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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: CCSD(T)=FULL/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(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-643.309471
Energy at 298.15K-643.317116
HF Energy-642.399924
Nuclear repulsion energy274.162308
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(T)=FULL/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' 3483 3355        
2 A' 3203 3086        
3 A' 3084 2971        
4 A' 1587 1529        
5 A' 1447 1394        
6 A' 1338 1288        
7 A' 1119 1078        
8 A' 974 938        
9 A' 920 886        
10 A' 751 724        
11 A' 700 674        
12 A' 479 462        
13 A' 456 439        
14 A' 289 278        
15 A" 3592 3460        
16 A" 3212 3094        
17 A" 1448 1395        
18 A" 1340 1291        
19 A" 1109 1068        
20 A" 956 921        
21 A" 378 364        
22 A" 308 297        
23 A" 216 208        
24 A" 144 138        

Unscaled Zero Point Vibrational Energy (zpe) 16266.6 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 15668.0 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(T)=FULL/cc-pVDZ
ABC
0.15134 0.14280 0.14039

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.679 -0.032 0.000
S2 0.108 -0.141 0.000
N3 0.529 1.518 0.000
O4 0.529 -0.714 1.295
O5 0.529 -0.714 -1.295
H6 -2.057 -1.068 0.000
H7 -1.997 0.500 0.909
H8 -1.997 0.500 -0.909
H9 1.114 1.660 0.831
H10 1.114 1.660 -0.831

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.79052.69822.64922.64921.10181.10041.10043.37043.3704
S21.79051.71191.47721.47722.35442.38072.38072.22462.2246
N32.69821.71192.58012.58013.65662.87112.87111.02621.0262
O42.64921.47722.58012.59022.91362.82883.56542.48853.2399
O52.64921.47722.58012.59022.91363.56542.82883.23992.4885
H61.10182.35443.65662.91362.91361.81311.81314.26454.2645
H71.10042.38072.87112.82883.56541.81311.81853.32133.7487
H81.10042.38072.87113.56542.82881.81311.81853.74873.3213
H93.37042.22461.02622.48853.23994.26453.32133.74871.6618
H103.37042.22461.02623.23992.48854.26453.74873.32131.6618

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 100.752 C1 S2 O4 107.949
C1 S2 O5 107.949 S2 C1 H6 106.543
S2 C1 H7 108.509 S2 C1 H8 108.509
S2 N3 H9 105.942 S2 N3 H10 105.942
N3 S2 O4 107.777 N3 S2 O5 107.777
O4 S2 O5 122.500 H6 C1 H7 110.836
H6 C1 H8 110.836 H7 C1 H8 111.430
H9 N3 H10 108.128
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability