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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: QCISD(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 QCISD(T)/6-31G*
 hartrees
Energy at 0K-643.235462
Energy at 298.15K-643.243215
HF Energy-642.383479
Nuclear repulsion energy275.745536
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)/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' 3489 3347        
2 A' 3195 3065        
3 A' 3090 2965        
4 A' 1648 1581        
5 A' 1497 1436        
6 A' 1412 1354        
7 A' 1143 1097        
8 A' 1030 988        
9 A' 932 894        
10 A' 759 729        
11 A' 717 688        
12 A' 496 476        
13 A' 471 452        
14 A' 292 281        
15 A" 3598 3451        
16 A" 3203 3073        
17 A" 1498 1437        
18 A" 1369 1314        
19 A" 1136 1089        
20 A" 1016 975        
21 A" 395 379        
22 A" 324 311        
23 A" 232 222        
24 A" 151 145        

Unscaled Zero Point Vibrational Energy (zpe) 16546.8 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 15873.3 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)/6-31G*
ABC
0.15424 0.14404 0.14120

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.675 -0.054 0.000
S2 0.107 -0.136 0.000
N3 0.532 1.502 0.000
O4 0.532 -0.704 1.284
O5 0.532 -0.704 -1.284
H6 -2.045 -1.085 0.000
H7 -2.005 0.471 0.901
H8 -2.005 0.471 -0.901
H9 1.082 1.700 0.838
H10 1.082 1.700 -0.838

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.78382.70122.63542.63541.09501.09361.09363.37393.3739
S21.78381.69291.46741.46742.35152.37432.37432.24172.2417
N32.70121.69292.55312.55313.65182.88282.88281.02191.0219
O42.63541.46742.55312.56872.90452.82193.54842.50613.2539
O52.63541.46742.55312.56872.90453.54842.82193.25392.5061
H61.09502.35153.65182.90452.90451.79841.79844.27044.2704
H71.09362.37432.88282.82193.54841.79841.80183.32293.7500
H81.09362.37432.88283.54842.82191.79841.80183.75003.3229
H93.37392.24171.02192.50613.25394.27043.32293.75001.6767
H103.37392.24171.02193.25392.50614.27043.75003.32291.6767

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 101.930 C1 S2 O4 107.907
C1 S2 O5 107.907 S2 C1 H6 107.096
S2 C1 H7 108.829 S2 C1 H8 108.829
S2 N3 H9 108.804 S2 N3 H10 108.804
N3 S2 O4 107.564 N3 S2 O5 107.564
O4 S2 O5 122.145 H6 C1 H7 110.520
H6 C1 H8 110.520 H7 C1 H8 110.938
H9 N3 H10 110.251
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability