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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: QCISD/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/cc-pVTZ
 hartrees
Energy at 0K-643.631860
Energy at 298.15K-643.639762
HF Energy-642.556675
Nuclear repulsion energy279.442500
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 QCISD/cc-pVTZ
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' 3561 3403 38.23      
2 A' 3192 3050 0.32      
3 A' 3089 2952 0.28      
4 A' 1613 1542 36.00      
5 A' 1476 1411 4.68      
6 A' 1375 1314 15.61      
7 A' 1191 1138 163.35      
8 A' 1002 957 33.54      
9 A' 913 873 103.32      
10 A' 756 723 12.06      
11 A' 699 668 215.15      
12 A' 513 491 51.07      
13 A' 491 470 16.28      
14 A' 302 288 4.72      
15 A" 3667 3504 49.73      
16 A" 3202 3059 0.59      
17 A" 1478 1412 0.01      
18 A" 1409 1347 235.05      
19 A" 1117 1068 2.40      
20 A" 985 941 0.92      
21 A" 407 389 0.03      
22 A" 337 322 2.95      
23 A" 236 226 2.69      
24 A" 181 173 34.02      

Unscaled Zero Point Vibrational Energy (zpe) 16596.4 cm-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 15857.9 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 QCISD/cc-pVTZ
ABC
0.15913 0.14702 0.14490

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.664 -0.058 0.000
S2 0.107 -0.132 0.000
N3 0.529 1.480 0.000
O4 0.529 -0.695 1.260
O5 0.529 -0.695 -1.260
H6 -2.017 -1.086 0.000
H7 -1.991 0.461 0.897
H8 -1.991 0.461 -0.897
H9 1.059 1.689 0.834
H10 1.059 1.689 -0.834

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.77292.67862.60832.60831.08741.08601.08603.34163.3416
S21.77291.66611.44331.44332.32912.35682.35682.21742.2174
N32.67861.66612.51422.51423.61522.86182.86181.01041.0104
O42.60831.44332.51422.52002.86752.79553.51202.47963.2173
O52.60831.44332.51422.52002.86753.51202.79553.21732.4796
H61.08742.32913.61522.86752.86751.78841.78844.22674.2267
H71.08602.35682.86182.79553.51201.78841.79343.28873.7157
H81.08602.35682.86183.51202.79551.78841.79343.71573.2887
H93.34162.21741.01042.47963.21734.22673.28873.71571.6679
H103.34162.21741.01043.21732.47964.22673.71573.28871.6679

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 102.275 C1 S2 O4 107.944
C1 S2 O5 107.944 S2 C1 H6 106.560
S2 C1 H7 108.659 S2 C1 H8 108.659
S2 N3 H9 109.436 S2 N3 H10 109.436
N3 S2 O4 107.696 N3 S2 O5 107.696
O4 S2 O5 121.616 H6 C1 H7 110.743
H6 C1 H8 110.743 H7 C1 H8 111.315
H9 N3 H10 111.251
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability