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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: CCSD/TZVP

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/TZVP
 hartrees
Energy at 0K-643.404748
Energy at 298.15K-643.412605
HF Energy-642.494807
Nuclear repulsion energy276.296077
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/TZVP
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' 3560 3398 34.91      
2 A' 3214 3068 0.42      
3 A' 3105 2964 0.51      
4 A' 1617 1543 40.70      
5 A' 1480 1413 5.06      
6 A' 1400 1337 8.46      
7 A' 1142 1090 195.11      
8 A' 1015 968 22.50      
9 A' 908 867 106.64      
10 A' 742 708 56.99      
11 A' 726 692 179.00      
12 A' 500 477 57.85      
13 A' 469 448 18.05      
14 A' 296 282 5.28      
15 A" 3669 3502 43.62      
16 A" 3223 3076 0.65      
17 A" 1482 1415 1.16      
18 A" 1360 1298 270.98      
19 A" 1119 1068 5.57      
20 A" 1004 958 0.30      
21 A" 404 386 0.46      
22 A" 335 320 2.82      
23 A" 232 221 4.49      
24 A" 183 175 40.83      

Unscaled Zero Point Vibrational Energy (zpe) 16591.8 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 15835.2 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 CCSD/TZVP
ABC
0.15530 0.14409 0.14132

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.683 -0.057 0.000
S2 0.106 -0.136 0.000
N3 0.535 1.496 0.000
O4 0.535 -0.700 1.280
O5 0.535 -0.700 -1.280
H6 -2.040 -1.086 0.000
H7 -2.004 0.465 0.898
H8 -2.004 0.465 -0.898
H9 1.069 1.703 0.835
H10 1.069 1.703 -0.835

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.79092.70862.64082.64081.08831.08701.08703.37253.3725
S21.79091.68811.46291.46292.34612.37002.37002.23832.2383
N32.70861.68812.54172.54173.64652.88372.88371.01261.0126
O42.64081.46292.54172.55952.90142.81953.54202.50153.2455
O52.64081.46292.54172.55952.90143.54202.81953.24552.5015
H61.08832.34613.64652.90142.90141.79221.79224.25914.2591
H71.08702.37002.88372.81953.54201.79221.79573.31343.7387
H81.08702.37002.88373.54202.81951.79221.79573.73873.3134
H93.37252.23831.01262.50153.24554.25913.31343.73871.6704
H103.37252.23831.01263.24552.50154.25913.73873.31341.6704

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 102.219 C1 S2 O4 108.087
C1 S2 O5 108.087 S2 C1 H6 106.580
S2 C1 H7 108.387 S2 C1 H8 108.387
S2 N3 H9 109.392 S2 N3 H10 109.392
N3 S2 O4 107.323 N3 S2 O5 107.323
O4 S2 O5 122.047 H6 C1 H7 110.958
H6 C1 H8 110.958 H7 C1 H8 111.383
H9 N3 H10 111.143
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability