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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: CCSD(T)/aug-cc-pVDZ

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)/aug-cc-pVDZ
 hartrees
Energy at 0K-643.393837
Energy at 298.15K-643.401416
HF Energy-642.434983
Nuclear repulsion energy272.135929
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)/aug-cc-pVDZ
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' 3457 3327        
2 A' 3170 3051        
3 A' 3052 2938        
4 A' 1569 1510        
5 A' 1430 1377        
6 A' 1318 1268        
7 A' 1071 1031        
8 A' 967 931        
9 A' 903 870        
10 A' 736 709        
11 A' 680 655        
12 A' 468 450        
13 A' 439 422        
14 A' 279 268        
15 A" 3565 3431        
16 A" 3178 3059        
17 A" 1431 1377        
18 A" 1271 1223        
19 A" 1100 1058        
20 A" 952 917        
21 A" 366 353        
22 A" 310 298        
23 A" 202 194        
24 A" 160 154        

Unscaled Zero Point Vibrational Energy (zpe) 16036.3 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 15434.9 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 CCSD(T)/aug-cc-pVDZ
ABC
0.14938 0.14069 0.13796

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.695 -0.042 0.000
S2 0.104 -0.138 0.000
N3 0.537 1.528 0.000
O4 0.537 -0.718 1.306
O5 0.537 -0.718 -1.306
H6 -2.054 -1.084 0.000
H7 -2.004 0.491 0.912
H8 -2.004 0.491 -0.912
H9 1.111 1.680 0.835
H10 1.111 1.680 -0.835

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.80122.72862.67252.67251.10201.10071.10073.39693.3969
S21.80121.72141.49281.49282.35592.38102.38102.24052.2405
N32.72861.72142.59782.59783.67882.89162.89161.02531.0253
O42.67251.49282.59782.61122.92422.84113.58262.51063.2659
O52.67251.49282.59782.61122.92423.58262.84113.26592.5106
H61.10202.35593.67882.92422.92421.82081.82084.28464.2846
H71.10072.38102.89162.84113.58261.82081.82413.33513.7644
H81.10072.38102.89163.58262.84111.82081.82413.76443.3351
H93.39692.24051.02532.51063.26594.28463.33513.76441.6709
H103.39692.24051.02533.26592.51064.28463.76443.33511.6709

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 101.516 C1 S2 O4 108.086
C1 S2 O5 108.086 S2 C1 H6 105.963
S2 C1 H7 107.819 S2 C1 H8 107.819
S2 N3 H9 106.551 S2 N3 H10 106.551
N3 S2 O4 107.636 N3 S2 O5 107.636
O4 S2 O5 121.992 H6 C1 H7 111.504
H6 C1 H8 111.504 H7 C1 H8 111.911
H9 N3 H10 109.149
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability