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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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=FULLultrafine/STO-3G
 hartrees
Energy at 0K-635.995670
Energy at 298.15K 
HF Energy-635.891281
Nuclear repulsion energy249.801412
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=FULLultrafine/STO-3G
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' 3550 3550 0.56      
2 A' 3390 3390 29.51      
3 A' 3340 3340 16.59      
4 A' 1840 1840 4.31      
5 A' 1647 1647 3.42      
6 A' 1431 1431 4.47      
7 A' 1085 1085 47.73      
8 A' 972 972 12.48      
9 A' 859 859 36.82      
10 A' 621 621 71.49      
11 A' 522 522 87.04      
12 A' 289 289 13.02      
13 A' 249 249 5.07      
14 A' 210 210 5.56      
15 A" 3587 3587 20.15      
16 A" 3554 3554 1.09      
17 A" 1650 1650 2.83      
18 A" 1121 1121 10.97      
19 A" 1010 1010 32.63      
20 A" 908 908 4.50      
21 A" 271 271 10.37      
22 A" 189 189 6.62      
23 A" 109 109 35.13      
24 A" 33 33 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 16218.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16218.1 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=FULLultrafine/STO-3G
ABC
0.12261 0.11861 0.11598

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.566 1.722 0.000
S2 -0.156 -0.176 0.000
N3 1.813 0.139 0.000
O4 -0.566 -0.851 1.416
O5 -0.566 -0.851 -1.416
H6 -1.658 1.844 0.000
H7 -0.118 2.154 0.905
H8 -0.118 2.154 -0.905
H9 2.074 -0.510 0.817
H10 2.074 -0.510 -0.817

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.94172.85712.93702.93701.09921.09851.09853.55193.5519
S21.94171.99411.62121.62122.51742.50002.50002.39832.3983
N32.85711.99412.94002.94003.86712.93342.93341.07601.0760
O42.93701.62122.94002.83183.23473.08113.82352.72783.4742
O52.93701.62122.94002.83183.23473.82353.08113.47422.7278
H61.09922.51743.86713.23473.23471.81341.81344.48744.4874
H71.09852.50002.93343.08113.82351.81341.81023.45053.8556
H81.09852.50002.93343.82353.08111.81341.81023.85563.4505
H93.55192.39831.07602.72783.47424.48743.45053.85561.6348
H103.55192.39831.07603.47422.72784.48743.85563.45051.6348

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 93.078 C1 S2 O4 110.718
C1 S2 O5 110.718 S2 C1 H6 108.561
S2 C1 H7 107.361 S2 C1 H8 107.361
S2 N3 H9 98.272 S2 N3 H10 98.272
N3 S2 O4 108.380 N3 S2 O5 108.380
O4 S2 O5 121.702 H6 C1 H7 111.207
H6 C1 H8 111.207 H7 C1 H8 110.959
H9 N3 H10 98.873
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability