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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: CISD/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 CISD/3-21G
 hartrees
Energy at 0K-639.401898
Energy at 298.15K-639.409180
HF Energy-638.933507
Nuclear repulsion energy263.113975
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/3-21G
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' 3513 3306 33.66      
2 A' 3290 3097 0.53      
3 A' 3182 2995 0.01      
4 A' 1692 1593 40.83      
5 A' 1555 1464 13.38      
6 A' 1474 1387 5.88      
7 A' 1092 1028 31.92      
8 A' 942 887 192.60      
9 A' 930 875 19.89      
10 A' 679 640 29.18      
11 A' 640 603 185.16      
12 A' 431 406 18.96      
13 A' 371 350 72.06      
14 A' 268 252 4.79      
15 A" 3641 3427 43.13      
16 A" 3295 3101 0.56      
17 A" 1565 1473 12.83      
18 A" 1227 1155 48.99      
19 A" 1079 1015 10.93      
20 A" 1025 965 1.26      
21 A" 329 310 0.03      
22 A" 261 246 11.57      
23 A" 177 167 2.34      
24 A" 154 145 48.83      

Unscaled Zero Point Vibrational Energy (zpe) 16406.0 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 15442.9 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/3-21G
ABC
0.13625 0.13277 0.13073

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.541 1.650 0.000
S2 -0.108 -0.134 0.000
N3 1.633 -0.005 0.000
O4 -0.541 -0.800 1.367
O5 -0.541 -0.800 -1.367
H6 -1.623 1.733 0.000
H7 -0.109 2.082 0.896
H8 -0.109 2.082 -0.896
H9 2.017 -0.409 0.852
H10 2.017 -0.409 -0.852

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.83592.73242.80562.80561.08531.08471.08473.39263.3926
S21.83591.74541.58111.58112.40472.39002.39002.30542.3054
N32.73241.74542.68832.68833.69102.86222.86221.01821.0182
O42.80561.58112.68832.73383.07502.95163.68962.63823.4086
O52.80561.58112.68832.73383.07503.68962.95163.40862.6382
H61.08532.40473.69103.07503.07501.79391.79394.30874.3087
H71.08472.39002.86222.95163.68961.79391.79293.27503.7122
H81.08472.39002.86223.68962.95161.79391.79293.71223.2750
H93.39262.30541.01822.63823.40864.30873.27503.71221.7041
H103.39262.30541.01823.40862.63824.30873.71223.27501.7041

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 99.423 C1 S2 O4 110.160
C1 S2 O5 110.160 S2 C1 H6 108.041
S2 C1 H7 107.011 S2 C1 H8 107.011
S2 N3 H9 110.273 S2 N3 H10 110.273
N3 S2 O4 107.727 N3 S2 O5 107.727
O4 S2 O5 119.653 H6 C1 H7 111.518
H6 C1 H8 111.518 H7 C1 H8 111.469
H9 N3 H10 113.620
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability