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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: QCISD(T)=FULL/6-31+G**

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)=FULL/6-31+G**
 hartrees
Energy at 0K-643.331779
Energy at 298.15K-643.339567
HF Energy-642.405458
Nuclear repulsion energy275.935101
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)=FULL/6-31+G**
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' 3558 3558        
2 A' 3235 3235        
3 A' 3119 3119        
4 A' 1631 1631        
5 A' 1494 1494        
6 A' 1405 1405        
7 A' 1127 1127        
8 A' 1021 1021        
9 A' 906 906        
10 A' 743 743        
11 A' 701 701        
12 A' 492 492        
13 A' 464 464        
14 A' 293 293        
15 A" 3675 3675        
16 A" 3242 3242        
17 A" 1497 1497        
18 A" 1340 1340        
19 A" 1112 1112        
20 A" 1008 1008        
21 A" 392 392        
22 A" 327 327        
23 A" 244 244        
24 A" 171 171        

Unscaled Zero Point Vibrational Energy (zpe) 16598.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16598.1 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)=FULL/6-31+G**
ABC
0.15437 0.14447 0.14115

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.675 -0.059 0.000
S2 0.107 -0.135 0.000
N3 0.532 1.498 0.000
O4 0.532 -0.703 1.286
O5 0.532 -0.703 -1.286
H6 -2.033 -1.087 0.000
H7 -1.998 0.463 0.897
H8 -1.998 0.463 -0.897
H9 1.066 1.714 0.837
H10 1.066 1.714 -0.837

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.78332.70112.63482.63481.08831.08721.08723.36943.3694
S21.78331.68781.46901.46902.34122.36512.36512.24472.2447
N32.70111.68782.54902.54903.64132.87752.87751.01561.0156
O42.63481.46902.54902.57282.89502.81333.54002.51493.2607
O52.63481.46902.54902.57282.89503.54002.81333.26072.5149
H61.08832.34123.64132.89502.89501.79121.79124.25924.2592
H71.08722.36512.87752.81333.54001.79121.79463.30973.7361
H81.08722.36512.87753.54002.81331.79121.79463.73613.3097
H93.36942.24471.01562.51493.26074.25923.30973.73611.6742
H103.36942.24471.01563.26072.51494.25923.73613.30971.6742

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 102.150 C1 S2 O4 107.827
C1 S2 O5 107.827 S2 C1 H6 106.717
S2 C1 H7 108.520 S2 C1 H8 108.520
S2 N3 H9 109.750 S2 N3 H10 109.750
N3 S2 O4 107.495 N3 S2 O5 107.495
O4 S2 O5 122.255 H6 C1 H7 110.837
H6 C1 H8 110.837 H7 C1 H8 111.246
H9 N3 H10 111.015
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability