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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: QCISD/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/cc-pVDZ
 hartrees
Energy at 0K-643.268553
Energy at 298.15K-643.276274
HF Energy-642.400946
Nuclear repulsion energy274.679509
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/cc-pVDZ
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' 3513 3370 25.75      
2 A' 3211 3080 0.43      
3 A' 3094 2968 0.94      
4 A' 1600 1535 26.74      
5 A' 1455 1396 5.17      
6 A' 1352 1297 9.78      
7 A' 1126 1080 179.36      
8 A' 984 944 24.88      
9 A' 920 883 77.58      
10 A' 757 726 147.07      
11 A' 718 689 76.74      
12 A' 486 466 54.33      
13 A' 463 445 22.12      
14 A' 293 281 4.56      
15 A" 3619 3472 36.36      
16 A" 3220 3089 0.61      
17 A" 1455 1396 1.46      
18 A" 1346 1291 201.96      
19 A" 1118 1072 10.84      
20 A" 968 929 0.50      
21 A" 386 370 0.71      
22 A" 314 302 2.72      
23 A" 220 211 0.63      
24 A" 156 150 45.57      

Unscaled Zero Point Vibrational Energy (zpe) 16386.7 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 15721.4 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/cc-pVDZ
ABC
0.15222 0.14325 0.14075

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.679 -0.036 0.000
S2 0.107 -0.139 0.000
N3 0.530 1.511 0.000
O4 0.530 -0.712 1.291
O5 0.530 -0.712 -1.291
H6 -2.054 -1.072 0.000
H7 -1.998 0.495 0.909
H8 -1.998 0.495 -0.909
H9 1.107 1.667 0.832
H10 1.107 1.667 -0.832

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.78882.69682.64622.64621.10151.10011.10013.36963.3696
S21.78881.70371.47471.47472.35382.37882.37882.22612.2261
N32.69681.70372.57092.57093.65362.87192.87191.02441.0244
O42.64621.47472.57092.58302.91122.82713.56202.49083.2407
O52.64621.47472.57092.58302.91123.56202.82713.24072.4908
H61.10152.35383.65362.91122.91121.81221.81224.26474.2647
H71.10012.37882.87192.82713.56201.81221.81763.31963.7475
H81.10012.37882.87193.56202.82711.81221.81763.74753.3196
H93.36962.22611.02442.49083.24074.26473.31963.74751.6639
H103.36962.22611.02443.24072.49084.26473.74753.31961.6639

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 101.073 C1 S2 O4 107.978
C1 S2 O5 107.978 S2 C1 H6 106.627
S2 C1 H7 108.505 S2 C1 H8 108.505
S2 N3 H9 106.707 S2 N3 H10 106.707
N3 S2 O4 107.754 N3 S2 O5 107.754
O4 S2 O5 122.277 H6 C1 H7 110.810
H6 C1 H8 110.810 H7 C1 H8 111.412
H9 N3 H10 108.601
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability