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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: QCISD(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 QCISD(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-643.310862
Energy at 298.15K-643.318495
HF Energy-642.399645
Nuclear repulsion energy273.993038
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(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' 3481 3339        
2 A' 3202 3071        
3 A' 3083 2957        
4 A' 1587 1522        
5 A' 1447 1387        
6 A' 1337 1282        
7 A' 1113 1068        
8 A' 973 933        
9 A' 919 881        
10 A' 750 720        
11 A' 697 668        
12 A' 478 458        
13 A' 454 436        
14 A' 288 276        
15 A" 3590 3443        
16 A" 3211 3079        
17 A" 1448 1388        
18 A" 1334 1280        
19 A" 1107 1062        
20 A" 955 916        
21 A" 377 362        
22 A" 308 295        
23 A" 216 207        
24 A" 143 137        

Unscaled Zero Point Vibrational Energy (zpe) 16248.2 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 15582.0 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 QCISD(T)=FULL/cc-pVDZ
ABC
0.15109 0.14267 0.14023

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.680 -0.032 0.000
S2 0.108 -0.142 0.000
N3 0.529 1.519 0.000
O4 0.529 -0.714 1.296
O5 0.529 -0.714 -1.296
H6 -2.058 -1.067 0.000
H7 -1.997 0.501 0.909
H8 -1.997 0.501 -0.909
H9 1.115 1.660 0.831
H10 1.115 1.660 -0.831

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.79122.69912.65062.65061.10191.10051.10053.37123.3712
S21.79121.71311.47841.47842.35512.38142.38142.22512.2251
N32.69911.71312.58212.58213.65772.87162.87161.02631.0263
O42.65061.47842.58212.59272.91502.82993.56702.48953.2412
O52.65061.47842.58212.59272.91503.56702.82993.24122.4895
H61.10192.35513.65772.91502.91501.81331.81334.26554.2655
H71.10052.38142.87162.82993.56701.81331.81853.32213.7494
H81.10052.38142.87163.56702.82991.81331.81853.74943.3221
H93.37122.22511.02632.48953.24124.26553.32213.74941.6615
H103.37122.22511.02633.24122.48954.26553.74943.32211.6615

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 100.723 C1 S2 O4 107.945
C1 S2 O5 107.945 S2 C1 H6 106.548
S2 C1 H7 108.507 S2 C1 H8 108.507
S2 N3 H9 105.891 S2 N3 H10 105.891
N3 S2 O4 107.777 N3 S2 O5 107.777
O4 S2 O5 122.526 H6 C1 H7 110.839
H6 C1 H8 110.839 H7 C1 H8 111.422
H9 N3 H10 108.086
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability