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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: B2PLYP=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULL/6-31+G**
 hartrees
Energy at 0K-644.092106
Energy at 298.15K-644.099856
HF Energy-643.801237
Nuclear repulsion energy275.775197
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 B2PLYP=FULL/6-31+G**
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' 3545 3371 39.73      
2 A' 3225 3067 0.04      
3 A' 3113 2961 0.40      
4 A' 1613 1534 44.26      
5 A' 1483 1410 6.60      
6 A' 1388 1320 9.17      
7 A' 1123 1068 189.42      
8 A' 1011 962 19.99      
9 A' 885 841 117.87      
10 A' 725 689 17.52      
11 A' 681 648 229.91      
12 A' 487 463 42.73      
13 A' 462 439 14.68      
14 A' 291 276 4.52      
15 A" 3664 3484 57.49      
16 A" 3233 3074 0.10      
17 A" 1484 1412 3.20      
18 A" 1333 1267 272.24      
19 A" 1098 1044 6.00      
20 A" 998 949 0.62      
21 A" 391 372 0.03      
22 A" 327 311 3.60      
23 A" 233 222 0.82      
24 A" 181 172 41.78      

Unscaled Zero Point Vibrational Energy (zpe) 16486.7 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 15678.9 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 B2PLYP=FULL/6-31+G**
ABC
0.15441 0.14392 0.14093

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.680 -0.060 0.000
S2 0.107 -0.135 0.000
N3 0.534 1.499 0.000
O4 0.534 -0.703 1.285
O5 0.534 -0.703 -1.285
H6 -2.036 -1.089 0.000
H7 -2.005 0.461 0.898
H8 -2.005 0.461 -0.898
H9 1.061 1.721 0.839
H10 1.061 1.721 -0.839

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.78862.70822.63932.63931.08861.08741.08743.37493.3749
S21.78861.68921.46801.46802.34542.37072.37072.24922.2492
N32.70821.68922.54932.54933.64732.88622.88621.01531.0153
O42.63931.46802.54932.56922.89892.81953.54422.52003.2651
O52.63931.46802.54932.56922.89893.54422.81953.26512.5200
H61.08862.34543.64732.89892.89891.79121.79124.26504.2650
H71.08742.37072.88622.81953.54421.79121.79503.31543.7422
H81.08742.37072.88623.54422.81951.79121.79503.74223.3154
H93.37492.24921.01532.52003.26514.26503.31543.74221.6778
H103.37492.24921.01533.26512.52004.26503.74223.31541.6778

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 102.244 C1 S2 O4 107.873
C1 S2 O5 107.873 S2 C1 H6 106.668
S2 C1 H7 108.572 S2 C1 H8 108.572
S2 N3 H9 110.027 S2 N3 H10 110.027
N3 S2 O4 107.490 N3 S2 O5 107.490
O4 S2 O5 122.116 H6 C1 H7 110.805
H6 C1 H8 110.805 H7 C1 H8 111.258
H9 N3 H10 111.442
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability