820
O52.84691.62232.77142.82473.08793.73622.97273.48202.6964
H61.09222.41913.78993.08793.08791.81351.81354.39464.3946
H71.09122.41632.95972.97273.73621.81351.81343.37433.8081
H81.09122.41632.95973.73622.97271.81351.81343.80813.3743
H93.49272.35361.02372.69643.48204.39463.37433.80811.7183
H103.49272.35361.02373.48202.69644.39463.80813.37431.7183

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 100.963 C1 S2 O4 109.005
C1 S2 O5 109.005 S2 C1 H6 106.531
S2 C1 H7 106.375 S2 C1 H8 106.375
S2 N3 H9 109.003 S2 N3 H10 109.003
N3 S2 O4 107.472 N3 S2 O5 107.472
O4 S2 O5 121.047 H6 C1 H7 112.315
H6 C1 H8 112.315 H7 C1 H8 112.378
H9 N3 H10 114.128
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability