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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: QCISD(T)/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 QCISD(T)/TZVP
 hartrees
Energy at 0K-643.441847
Energy at 298.15K-643.449579
HF Energy-642.492645
Nuclear repulsion energy274.795196
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 QCISD(T)/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' 3519 3389        
2 A' 3194 3076        
3 A' 3082 2969        
4 A' 1595 1537        
5 A' 1466 1412        
6 A' 1380 1329        
7 A' 1111 1070        
8 A' 999 962        
9 A' 896 863        
10 A' 733 706        
11 A' 701 675        
12 A' 484 467        
13 A' 453 437        
14 A' 288 278        
15 A" 3629 3496        
16 A" 3202 3084        
17 A" 1467 1413        
18 A" 1330 1281        
19 A" 1098 1058        
20 A" 989 953        
21 A" 392 377        
22 A" 325 313        
23 A" 225 217        
24 A" 168 162        

Unscaled Zero Point Vibrational Energy (zpe) 16362.6 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 15760.5 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 QCISD(T)/TZVP
ABC
0.15326 0.14273 0.13986

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.691 -0.054 0.000
S2 0.107 -0.139 0.000
N3 0.536 1.507 0.000
O4 0.536 -0.704 1.289
O5 0.536 -0.704 -1.289
H6 -2.048 -1.084 0.000
H7 -2.008 0.471 0.900
H8 -2.008 0.471 -0.900
H9 1.080 1.702 0.836
H10 1.080 1.702 -0.836

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.79982.71962.65422.65421.09011.08881.08883.38493.3849
S21.79981.70061.47171.47172.35342.37792.37792.24352.2435
N32.71961.70062.55922.55923.65942.89092.89091.01561.0156
O42.65421.47172.55922.57852.91322.82933.55602.50813.2556
O52.65421.47172.55922.57852.91323.55602.82933.25562.5081
H61.09012.35343.65942.91322.91321.79651.79654.27124.2712
H71.08882.37792.89092.82933.55601.79651.79963.32483.7499
H81.08882.37792.89093.55602.82931.79651.79963.74993.3248
H93.38492.24351.01562.50813.25564.27123.32483.74991.6711
H103.38492.24351.01563.25562.50814.27123.74993.32481.6711

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 101.926 C1 S2 O4 108.027
C1 S2 O5 108.027 S2 C1 H6 106.444
S2 C1 H7 108.282 S2 C1 H8 108.282
S2 N3 H9 108.738 S2 N3 H10 108.738
N3 S2 O4 107.335 N3 S2 O5 107.335
O4 S2 O5 122.332 H6 C1 H7 111.080
H6 C1 H8 111.080 H7 C1 H8 111.462
H9 N3 H10 110.714
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability