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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G*
 hartrees
Energy at 0K-643.234075
Energy at 298.15K-643.241840
HF Energy-642.383730
Nuclear repulsion energy275.898935
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 CCSD(T)/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' 3490 3358        
2 A' 3196 3075        
3 A' 3092 2975        
4 A' 1648 1585        
5 A' 1497 1441        
6 A' 1412 1359        
7 A' 1148 1105        
8 A' 1031 992        
9 A' 933 898        
10 A' 760 731        
11 A' 719 692        
12 A' 498 479        
13 A' 473 455        
14 A' 293 282        
15 A" 3600 3463        
16 A" 3205 3083        
17 A" 1498 1441        
18 A" 1374 1322        
19 A" 1137 1094        
20 A" 1017 979        
21 A" 396 381        
22 A" 325 312        
23 A" 232 223        
24 A" 154 148        

Unscaled Zero Point Vibrational Energy (zpe) 16563.3 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 15935.5 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 CCSD(T)/6-31G*
ABC
0.15444 0.14418 0.14136

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.675 -0.055 0.000
S2 0.107 -0.136 0.000
N3 0.532 1.501 0.000
O4 0.532 -0.704 1.283
O5 0.532 -0.704 -1.283
H6 -2.044 -1.085 0.000
H7 -2.004 0.471 0.901
H8 -2.004 0.471 -0.901
H9 1.080 1.700 0.839
H10 1.080 1.700 -0.839

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.78322.70012.63402.63401.09491.09341.09343.37223.3722
S21.78321.69181.46641.46642.35062.37362.37362.24092.2409
N32.70011.69182.55152.55153.65042.88182.88181.02181.0218
O42.63401.46642.55152.56672.90292.82073.54692.50493.2529
O52.63401.46642.55152.56672.90293.54692.82073.25292.5049
H61.09492.35063.65042.90292.90291.79831.79834.26854.2685
H71.09342.37362.88182.82073.54691.79831.80173.32083.7485
H81.09342.37362.88183.54692.82071.79831.80173.74853.3208
H93.37222.24091.02182.50493.25294.26853.32083.74851.6779
H103.37222.24091.02183.25292.50494.26853.74853.32081.6779

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 101.940 C1 S2 O4 107.903
C1 S2 O5 107.903 S2 C1 H6 107.080
S2 C1 H7 108.828 S2 C1 H8 108.828
S2 N3 H9 108.820 S2 N3 H10 108.820
N3 S2 O4 107.571 N3 S2 O5 107.571
O4 S2 O5 122.134 H6 C1 H7 110.526
H6 C1 H8 110.526 H7 C1 H8 110.943
H9 N3 H10 110.383
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability