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All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

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 B2PLYP=FULLultrafine/6-31+G**
 hartrees
Energy at 0K-477.767050
Energy at 298.15K 
HF Energy-477.619989
Nuclear repulsion energy107.176870
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/6-31+G**
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' 3160 3160 24.02      
2 A' 3104 3104 23.85      
3 A' 3081 3081 23.17      
4 A' 2745 2745 13.68      
5 A' 1531 1531 2.96      
6 A' 1518 1518 3.43      
7 A' 1444 1444 4.77      
8 A' 1337 1337 46.10      
9 A' 1132 1132 2.49      
10 A' 1012 1012 2.98      
11 A' 881 881 2.70      
12 A' 684 684 1.26      
13 A' 308 308 2.66      
14 A" 3173 3173 28.16      
15 A" 3151 3151 0.03      
16 A" 1520 1520 9.86      
17 A" 1288 1288 0.60      
18 A" 1068 1068 0.71      
19 A" 805 805 3.10      
20 A" 260 260 0.99      
21 A" 160 160 20.24      

Unscaled Zero Point Vibrational Energy (zpe) 16679.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16679.4 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/6-31+G**
ABC
0.95848 0.18043 0.16100

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.519 0.696 0.000
C2 0.000 0.831 0.000
S3 -0.758 -0.842 0.000
H4 1.980 1.686 0.000
H5 1.867 0.160 0.884
H6 1.867 0.160 -0.884
H7 -0.332 1.374 0.885
H8 -0.332 1.374 -0.885
H9 -2.037 -0.443 0.000

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7 H8 H9
C11.52462.74781.09191.09141.09142.16032.16033.7341
C21.52461.83722.15692.17192.17191.09041.09042.4030
S32.74781.83723.72692.94542.94542.42472.42471.3405
H41.09192.15693.72691.76741.76742.49532.49534.5469
H51.09142.17192.94541.76741.76892.51143.07244.0482
H61.09142.17192.94541.76741.76893.07242.51144.0482
H72.16031.09042.42472.49532.51143.07241.77092.6450
H82.16031.09042.42472.49533.07242.51141.77092.6450
H93.73412.40301.34054.54694.04824.04822.64502.6450

picture of ethanethiol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 S3 109.291 C1 C2 H7 110.300
C1 C2 H8 110.300 C2 C1 H4 109.945
C2 C1 H5 111.166 C2 C1 H6 111.166
C2 S3 H9 97.023 S3 C2 H7 109.164
S3 C2 H8 109.164 H4 C1 H5 108.094
H4 C1 H6 108.094 H5 C1 H6 108.265
H7 C2 H8 108.596
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B2PLYP=FULLultrafine/6-31+G**
 hartrees
Energy at 0K-477.768142
Energy at 298.15K 
HF Energy-477.620778
Nuclear repulsion energy106.954357
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/6-31+G**
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 3174 3174 27.59 11.78 0.75 0.86
2 A 3155 3155 9.46 87.36 0.73 0.85
3 A 3144 3144 22.19 107.29 0.68 0.81
4 A 3106 3106 16.68 114.15 0.12 0.22
5 A 3073 3073 27.44 148.44 0.04 0.07
6 A 2739 2739 11.71 119.50 0.30 0.46
7 A 1525 1525 3.15 6.38 0.75 0.85
8 A 1519 1519 10.60 9.71 0.75 0.85
9 A 1504 1504 1.67 11.68 0.69 0.82
10 A 1441 1441 4.50 2.01 0.73 0.85
11 A 1341 1341 24.29 1.45 0.44 0.61
12 A 1301 1301 3.04 6.55 0.72 0.83
13 A 1147 1147 12.07 5.86 0.64 0.78
14 A 1086 1086 0.42 4.64 0.23 0.37
15 A 1004 1004 6.47 6.78 0.75 0.86
16 A 891 891 8.69 2.44 0.66 0.80
17 A 755 755 1.92 2.25 0.35 0.52
18 A 672 672 3.89 15.95 0.26 0.41
19 A 334 334 2.19 1.16 0.24 0.39
20 A 269 269 1.86 0.21 0.51 0.67
21 A 229 229 19.70 0.70 0.74 0.85

Unscaled Zero Point Vibrational Energy (zpe) 16704.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16704.3 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 B2PLYP=FULLultrafine/6-31+G**
ABC
0.96566 0.17470 0.16011

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.642 -0.351 -0.054
C2 0.499 0.646 0.091
S3 -1.168 -0.098 -0.078
H4 2.604 0.164 0.011
H5 1.612 -1.103 0.737
H6 1.589 -0.869 -1.013
H7 0.559 1.176 1.042
H8 0.540 1.396 -0.700
H9 -1.056 -0.956 0.947

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7 H8 H9
C11.52352.82131.09341.09211.09062.16972.16442.9400
C21.52351.83332.16062.17142.16821.09081.09132.3906
S32.82131.83333.78193.06623.01202.42072.35361.3412
H41.09342.16063.78191.76601.77302.50392.50613.9398
H51.09212.17143.06621.76601.76592.52913.07602.6796
H61.09062.16823.01201.77301.76593.07682.51573.2933
H72.16971.09082.42072.50392.52913.07681.75642.6757
H82.16441.09132.35362.50613.07602.51571.75643.2853
H92.94002.39061.34123.93982.67963.29332.67573.2853

picture of ethanethiol state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 S3 114.064 C1 C2 H7 111.106
C1 C2 H8 110.653 C2 C1 H4 110.220
C2 C1 H5 111.160 C2 C1 H6 110.992
C2 S3 H9 96.483 S3 C2 H7 109.105
S3 C2 H8 104.290 H4 C1 H5 107.814
H4 C1 H6 108.542 H5 C1 H6 108.003
H7 C2 H8 107.207
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability