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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: CCSD(T)/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)/cc-pVDZ
 hartrees
Energy at 0K-643.292594
Energy at 298.15K-643.300227
HF Energy-642.399423
Nuclear repulsion energy273.855107
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)/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' 3478 3404        
2 A' 3197 3129        
3 A' 3079 3013        
4 A' 1585 1551        
5 A' 1445 1414        
6 A' 1336 1308        
7 A' 1115 1091        
8 A' 974 953        
9 A' 920 901        
10 A' 750 735        
11 A' 697 682        
12 A' 478 468        
13 A' 455 445        
14 A' 288 282        
15 A" 3586 3510        
16 A" 3206 3138        
17 A" 1446 1415        
18 A" 1335 1307        
19 A" 1108 1084        
20 A" 956 936        
21 A" 377 369        
22 A" 307 301        
23 A" 215 210        
24 A" 143 140        

Unscaled Zero Point Vibrational Energy (zpe) 16236.7 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 15892.5 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)/cc-pVDZ
ABC
0.15098 0.14245 0.14009

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.681 -0.032 0.000
S2 0.108 -0.142 0.000
N3 0.530 1.520 0.000
O4 0.530 -0.715 1.296
O5 0.530 -0.715 -1.296
H6 -2.059 -1.068 0.000
H7 -1.998 0.501 0.910
H8 -1.998 0.501 -0.910
H9 1.116 1.661 0.831
H10 1.116 1.661 -0.831

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.79312.70152.65242.65241.10281.10141.10143.37403.3740
S21.79311.71481.47851.47852.35722.38332.38332.22652.2265
N32.70151.71482.58352.58353.66082.87362.87361.02711.0271
O42.65241.47852.58352.59272.91702.83163.56902.49053.2423
O52.65241.47852.58352.59272.91703.56902.83163.24232.4905
H61.10282.35723.66082.91702.91701.81511.81514.26884.2688
H71.10142.38332.87362.83163.56901.81511.82033.32463.7522
H81.10142.38332.87363.56902.83161.81511.82033.75223.3246
H93.37402.22651.02712.49053.24234.26883.32463.75221.6623
H103.37402.22651.02713.24232.49054.26883.75223.32461.6623

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 100.707 C1 S2 O4 107.953
C1 S2 O5 107.953 S2 C1 H6 106.528
S2 C1 H7 108.478 S2 C1 H8 108.478
S2 N3 H9 105.848 S2 N3 H10 105.848
N3 S2 O4 107.778 N3 S2 O5 107.778
O4 S2 O5 122.522 H6 C1 H7 110.862
H6 C1 H8 110.862 H7 C1 H8 111.450
H9 N3 H10 108.043
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability