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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: CCSD=FULL/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 CCSD=FULL/6-31G*
 hartrees
Energy at 0K-643.234978
Energy at 298.15K-643.242852
HF Energy-642.385815
Nuclear repulsion energy277.300170
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=FULL/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' 3530 3353 37.82      
2 A' 3215 3054 0.29      
3 A' 3112 2956 0.16      
4 A' 1660 1577 50.32      
5 A' 1506 1431 6.84      
6 A' 1428 1356 17.19      
7 A' 1177 1118 192.70      
8 A' 1042 990 29.14      
9 A' 941 894 117.07      
10 A' 769 730 19.86      
11 A' 734 697 250.14      
12 A' 511 486 47.70      
13 A' 487 463 25.92      
14 A' 301 285 5.32      
15 A" 3638 3456 46.68      
16 A" 3224 3062 0.53      
17 A" 1506 1431 1.91      
18 A" 1401 1331 248.08      
19 A" 1148 1090 3.64      
20 A" 1028 976 0.92      
21 A" 408 388 0.04      
22 A" 335 319 3.97      
23 A" 238 226 0.66      
24 A" 169 161 48.93      

Unscaled Zero Point Vibrational Energy (zpe) 16754.6 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 15913.6 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=FULL/6-31G*
ABC
0.15634 0.14555 0.14269

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.668 -0.058 0.000
S2 0.105 -0.133 0.000
N3 0.531 1.490 0.000
O4 0.531 -0.700 1.275
O5 0.531 -0.700 -1.275
H6 -2.034 -1.088 0.000
H7 -2.000 0.464 0.899
H8 -2.000 0.464 -0.899
H9 1.068 1.704 0.839
H10 1.068 1.704 -0.839

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.77472.68952.62152.62151.09301.09161.09163.36063.3606
S21.77471.67831.45891.45892.34322.36582.36582.23712.2371
N32.68951.67832.53432.53433.63732.87512.87511.01891.0189
O42.62151.45892.53432.55052.89112.81113.53382.50093.2458
O52.62151.45892.53432.55052.89113.53382.81113.24582.5009
H61.09302.34323.63732.89112.89111.79421.79424.25714.2571
H71.09162.36582.87512.81113.53381.79421.79773.30933.7375
H81.09162.36582.87513.53382.81111.79421.79773.73753.3093
H93.36062.23711.01892.50093.24584.25713.30933.73751.6784
H103.36062.23711.01893.24582.50094.25713.73753.30931.6784

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 102.278 C1 S2 O4 107.930
C1 S2 O5 107.930 S2 C1 H6 107.186
S2 C1 H7 108.914 S2 C1 H8 108.914
S2 N3 H9 109.645 S2 N3 H10 109.645
N3 S2 O4 107.558 N3 S2 O5 107.558
O4 S2 O5 121.878 H6 C1 H7 110.432
H6 C1 H8 110.432 H7 C1 H8 110.865
H9 N3 H10 110.906
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability