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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: CID/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/6-311G*
 hartrees
Energy at 0K-643.190603
Energy at 298.15K-643.198709
HF Energy-642.467528
Nuclear repulsion energy281.233949
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 CID/6-311G*
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' 3708 3445 50.27      
2 A' 3291 3057 0.42      
3 A' 3186 2960 0.42      
4 A' 1740 1617 61.99      
5 A' 1538 1429 7.78      
6 A' 1469 1365 25.64      
7 A' 1229 1142 233.39      
8 A' 1069 993 38.48      
9 A' 962 894 143.43      
10 A' 801 744 20.49      
11 A' 721 670 266.71      
12 A' 541 502 66.32      
13 A' 515 479 20.78      
14 A' 318 295 5.47      
15 A" 3815 3545 58.38      
16 A" 3302 3068 0.73      
17 A" 1538 1429 1.28      
18 A" 1456 1353 321.49      
19 A" 1192 1108 1.33      
20 A" 1051 977 1.02      
21 A" 434 403 0.02      
22 A" 357 332 3.67      
23 A" 247 229 1.32      
24 A" 201 186 40.85      

Unscaled Zero Point Vibrational Energy (zpe) 17340.8 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 16111.3 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 CID/6-311G*
ABC
0.16171 0.14876 0.14627

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.656 -0.070 0.000
S2 0.108 -0.131 0.000
N3 0.528 1.466 0.000
O4 0.528 -0.686 1.251
O5 0.528 -0.686 -1.251
H6 -2.010 -1.094 0.000
H7 -1.989 0.445 0.892
H8 -1.989 0.445 -0.892
H9 1.025 1.719 0.833
H10 1.025 1.719 -0.833

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.76442.66972.59142.59141.08371.08221.08223.32843.3284
S21.76441.65121.43221.43222.32622.34992.34992.22632.2263
N32.66971.65122.48962.48963.60472.85902.85901.00251.0025
O42.59141.43222.48962.50262.85892.78283.49402.49123.2212
O52.59141.43222.48962.50262.85893.49402.78283.22122.4912
H61.08372.32623.60472.85892.85891.77851.77854.22074.2207
H71.08222.34992.85902.78283.49401.77851.78393.27263.6990
H81.08222.34992.85903.49402.78281.77851.78393.69903.2726
H93.32842.22631.00252.49123.22124.22073.27263.69901.6665
H103.32842.22631.00253.22122.49124.22073.69903.27261.6665

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 102.767 C1 S2 O4 107.873
C1 S2 O5 107.873 S2 C1 H6 107.089
S2 C1 H7 108.916 S2 C1 H8 108.916
S2 N3 H9 111.718 S2 N3 H10 111.718
N3 S2 O4 107.478 N3 S2 O5 107.478
O4 S2 O5 121.777 H6 C1 H7 110.396
H6 C1 H8 110.396 H7 C1 H8 111.023
H9 N3 H10 112.441
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability