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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: CCSD=FULL/aug-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=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-643.378981
Energy at 298.15K-643.386711
HF Energy-642.438133
Nuclear repulsion energy274.002280
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=FULL/aug-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' 3506 3506 28.72      
2 A' 3196 3196 0.20      
3 A' 3080 3080 0.40      
4 A' 1590 1590 30.10      
5 A' 1446 1446 4.70      
6 A' 1340 1340 8.67      
7 A' 1104 1104 164.66      
8 A' 982 982 21.49      
9 A' 906 906 66.23      
10 A' 746 746 112.77      
11 A' 711 711 82.20      
12 A' 485 485 52.61      
13 A' 455 455 14.75      
14 A' 287 287 5.47      
15 A" 3614 3614 42.80      
16 A" 3203 3203 0.32      
17 A" 1446 1446 2.01      
18 A" 1303 1303 234.35      
19 A" 1116 1116 14.40      
20 A" 967 967 0.48      
21 A" 382 382 0.06      
22 A" 321 321 3.20      
23 A" 214 214 4.33      
24 A" 178 178 35.62      

Unscaled Zero Point Vibrational Energy (zpe) 16288.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16288.4 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 CCSD=FULL/aug-cc-pVDZ
ABC
0.15193 0.14250 0.13963

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.687 -0.047 0.000
S2 0.103 -0.134 0.000
N3 0.536 1.512 0.000
O4 0.536 -0.712 1.295
O5 0.536 -0.712 -1.295
H6 -2.043 -1.087 0.000
H7 -2.000 0.482 0.909
H8 -2.000 0.482 -0.909
H9 1.098 1.680 0.836
H10 1.098 1.680 -0.836

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.79122.71502.65662.65661.09911.09791.09793.38153.3815
S21.79121.70281.48241.48242.34732.37222.37222.23192.2319
N32.71501.70282.57342.57343.66142.88402.88401.02101.0210
O42.65661.48242.57342.58932.90972.82923.56562.49943.2520
O52.65661.48242.57342.58932.90973.56562.82923.25202.4994
H61.09912.34733.66142.90972.90971.81421.81424.26824.2682
H71.09792.37222.88402.82923.56561.81421.81873.32193.7517
H81.09792.37222.88403.56562.82921.81421.81873.75173.3219
H93.38152.23191.02102.49943.25204.26823.32193.75171.6717
H103.38152.23191.02103.25202.49944.26823.75173.32191.6717

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 101.955 C1 S2 O4 108.119
C1 S2 O5 108.119 S2 C1 H6 106.119
S2 C1 H7 107.965 S2 C1 H8 107.965
S2 N3 H9 107.398 S2 N3 H10 107.398
N3 S2 O4 107.593 N3 S2 O5 107.593
O4 S2 O5 121.710 H6 C1 H7 111.336
H6 C1 H8 111.336 H7 C1 H8 111.836
H9 N3 H10 109.901
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability