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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: CISD/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 CISD/6-31G
 hartrees
Energy at 0K-642.562412
Energy at 298.15K-642.569501
HF Energy-642.090000
Nuclear repulsion energy257.569782
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 CISD/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' 3604 3379 47.95      
2 A' 3301 3095 1.12      
3 A' 3174 2977 0.07      
4 A' 1682 1577 42.59      
5 A' 1536 1441 13.82      
6 A' 1458 1367 0.84      
7 A' 1096 1028 19.31      
8 A' 927 869 170.84      
9 A' 823 772 33.81      
10 A' 678 636 72.40      
11 A' 622 583 130.33      
12 A' 375 352 34.33      
13 A' 340 319 52.63      
14 A' 245 230 8.41      
15 A" 3751 3518 63.35      
16 A" 3306 3101 0.75      
17 A" 1543 1447 13.74      
18 A" 1194 1120 26.11      
19 A" 1081 1014 8.02      
20 A" 926 868 17.31      
21 A" 314 294 1.75      
22 A" 258 242 16.50      
23 A" 175 164 15.87      
24 A" 173 162 23.80      

Unscaled Zero Point Vibrational Energy (zpe) 16290.2 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 15276.9 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 CISD/6-31G
ABC
0.13001 0.12993 0.12304

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.558 1.667 0.000
S2 -0.098 -0.125 0.000
N3 1.668 -0.063 0.000
O4 -0.558 -0.786 1.429
O5 -0.558 -0.786 -1.429
H6 -1.644 1.710 0.000
H7 -0.135 2.100 0.902
H8 -0.135 2.100 -0.902
H9 2.043 -0.452 0.856
H10 2.043 -0.452 -0.856

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.85002.81922.83902.83901.08691.08601.08603.46233.4623
S21.85001.76721.64051.64052.39902.40122.40122.32882.3288
N32.81921.76722.74232.74233.75662.95702.95701.01261.0126
O42.83901.64052.74232.85853.07422.96453.73402.68383.4784
O52.83901.64052.74232.85853.07423.73402.96453.47842.6838
H61.08692.39903.75663.07423.07421.80071.80074.35874.3587
H71.08602.40122.95702.96453.73401.80071.80323.35553.7879
H81.08602.40122.95703.73402.96451.80071.80323.78793.3555
H93.46232.32881.01262.68383.47844.35873.35553.78791.7130
H103.46232.32881.01263.47842.68384.35873.78793.35551.7130

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 102.387 C1 S2 O4 108.704
C1 S2 O5 108.704 S2 C1 H6 106.641
S2 C1 H7 106.838 S2 C1 H8 106.838
S2 N3 H9 110.874 S2 N3 H10 110.874
N3 S2 O4 107.111 N3 S2 O5 107.111
O4 S2 O5 121.201 H6 C1 H7 111.927
H6 C1 H8 111.927 H7 C1 H8 112.234
H9 N3 H10 115.530
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability