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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: MP3/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 MP3/TZVP
 hartrees
Energy at 0K-643.387729
Energy at 298.15K-643.395640
HF Energy-642.496025
Nuclear repulsion energy277.388117
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/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' 3601 3367 40.72      
2 A' 3240 3030 0.22      
3 A' 3130 2927 0.16      
4 A' 1624 1519 44.76      
5 A' 1484 1388 5.38      
6 A' 1406 1315 12.28      
7 A' 1171 1095 209.73      
8 A' 1019 953 26.56      
9 A' 914 855 115.94      
10 A' 751 702 11.36      
11 A' 730 683 232.96      
12 A' 511 478 61.89      
13 A' 479 448 19.20      
14 A' 299 279 5.32      
15 A" 3708 3468 48.20      
16 A" 3249 3038 0.42      
17 A" 1486 1390 0.62      
18 A" 1389 1299 304.08      
19 A" 1127 1054 3.83      
20 A" 1008 943 0.45      
21 A" 410 384 0.53      
22 A" 340 318 2.91      
23 A" 234 219 4.60      
24 A" 186 174 40.20      

Unscaled Zero Point Vibrational Energy (zpe) 16747.8 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 15662.5 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/TZVP
ABC
0.15683 0.14499 0.14234

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.679 -0.062 0.000
S2 0.106 -0.135 0.000
N3 0.534 1.491 0.000
O4 0.534 -0.696 1.273
O5 0.534 -0.696 -1.273
H6 -2.031 -1.090 0.000
H7 -2.000 0.459 0.897
H8 -2.000 0.459 -0.897
H9 1.062 1.703 0.835
H10 1.062 1.703 -0.835

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.78602.70342.63052.63051.08671.08531.08533.36473.3647
S21.78601.68171.45531.45532.34042.36452.36452.23352.2335
N32.70341.68172.53062.53063.63882.87962.87961.01001.0100
O42.63051.45532.53062.54502.89052.81043.53012.49503.2363
O52.63051.45532.53062.54502.89053.53012.81043.23632.4950
H61.08672.34043.63882.89052.89051.78951.78954.24984.2498
H71.08532.36452.87962.81043.53011.78951.79323.30563.7311
H81.08532.36452.87963.53012.81041.78951.79323.73113.3056
H93.36472.23351.01002.49503.23634.24983.30563.73111.6695
H103.36472.23351.01003.23632.49504.24983.73113.30561.6695

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 102.406 C1 S2 O4 108.063
C1 S2 O5 108.063 S2 C1 H6 106.563
S2 C1 H7 108.389 S2 C1 H8 108.389
S2 N3 H9 109.612 S2 N3 H10 109.612
N3 S2 O4 107.330 N3 S2 O5 107.330
O4 S2 O5 121.948 H6 C1 H7 110.954
H6 C1 H8 110.954 H7 C1 H8 111.403
H9 N3 H10 111.480
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability