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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: MP3=FULL/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/3-21G*
 hartrees
Energy at 0K-639.807547
Energy at 298.15K-639.815432
HF Energy-639.221174
Nuclear repulsion energy279.122899
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 MP3=FULL/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3550 3550 44.36      
2 A' 3182 3182 2.04      
3 A' 3102 3102 0.49      
4 A' 1699 1699 68.00      
5 A' 1557 1557 7.20      
6 A' 1480 1480 22.10      
7 A' 1222 1222 198.75      
8 A' 1070 1070 39.71      
9 A' 958 958 211.30      
10 A' 791 791 53.62      
11 A' 549 549 127.12      
12 A' 508 508 37.02      
13 A' 439 439 236.69      
14 A' 320 320 0.47      
15 A" 3675 3675 49.75      
16 A" 3192 3192 2.81      
17 A" 1560 1560 2.17      
18 A" 1467 1467 248.34      
19 A" 1114 1114 2.30      
20 A" 1044 1044 0.04      
21 A" 442 442 0.21      
22 A" 352 352 3.11      
23 A" 253 253 0.00      
24 A" 179 179 16.73      

Unscaled Zero Point Vibrational Energy (zpe) 16850.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16850.8 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 MP3=FULL/3-21G*
ABC
0.15753 0.14744 0.14541

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.654 -0.057 0.000
S2 0.115 -0.134 0.000
N3 0.536 1.452 0.000
O4 0.536 -0.701 1.265
O5 0.536 -0.701 -1.265
H6 -2.047 -1.078 0.000
H7 -1.997 0.467 0.895
H8 -1.997 0.467 -0.895
H9 0.892 1.841 0.866
H10 0.892 1.841 -0.866

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.77052.65952.60972.60971.09391.09241.09243.29183.2918
S21.77051.64071.44891.44892.35922.37152.37152.29222.2922
N32.65951.64072.49752.49753.61562.86182.86181.01391.0139
O42.60971.44892.49752.52972.90062.81423.52812.59833.3365
O52.60971.44892.49752.52972.90063.52812.81423.33652.5983
H61.09392.35923.61562.90062.90061.78591.78594.23214.2321
H71.09242.37152.86182.81423.52811.78591.78973.20003.6523
H81.09242.37152.86183.52812.81421.78591.78973.65233.2000
H93.29182.29221.01392.59833.33654.23213.20003.65231.7317
H103.29182.29221.01393.33652.59834.23213.65233.20001.7317

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 102.389 C1 S2 O4 107.891
C1 S2 O5 107.891 S2 C1 H6 108.586
S2 C1 H7 109.570 S2 C1 H8 109.570
S2 N3 H9 117.458 S2 N3 H10 117.458
N3 S2 O4 107.708 N3 S2 O5 107.708
O4 S2 O5 121.609 H6 C1 H7 109.545
H6 C1 H8 109.545 H7 C1 H8 110.002
H9 N3 H10 117.293
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability