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All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: TPSSh/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no CS 1A'
1 2 yes C1 1A

Conformer 1 (CS)

Jump to S1C2
Energy calculated at TPSSh/TZVP
 hartrees
Energy at 0K-478.073482
Energy at 298.15K 
HF Energy-478.073482
Nuclear repulsion energy106.892279
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 TPSSh/TZVP
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 3100 2988 30.03      
2 A' 3059 2948 22.45      
3 A' 3034 2924 23.82      
4 A' 2669 2573 10.36      
5 A' 1518 1463 1.97      
6 A' 1501 1447 2.14      
7 A' 1425 1374 3.20      
8 A' 1304 1257 44.18      
9 A' 1113 1072 1.43      
10 A' 990 954 3.44      
11 A' 852 821 1.44      
12 A' 662 638 2.26      
13 A' 292 281 2.83      
14 A" 3121 3008 35.24      
15 A" 3096 2984 0.83      
16 A" 1507 1453 8.82      
17 A" 1275 1229 0.77      
18 A" 1044 1006 0.59      
19 A" 788 759 2.92      
20 A" 254 245 0.60      
21 A" 160 154 20.57      

Unscaled Zero Point Vibrational Energy (zpe) 16383.0 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 15788.3 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 TPSSh/TZVP
ABC
0.95131 0.17969 0.16025

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.518 0.702 0.000
C2 0.000 0.839 0.000
S3 -0.756 -0.848 0.000
H4 1.980 1.693 0.000
H5 1.865 0.165 0.886
H6 1.865 0.165 -0.886
H7 -0.338 1.374 0.888
H8 -0.338 1.374 -0.888
H9 -2.045 -0.448 0.000

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7 H8 H9
C11.52422.75191.09341.09241.09242.16462.16463.7441
C21.52421.84832.15642.17222.17221.09071.09072.4163
S32.75191.84833.73372.94662.94662.42932.42931.3498
H41.09342.15643.73371.76971.76972.50262.50264.5591
H51.09242.17222.94661.76971.77142.51363.07634.0563
H61.09242.17222.94661.76971.77143.07632.51364.0563
H72.16461.09072.42932.50262.51363.07631.77582.6502
H82.16461.09072.42932.50263.07632.51361.77582.6502
H93.74412.41631.34984.55914.05634.05632.65022.6502

picture of ethanethiol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 S3 108.992 C1 C2 H7 110.658
C1 C2 H8 110.658 C2 C1 H4 109.842
C2 C1 H5 111.155 C2 C1 H6 111.155
C2 S3 H9 96.909 S3 C2 H7 108.748
S3 C2 H8 108.748 H4 C1 H5 108.121
H4 C1 H6 108.121 H5 C1 H6 108.344
H7 C2 H8 108.993
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.329      
2 C -0.220      
3 S -0.155      
4 H 0.116      
5 H 0.119      
6 H 0.119      
7 H 0.133      
8 H 0.133      
9 H 0.085      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.034 1.764 0.000 1.765
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.992 0.966 0.000
y 0.966 6.743 0.000
z 0.000 0.000 4.939


<r2> (average value of r2) Å2
<r2> 84.055
(<r2>)1/2 9.168

Conformer 2 (C1)

Jump to S1C1
Energy calculated at TPSSh/TZVP
 hartrees
Energy at 0K-478.074351
Energy at 298.15K-478.080613
HF Energy-478.074351
Nuclear repulsion energy106.628788
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 TPSSh/TZVP
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A 3122 3008 33.56      
2 A 3099 2987 6.27      
3 A 3087 2975 32.94      
4 A 3061 2950 13.32      
5 A 3024 2915 30.66      
6 A 2669 2572 9.36      
7 A 1513 1458 2.65      
8 A 1504 1450 8.86      
9 A 1490 1436 1.19      
10 A 1422 1370 2.66      
11 A 1311 1263 23.68      
12 A 1285 1239 4.09      
13 A 1123 1082 8.48      
14 A 1065 1027 0.24      
15 A 980 944 8.02      
16 A 869 837 6.82      
17 A 733 707 1.79      
18 A 648 625 4.89      
19 A 319 307 2.32      
20 A 261 252 1.33      
21 A 194 187 18.50      

Unscaled Zero Point Vibrational Energy (zpe) 16389.9 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 15794.9 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 TPSSh/TZVP
ABC
0.96182 0.17336 0.15920

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.646 -0.353 -0.053
C2 0.506 0.646 0.091
S3 -1.171 -0.100 -0.081
H4 2.611 0.161 0.012
H5 1.613 -1.105 0.740
H6 1.593 -0.871 -1.013
H7 0.556 1.176 1.043
H8 0.541 1.395 -0.703
H9 -1.086 -0.918 0.990

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7 H8 H9
C11.52292.82931.09511.09291.09162.17522.16782.9784
C21.52291.84422.16102.17052.16821.09091.09162.4061
S32.82931.84423.79233.07163.01752.42372.35621.3501
H41.09512.16103.79231.76881.77532.51352.51333.9731
H51.09292.17053.07161.76881.76812.53233.07852.7165
H61.09162.16823.01751.77531.76813.08132.51703.3448
H72.17521.09092.42372.51352.53233.08131.76002.6614
H82.16781.09162.35622.51333.07852.51701.76003.2953
H92.97842.40611.35013.97312.71653.34482.66143.2953

picture of ethanethiol state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 S3 113.995 C1 C2 H7 111.575
C1 C2 H8 110.939 C2 C1 H4 110.193
C2 C1 H5 111.074 C2 C1 H6 110.971
C2 S3 H9 96.522 S3 C2 H7 108.597
S3 C2 H8 103.780 H4 C1 H5 107.881
H4 C1 H6 108.554 H5 C1 H6 108.065
H7 C2 H8 107.492
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.304      
2 C -0.232      
3 S -0.145      
4 H 0.106      
5 H 0.105      
6 H 0.121      
7 H 0.139      
8 H 0.130      
9 H 0.080      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.589 0.102 0.770 1.768
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.700 0.485 0.087
y 0.485 5.726 -0.347
z 0.087 -0.347 5.450


<r2> (average value of r2) Å2
<r2> 84.715
(<r2>)1/2 9.204