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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: QCISD(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 QCISD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-643.395661
Energy at 298.15K-643.403228
HF Energy-642.434636
Nuclear repulsion energy271.950615
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(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' 3454 3378        
2 A' 3169 3099        
3 A' 3051 2983        
4 A' 1568 1533        
5 A' 1430 1398        
6 A' 1317 1287        
7 A' 1065 1042        
8 A' 966 945        
9 A' 903 883        
10 A' 735 719        
11 A' 677 662        
12 A' 466 455        
13 A' 436 427        
14 A' 278 272        
15 A" 3562 3483        
16 A" 3176 3106        
17 A" 1430 1398        
18 A" 1266 1238        
19 A" 1097 1073        
20 A" 951 930        
21 A" 365 357        
22 A" 309 302        
23 A" 201 197        
24 A" 160 156        

Unscaled Zero Point Vibrational Energy (zpe) 16016.6 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 15661.1 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(T)/aug-cc-pVDZ
ABC
0.14912 0.14054 0.13778

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.696 -0.042 0.000
S2 0.104 -0.138 0.000
N3 0.537 1.529 0.000
O4 0.537 -0.719 1.307
O5 0.537 -0.719 -1.307
H6 -2.055 -1.083 0.000
H7 -2.004 0.492 0.912
H8 -2.004 0.492 -0.912
H9 1.112 1.680 0.835
H10 1.112 1.680 -0.835

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.80202.72972.67432.67431.10201.10081.10083.39803.3980
S21.80201.72251.49421.49422.35662.38172.38172.24112.2411
N32.72971.72252.59992.59993.68012.89232.89231.02541.0254
O42.67431.49422.59992.61392.92582.84253.58442.51183.2675
O52.67431.49422.59992.61392.92583.58442.84253.26752.5118
H61.10202.35663.68012.92582.92581.82101.82104.28574.2857
H71.10082.38172.89232.84253.58441.82101.82443.33603.7653
H81.10082.38172.89233.58442.84251.82101.82443.76533.3360
H93.39802.24111.02542.51183.26754.28573.33603.76531.6709
H103.39802.24111.02543.26752.51184.28573.76533.33601.6709

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 101.493 C1 S2 O4 108.086
C1 S2 O5 108.086 S2 C1 H6 105.956
S2 C1 H7 107.810 S2 C1 H8 107.810
S2 N3 H9 106.512 S2 N3 H10 106.512
N3 S2 O4 107.636 N3 S2 O5 107.636
O4 S2 O5 122.009 H6 C1 H7 111.513
H6 C1 H8 111.513 H7 C1 H8 111.915
H9 N3 H10 109.125
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability