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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: MP2=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 MP2=FULL/TZVP
 hartrees
Energy at 0K-643.482445
Energy at 298.15K-643.490278
HF Energy-642.494205
Nuclear repulsion energy276.060340
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 MP2=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' 3549 3382 40.71      
2 A' 3238 3085 0.02      
3 A' 3118 2970 0.16      
4 A' 1598 1522 45.19      
5 A' 1476 1406 5.91      
6 A' 1389 1323 12.32      
7 A' 1150 1095 188.77      
8 A' 1008 961 20.69      
9 A' 891 849 114.70      
10 A' 739 704 15.91      
11 A' 709 676 236.76      
12 A' 498 474 50.96      
13 A' 464 442 13.88      
14 A' 295 281 4.67      
15 A" 3668 3494 51.01      
16 A" 3247 3094 0.06      
17 A" 1478 1408 0.93      
18 A" 1367 1302 276.05      
19 A" 1098 1046 3.31      
20 A" 997 949 0.61      
21 A" 402 383 0.27      
22 A" 335 319 2.79      
23 A" 238 227 3.10      
24 A" 180 171 42.05      

Unscaled Zero Point Vibrational Energy (zpe) 16565.3 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 15781.8 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 MP2=FULL/TZVP
ABC
0.15449 0.14447 0.14123

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.678 -0.053 0.000
S2 0.106 -0.138 0.000
N3 0.533 1.496 0.000
O4 0.533 -0.701 1.286
O5 0.533 -0.701 -1.286
H6 -2.037 -1.079 0.000
H7 -1.997 0.469 0.896
H8 -1.997 0.469 -0.896
H9 1.066 1.706 0.836
H10 1.066 1.706 -0.836

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.78652.70072.63892.63891.08661.08521.08523.36563.3656
S21.78651.68941.46701.46702.34052.36522.36522.24092.2409
N32.70071.68942.54562.54563.63862.87422.87421.01331.0133
O42.63891.46702.54562.57112.89872.81463.53992.50583.2525
O52.63891.46702.54562.57112.89873.53992.81463.25252.5058
H61.08662.34053.63862.89872.89871.78921.78924.25274.2527
H71.08522.36522.87422.81463.53991.78921.79263.30393.7301
H81.08522.36522.87423.53992.81461.78921.79263.73013.3039
H93.36562.24091.01332.50583.25254.25273.30393.73011.6722
H103.36562.24091.01333.25252.50584.25273.73013.30391.6722

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 101.934 C1 S2 O4 108.008
C1 S2 O5 108.008 S2 C1 H6 106.549
S2 C1 H7 108.418 S2 C1 H8 108.418
S2 N3 H9 109.465 S2 N3 H10 109.465
N3 S2 O4 107.304 N3 S2 O5 107.304
O4 S2 O5 122.412 H6 C1 H7 110.950
H6 C1 H8 110.950 H7 C1 H8 111.371
H9 N3 H10 111.197
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability