return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: QCISD/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/TZVP
 hartrees
Energy at 0K-643.408758
Energy at 298.15K-643.416591
HF Energy-642.494345
Nuclear repulsion energy275.924331
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/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' 3555 3397 33.65      
2 A' 3211 3067 0.50      
3 A' 3102 2963 0.65      
4 A' 1615 1543 39.72      
5 A' 1479 1413 5.01      
6 A' 1398 1336 7.52      
7 A' 1131 1080 187.80      
8 A' 1012 967 21.17      
9 A' 905 865 103.68      
10 A' 739 706 87.37      
11 A' 721 689 146.88      
12 A' 495 473 56.02      
13 A' 465 444 17.57      
14 A' 294 281 5.29      
15 A" 3664 3500 42.22      
16 A" 3219 3076 0.74      
17 A" 1481 1415 1.33      
18 A" 1349 1289 255.70      
19 A" 1115 1065 6.28      
20 A" 1002 957 0.26      
21 A" 402 384 0.42      
22 A" 333 318 2.78      
23 A" 231 220 4.52      
24 A" 182 174 40.99      

Unscaled Zero Point Vibrational Energy (zpe) 16550.2 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 15810.4 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 QCISD/TZVP
ABC
0.15480 0.14376 0.14096

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.685 -0.056 0.000
S2 0.106 -0.137 0.000
N3 0.536 1.498 0.000
O4 0.536 -0.701 1.282
O5 0.536 -0.701 -1.282
H6 -2.043 -1.084 0.000
H7 -2.005 0.467 0.898
H8 -2.005 0.467 -0.898
H9 1.071 1.704 0.835
H10 1.071 1.704 -0.835

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.79262.71092.64462.64461.08851.08721.08723.37513.3751
S21.79261.69031.46551.46552.34792.37162.37162.23972.2397
N32.71091.69032.54552.54553.64932.88552.88551.01291.0129
O42.64461.46552.54552.56422.90522.82273.54592.50383.2483
O52.64461.46552.54552.56422.90523.54592.82273.24832.5038
H61.08852.34793.64932.90522.90521.79271.79274.26214.2621
H71.08722.37162.88552.82273.54591.79271.79603.31593.7410
H81.08722.37162.88553.54592.82271.79271.79603.74103.3159
H93.37512.23971.01292.50383.24834.26213.31593.74101.6702
H103.37512.23971.01293.24832.50384.26213.74103.31591.6702

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 102.180 C1 S2 O4 108.103
C1 S2 O5 108.103 S2 C1 H6 106.591
S2 C1 H7 108.379 S2 C1 H8 108.379
S2 N3 H9 109.326 S2 N3 H10 109.326
N3 S2 O4 107.317 N3 S2 O5 107.317
O4 S2 O5 122.056 H6 C1 H7 110.965
H6 C1 H8 110.965 H7 C1 H8 111.374
H9 N3 H10 111.067
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability