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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: CCSD/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 CCSD/cc-pVDZ
 hartrees
Energy at 0K-643.265243
Energy at 298.15K-643.272988
HF Energy-642.401449
Nuclear repulsion energy275.048127
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/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' 3516 3331 27.01      
2 A' 3213 3044 0.33      
3 A' 3097 2934 0.75      
4 A' 1601 1517 27.48      
5 A' 1455 1378 5.21      
6 A' 1355 1283 11.00      
7 A' 1137 1077 185.45      
8 A' 987 935 26.33      
9 A' 922 874 80.54      
10 A' 759 719 143.21      
11 A' 725 686 81.81      
12 A' 491 465 55.96      
13 A' 468 443 22.51      
14 A' 294 278 4.57      
15 A" 3623 3432 37.86      
16 A" 3223 3053 0.50      
17 A" 1456 1380 1.14      
18 A" 1356 1285 215.39      
19 A" 1121 1062 10.05      
20 A" 970 919 0.55      
21 A" 388 368 0.75      
22 A" 316 300 2.72      
23 A" 222 210 0.60      
24 A" 156 148 45.54      

Unscaled Zero Point Vibrational Energy (zpe) 16426.2 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 15560.6 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 CCSD/cc-pVDZ
ABC
0.15273 0.14355 0.14110

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.677 -0.038 0.000
S2 0.107 -0.139 0.000
N3 0.530 1.509 0.000
O4 0.530 -0.710 1.289
O5 0.530 -0.710 -1.289
H6 -2.051 -1.073 0.000
H7 -1.997 0.493 0.909
H8 -1.997 0.493 -0.909
H9 1.105 1.667 0.832
H10 1.105 1.667 -0.832

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.78712.69482.64272.64271.10131.09981.09983.36753.3675
S21.78711.70131.47201.47202.35192.37722.37722.22482.2248
N32.69481.70132.56692.56693.65102.87062.87061.02421.0242
O42.64271.47202.56692.57792.90742.82413.55822.48853.2378
O52.64271.47202.56692.57792.90743.55822.82413.23782.4885
H61.10132.35193.65102.90742.90741.81191.81194.26214.2621
H71.09982.37722.87062.82413.55821.81191.81753.31763.7459
H81.09982.37722.87063.55822.82411.81191.81753.74593.3176
H93.36752.22481.02422.48853.23784.26213.31763.74591.6643
H103.36752.22481.02423.23782.48854.26213.74593.31761.6643

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 101.133 C1 S2 O4 107.972
C1 S2 O5 107.972 S2 C1 H6 106.605
S2 C1 H7 108.508 S2 C1 H8 108.508
S2 N3 H9 106.787 S2 N3 H10 106.787
N3 S2 O4 107.757 N3 S2 O5 107.757
O4 S2 O5 122.241 H6 C1 H7 110.806
H6 C1 H8 110.806 H7 C1 H8 111.433
H9 N3 H10 108.686
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability