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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: B2PLYP=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-644.204399
Energy at 298.15K-644.212198
HF Energy-643.863016
Nuclear repulsion energy277.070022
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/6-311G*
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' 3553 3553 33.74      
2 A' 3202 3202 0.72      
3 A' 3099 3099 0.89      
4 A' 1672 1672 49.48      
5 A' 1490 1490 7.85      
6 A' 1400 1400 16.42      
7 A' 1136 1136 194.76      
8 A' 1020 1020 22.70      
9 A' 899 899 123.97      
10 A' 730 730 19.09      
11 A' 683 683 250.00      
12 A' 496 496 46.71      
13 A' 470 470 12.23      
14 A' 298 298 4.75      
15 A" 3660 3660 39.80      
16 A" 3212 3212 1.04      
17 A" 1488 1488 4.07      
18 A" 1359 1359 242.50      
19 A" 1132 1132 4.24      
20 A" 1003 1003 0.78      
21 A" 402 402 0.08      
22 A" 332 332 2.97      
23 A" 231 231 0.52      
24 A" 177 177 43.07      

Unscaled Zero Point Vibrational Energy (zpe) 16571.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16571.6 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/6-311G*
ABC
0.15587 0.14485 0.14242

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.675 -0.056 0.000
S2 0.110 -0.138 0.000
N3 0.531 1.493 0.000
O4 0.531 -0.700 1.275
O5 0.531 -0.700 -1.275
H6 -2.038 -1.082 0.000
H7 -2.002 0.464 0.896
H8 -2.002 0.464 -0.896
H9 1.053 1.722 0.836
H10 1.053 1.722 -0.836

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.78682.69572.62852.62851.08811.08661.08663.36203.3620
S21.78681.68381.45631.45632.34632.37172.37172.24652.2465
N32.69571.68382.53672.53673.63732.87712.87711.01181.0118
O42.62851.45632.53672.55102.89382.81373.53392.51643.2554
O52.62851.45632.53672.55102.89383.53392.81373.25542.5164
H61.08812.34633.63732.89382.89381.78761.78764.25634.2563
H71.08662.37172.87712.81373.53391.78761.79223.30423.7302
H81.08662.37172.87713.53392.81371.78761.79223.73023.3042
H93.36202.24651.01182.51643.25544.25633.30423.73021.6721
H103.36202.24651.01183.25542.51644.25633.73023.30421.6721

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 101.885 C1 S2 O4 107.858
C1 S2 O5 107.858 S2 C1 H6 106.874
S2 C1 H7 108.805 S2 C1 H8 108.805
S2 N3 H9 110.406 S2 N3 H10 110.406
N3 S2 O4 107.549 N3 S2 O5 107.549
O4 S2 O5 122.288 H6 C1 H7 110.562
H6 C1 H8 110.562 H7 C1 H8 111.106
H9 N3 H10 111.447
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability