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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: MP3=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 MP3=FULL/6-31+G**
 hartrees
Energy at 0K-643.285915
Energy at 298.15K-643.293859
HF Energy-642.408577
Nuclear repulsion energy278.191104
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 MP3=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' 3633 3385 45.79      
2 A' 3280 3056 0.05      
3 A' 3166 2949 0.16      
4 A' 1654 1541 50.06      
5 A' 1510 1407 5.70      
6 A' 1429 1332 12.82      
7 A' 1184 1103 213.10      
8 A' 1038 967 26.88      
9 A' 927 864 127.11      
10 A' 769 717 5.66      
11 A' 710 661 245.96      
12 A' 516 480 52.93      
13 A' 488 455 21.87      
14 A' 302 281 4.67      
15 A" 3748 3491 60.79      
16 A" 3288 3063 0.19      
17 A" 1513 1410 1.76      
18 A" 1397 1301 324.02      
19 A" 1136 1058 3.12      
20 A" 1024 954 0.63      
21 A" 410 382 0.30      
22 A" 342 319 3.91      
23 A" 250 233 0.96      
24 A" 187 174 42.18      

Unscaled Zero Point Vibrational Energy (zpe) 16950.7 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 15791.2 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 MP3=FULL/6-31+G**
ABC
0.15761 0.14637 0.14322

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.666 -0.067 0.000
S2 0.106 -0.131 0.000
N3 0.531 1.485 0.000
O4 0.531 -0.695 1.272
O5 0.531 -0.695 -1.272
H6 -2.017 -1.094 0.000
H7 -1.993 0.450 0.894
H8 -1.993 0.450 -0.894
H9 1.049 1.715 0.837
H10 1.049 1.715 -0.837

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.77292.68992.61522.61521.08521.08391.08393.35383.3538
S21.77291.67101.45451.45452.33072.35462.35462.23562.2356
N32.68991.67102.52352.52353.62512.87092.87091.01071.0107
O42.61521.45452.52352.54302.87562.79773.51802.50283.2434
O52.61521.45452.52352.54302.87563.51802.79773.24342.5028
H61.08522.33073.62512.87562.87561.78491.78494.24144.2414
H71.08392.35462.87092.79773.51801.78491.78903.29523.7218
H81.08392.35462.87093.51802.79771.78491.78903.72183.2952
H93.35382.23561.01072.50283.24344.24143.29523.72181.6734
H103.35382.23561.01073.24342.50284.24143.72183.29521.6734

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 102.670 C1 S2 O4 107.842
C1 S2 O5 107.842 S2 C1 H6 106.786
S2 C1 H7 108.598 S2 C1 H8 108.598
S2 N3 H9 110.522 S2 N3 H10 110.522
N3 S2 O4 107.478 N3 S2 O5 107.478
O4 S2 O5 121.898 H6 C1 H7 110.743
H6 C1 H8 110.743 H7 C1 H8 111.222
H9 N3 H10 111.758
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability