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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: MP3=FULL/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 MP3=FULL/cc-pVDZ
 hartrees
Energy at 0K-643.266638
Energy at 298.15K-643.274442
HF Energy-642.403079
Nuclear repulsion energy276.369994
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=FULL/cc-pVDZ
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' 3560 3347 33.15      
2 A' 3243 3050 0.11      
3 A' 3126 2939 0.21      
4 A' 1610 1514 31.23      
5 A' 1460 1373 5.58      
6 A' 1361 1280 16.83      
7 A' 1169 1099 199.36      
8 A' 991 932 31.98      
9 A' 925 870 91.55      
10 A' 764 718 108.81      
11 A' 741 696 124.74      
12 A' 502 472 59.48      
13 A' 479 451 23.56      
14 A' 298 280 4.66      
15 A" 3665 3446 43.33      
16 A" 3253 3059 0.22      
17 A" 1462 1375 0.26      
18 A" 1387 1304 249.23      
19 A" 1131 1063 7.72      
20 A" 974 916 0.81      
21 A" 396 372 0.82      
22 A" 322 303 2.73      
23 A" 226 212 0.51      
24 A" 156 146 45.66      

Unscaled Zero Point Vibrational Energy (zpe) 16599.4 cm-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 15608.4 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 MP3=FULL/cc-pVDZ
ABC
0.15456 0.14469 0.14234

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.671 -0.042 0.000
S2 0.106 -0.137 0.000
N3 0.528 1.502 0.000
O4 0.528 -0.706 1.280
O5 0.528 -0.706 -1.280
H6 -2.040 -1.077 0.000
H7 -1.993 0.485 0.907
H8 -1.993 0.485 -0.907
H9 1.098 1.666 0.832
H10 1.098 1.666 -0.832

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.78012.68792.63032.63031.09881.09731.09733.35813.3581
S21.78011.69271.46351.46352.34372.36972.36972.21882.2188
N32.68791.69272.55292.55293.64062.86572.86571.02101.0210
O42.63031.46352.55292.56082.89412.81353.54392.48013.2264
O52.63031.46352.55292.56082.89413.54392.81353.22642.4801
H61.09882.34373.64062.89412.89411.80741.80744.25014.2501
H71.09732.36972.86572.81353.54391.80741.81343.30913.7371
H81.09732.36972.86573.54392.81351.80741.81343.73713.3091
H93.35812.21881.02102.48013.22644.25013.30913.73711.6631
H103.35812.21881.02103.22642.48014.25013.73713.30911.6631

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 101.397 C1 S2 O4 107.975
C1 S2 O5 107.975 S2 C1 H6 106.588
S2 C1 H7 108.545 S2 C1 H8 108.545
S2 N3 H9 107.081 S2 N3 H10 107.081
N3 S2 O4 107.751 N3 S2 O5 107.751
O4 S2 O5 122.069 H6 C1 H7 110.775
H6 C1 H8 110.775 H7 C1 H8 111.440
H9 N3 H10 109.067
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability