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All results from a given calculation for CH3SO2NH2 (methanesulfonamide)

using model chemistry: QCISD/3-21G*

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/3-21G*
 hartrees
Energy at 0K-639.815937
Energy at 298.15K-639.823725
HF Energy-639.218995
Nuclear repulsion energy277.576910
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/3-21G*
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' 3494 3358 35.73      
2 A' 3135 3013 2.89      
3 A' 3057 2938 1.32      
4 A' 1683 1617 59.41      
5 A' 1542 1482 6.65      
6 A' 1464 1407 16.36      
7 A' 1180 1134 172.22      
8 A' 1055 1014 30.32      
9 A' 940 903 204.76      
10 A' 768 738 41.80      
11 A' 532 511 129.64      
12 A' 491 472 35.16      
13 A' 440 422 221.73      
14 A' 315 303 0.39      
15 A" 3618 3478 41.68      
16 A" 3146 3024 3.48      
17 A" 1544 1484 3.06      
18 A" 1424 1369 201.96      
19 A" 1100 1057 1.47      
20 A" 1034 994 0.12      
21 A" 431 414 0.32      
22 A" 343 330 3.24      
23 A" 249 239 0.02      
24 A" 168 161 19.97      

Unscaled Zero Point Vibrational Energy (zpe) 16575.0 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 15930.3 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/3-21G*
ABC
0.15534 0.14620 0.14400

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.659 -0.048 0.000
S2 0.115 -0.136 0.000
N3 0.537 1.459 0.000
O4 0.537 -0.707 1.275
O5 0.537 -0.707 -1.275
H6 -2.062 -1.069 0.000
H7 -2.002 0.480 0.897
H8 -2.002 0.480 -0.897
H9 0.914 1.837 0.866
H10 0.914 1.837 -0.866

Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C11.77652.66362.62412.62411.09711.09561.09563.30533.3053
S21.77651.64961.45971.45972.36792.38022.38022.29792.2979
N32.66361.64962.51352.51353.62502.86542.86541.01761.0176
O42.62411.45972.51352.55012.91712.82863.54612.60413.3466
O52.62411.45972.51352.55012.91713.54612.82863.34662.6041
H61.09712.36793.62502.91712.91711.79051.79054.24814.2481
H71.09562.38022.86542.82863.54611.79051.79373.21663.6681
H81.09562.38022.86543.54612.82861.79051.79373.66813.2166
H93.30532.29791.01762.60413.34664.24813.21663.66811.7328
H103.30532.29791.01763.34662.60414.24813.66813.21661.7328

picture of methanesulfonamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 N3 101.991 C1 S2 O4 107.960
C1 S2 O5 107.960 S2 C1 H6 108.662
S2 C1 H7 109.655 S2 C1 H8 109.655
S2 N3 H9 116.989 S2 N3 H10 116.989
N3 S2 O4 107.721 N3 S2 O5 107.721
O4 S2 O5 121.740 H6 C1 H7 109.481
H6 C1 H8 109.481 H7 C1 H8 109.886
H9 N3 H10 116.726
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability