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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: CCSD=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-643.504896
Energy at 298.15K-643.512762
HF Energy-642.495015
Nuclear repulsion energy276.475508
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/TZVP
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' 3561 3375 35.58      
2 A' 3215 3046 0.37      
3 A' 3105 2942 0.46      
4 A' 1617 1532 41.30      
5 A' 1481 1403 5.11      
6 A' 1403 1329 8.88      
7 A' 1144 1083 195.48      
8 A' 1016 963 22.93      
9 A' 908 861 109.06      
10 A' 743 704 32.25      
11 A' 725 687 204.26      
12 A' 501 475 58.43      
13 A' 470 445 17.92      
14 A' 296 281 5.29      
15 A" 3670 3478 44.31      
16 A" 3223 3054 0.60      
17 A" 1483 1405 1.11      
18 A" 1362 1291 272.67      
19 A" 1119 1060 5.24      
20 A" 1005 953 0.33      
21 A" 405 384 0.45      
22 A" 336 318 2.85      
23 A" 232 220 4.56      
24 A" 185 175 40.57      

Unscaled Zero Point Vibrational Energy (zpe) 16602.5 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 15730.9 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 CCSD=FULL/TZVP
ABC
0.15554 0.14431 0.14146

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.682 -0.058 0.000
S2 0.106 -0.136 0.000
N3 0.535 1.495 0.000
O4 0.535 -0.699 1.279
O5 0.535 -0.699 -1.279
H6 -2.037 -1.086 0.000
H7 -2.003 0.463 0.897
H8 -2.003 0.463 -0.897
H9 1.067 1.704 0.835
H10 1.067 1.704 -0.835

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.78942.70722.63872.63871.08761.08621.08623.37103.3710
S21.78941.68661.46211.46212.34422.36852.36852.23802.2380
N32.70721.68662.53952.53953.64432.88302.88301.01221.0122
O42.63871.46212.53952.55822.89912.81763.53962.50103.2447
O52.63871.46212.53952.55822.89913.53962.81763.24472.5010
H61.08762.34423.64432.89912.89911.79071.79074.25724.2572
H71.08622.36852.88302.81763.53961.79071.79423.31223.7374
H81.08622.36852.88303.53962.81761.79071.79423.73743.3122
H93.37102.23801.01222.50103.24474.25723.31223.73741.6704
H103.37102.23801.01223.24472.50104.25723.73743.31221.6704

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 102.272 C1 S2 O4 108.075
C1 S2 O5 108.075 S2 C1 H6 106.584
S2 C1 H7 108.420 S2 C1 H8 108.420
S2 N3 H9 109.497 S2 N3 H10 109.497
N3 S2 O4 107.308 N3 S2 O5 107.308
O4 S2 O5 122.059 H6 C1 H7 110.935
H6 C1 H8 110.935 H7 C1 H8 111.363
H9 N3 H10 111.204
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability