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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: MP2/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 MP2/cc-pVDZ
 hartrees
Energy at 0K-643.236189
Energy at 298.15K-643.243907
HF Energy-642.400875
Nuclear repulsion energy274.840270
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/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' 3508 3341 30.80      
2 A' 3240 3086 0.03      
3 A' 3112 2964 0.34      
4 A' 1584 1509 29.40      
5 A' 1452 1383 5.97      
6 A' 1342 1278 15.93      
7 A' 1152 1097 178.10      
8 A' 980 933 23.58      
9 A' 908 865 84.38      
10 A' 754 718 113.38      
11 A' 717 683 133.68      
12 A' 489 465 51.33      
13 A' 464 442 17.83      
14 A' 293 279 4.10      
15 A" 3624 3452 41.97      
16 A" 3250 3096 0.05      
17 A" 1453 1384 0.54      
18 A" 1370 1305 220.29      
19 A" 1105 1052 7.32      
20 A" 962 916 1.00      
21 A" 386 368 0.63      
22 A" 315 300 2.73      
23 A" 226 216 0.53      
24 A" 149 142 46.54      

Unscaled Zero Point Vibrational Energy (zpe) 16417.4 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 15637.6 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/cc-pVDZ
ABC
0.15194 0.14376 0.14114

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.673 -0.030 0.000
S2 0.108 -0.141 0.000
N3 0.528 1.511 0.000
O4 0.528 -0.712 1.293
O5 0.528 -0.712 -1.293
H6 -2.052 -1.063 0.000
H7 -1.990 0.501 0.907
H8 -1.990 0.501 -0.907
H9 1.107 1.662 0.831
H10 1.107 1.662 -0.831

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.78422.68672.64212.64211.09981.09831.09833.35973.3597
S21.78421.70491.47481.47482.34822.37382.37382.22362.2236
N32.68671.70492.57202.57203.64412.85982.85981.02481.0248
O42.64211.47482.57202.58672.90712.82113.55702.48773.2388
O52.64211.47482.57202.58672.90713.55702.82113.23882.4877
H61.09982.34823.64412.90712.90711.80931.80934.25454.2545
H71.09832.37382.85982.82113.55701.80931.81463.30843.7366
H81.09832.37382.85983.55702.82111.80931.81463.73663.3084
H93.35972.22361.02482.48773.23884.25453.30843.73661.6628
H103.35972.22361.02483.23882.48774.25453.73663.30841.6628

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 100.691 C1 S2 O4 107.956
C1 S2 O5 107.956 S2 C1 H6 106.603
S2 C1 H7 108.534 S2 C1 H8 108.534
S2 N3 H9 106.419 S2 N3 H10 106.419
N3 S2 O4 107.758 N3 S2 O5 107.758
O4 S2 O5 122.562 H6 C1 H7 110.798
H6 C1 H8 110.798 H7 C1 H8 111.403
H9 N3 H10 108.432
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability