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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-643.183432
Energy at 298.15K-643.191271
HF Energy-642.384871
Nuclear repulsion energy276.676127
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' 3533 3331 45.23      
2 A' 3252 3066 0.02      
3 A' 3138 2959 0.01      
4 A' 1653 1558 52.18      
5 A' 1517 1431 7.30      
6 A' 1428 1347 18.13      
7 A' 1179 1112 185.15      
8 A' 1042 983 24.50      
9 A' 928 875 121.51      
10 A' 765 721 18.07      
11 A' 720 679 267.19      
12 A' 506 477 42.52      
13 A' 480 453 21.01      
14 A' 298 281 4.77      
15 A" 3651 3443 54.33      
16 A" 3261 3075 0.06      
17 A" 1517 1431 2.22      
18 A" 1405 1325 243.04      
19 A" 1135 1071 2.54      
20 A" 1027 969 1.18      
21 A" 404 381 0.00      
22 A" 332 314 4.14      
23 A" 244 230 0.54      
24 A" 161 152 49.02      

Unscaled Zero Point Vibrational Energy (zpe) 16788.2 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 15831.3 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 MP2/6-31G*
ABC
0.15511 0.14532 0.14217

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 -1.667 -0.054 0.000
S2 0.107 -0.136 0.000
N3 0.530 1.493 0.000
O4 0.530 -0.702 1.282
O5 0.530 -0.702 -1.282
H6 -2.038 -1.080 0.000
H7 -1.997 0.470 0.897
H8 -1.997 0.470 -0.897
H9 1.068 1.706 0.839
H10 1.068 1.706 -0.839

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.77592.68742.62562.62561.09121.08971.08973.35853.3585
S21.77591.68341.46411.46412.34292.36552.36552.24042.2404
N32.68741.68342.54222.54223.63542.87012.87011.01901.0190
O42.62561.46412.54222.56412.89502.81183.53662.50623.2535
O52.62561.46412.54222.56412.89503.53662.81183.25352.5062
H61.09122.34293.63542.89502.89501.79131.79134.25534.2553
H71.08972.36552.87012.81183.53661.79131.79453.30463.7326
H81.08972.36552.87013.53662.81181.79131.79453.73263.3046
H93.35852.24041.01902.50623.25354.25533.30463.73261.6787
H103.35852.24041.01903.25352.50624.25533.73263.30461.6787

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 101.918 C1 S2 O4 107.877
C1 S2 O5 107.877 S2 C1 H6 107.182
S2 C1 H7 108.911 S2 C1 H8 108.911
S2 N3 H9 109.534 S2 N3 H10 109.534
N3 S2 O4 107.537 N3 S2 O5 107.537
O4 S2 O5 122.252 H6 C1 H7 110.443
H6 C1 H8 110.443 H7 C1 H8 110.852
H9 N3 H10 110.912
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability