CCCBDB calculation results Page

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/aug-cc-pVDZ

	hartrees
Energy at 0K	-478.051566
Energy at 298.15K
HF Energy	-478.051566
Nuclear repulsion energy	106.656722

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3103	3002	29.92
2	A'	3057	2957	22.94
3	A'	3030	2931	25.30
4	A'	2668	2581	6.53
5	A'	1492	1443	1.65
6	A'	1476	1428	2.08
7	A'	1400	1355	2.19
8	A'	1280	1238	36.04
9	A'	1105	1069	0.83
10	A'	991	959	3.92
11	A'	842	814	0.69
12	A'	662	641	2.43
13	A'	293	284	2.25
14	A"	3123	3021	32.02
15	A"	3099	2998	1.74
16	A"	1481	1433	7.58
17	A"	1259	1218	0.27
18	A"	1031	997	0.43
19	A"	777	752	2.51
20	A"	248	240	0.40
21	A"	153	148	14.25

Unscaled Zero Point Vibrational Energy (zpe) 16286.0 cm^-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 15753.5 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/aug-cc-pVDZ

A	B	C
0.94608	0.17920	0.15984

See section I.F.4 to change rotational constant units

Geometric Data calculated at TPSSh/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.521	0.701	0.000
C2	0.000	0.839	0.000
S3	-0.757	-0.848	0.000
H4	1.983	1.699	0.000
H5	1.870	0.161	0.891
H6	1.870	0.161	-0.891
H7	-0.340	1.376	0.894
H8	-0.340	1.376	-0.894
H9	-2.053	-0.447	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5274	2.7553	1.0995	1.0987	1.0987	2.1721	2.1721	3.7542
C2	1.5274		1.8487	2.1619	2.1790	2.1790	1.0970	1.0970	2.4225
S3	2.7553	1.8487		3.7413	2.9518	2.9518	2.4331	2.4331	1.3561
H4	1.0995	2.1619	3.7413		1.7808	1.7808	2.5100	2.5100	4.5715
H5	1.0987	2.1790	2.9518	1.7808		1.7825	2.5215	3.0893	4.0683
H6	1.0987	2.1790	2.9518	1.7808	1.7825		3.0893	2.5215	4.0683
H7	2.1721	1.0970	2.4331	2.5100	2.5215	3.0893		1.7873	2.6570
H8	2.1721	1.0970	2.4331	2.5100	3.0893	2.5215	1.7873		2.6570
H9	3.7542	2.4225	1.3561	4.5715	4.0683	4.0683	2.6570	2.6570

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.028	C1	C2	H7	110.650
C1	C2	H8	110.650	C2	C1	H4	109.700
C2	C1	H5	111.093	C2	C1	H6	111.093
C2	S3	H9	97.009	S3	C2	H7	108.681
S3	C2	H8	108.681	H4	C1	H5	108.219
H4	C1	H6	108.219	H5	C1	H6	108.421
H7	C2	H8	109.103

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.418
2	C	0.211
3	S	0.006
4	H	-0.126
5	H	-0.118
6	H	-0.118
7	H	-0.193
8	H	-0.193
9	H	0.113

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.121	1.724	0.000	1.729
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	8.017	0.964	0.000
y	0.964	7.641	0.000
z	0.000	0.000	6.482

<r²> (average value of r²) Å²

<r²>	84.422
(<r²>)^1/2	9.188

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/aug-cc-pVDZ

	hartrees
Energy at 0K	-478.052364
Energy at 298.15K	-478.058622
HF Energy	-478.052364
Nuclear repulsion energy	106.419630

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3124	3021	34.03
2	A	3101	3000	6.04
3	A	3091	2990	31.84
4	A	3057	2957	15.26
5	A	3022	2923	32.74
6	A	2667	2580	6.07
7	A	1487	1438	1.66
8	A	1479	1430	8.34
9	A	1462	1415	0.70
10	A	1398	1352	2.64
11	A	1287	1245	21.40
12	A	1268	1227	4.97
13	A	1111	1074	5.49
14	A	1059	1025	0.72
15	A	980	948	6.98
16	A	857	829	4.64
17	A	725	701	1.28
18	A	648	627	4.78
19	A	320	309	1.40
20	A	257	248	1.00
21	A	201	194	13.33

Unscaled Zero Point Vibrational Energy (zpe) 16299.5 cm^-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 15766.5 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/aug-cc-pVDZ

A	B	C
0.95415	0.17320	0.15899

See section I.F.4 to change rotational constant units

Geometric Data calculated at TPSSh/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.647	-0.355	-0.054
C2	0.506	0.648	0.092
S3	-1.172	-0.100	-0.081
H4	2.616	0.164	0.013
H5	1.611	-1.111	0.743
H6	1.592	-0.872	-1.020
H7	0.555	1.179	1.051
H8	0.540	1.401	-0.707
H9	-1.087	-0.928	0.990

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5260	2.8302	1.1011	1.0991	1.0977	2.1829	2.1754	2.9823
C2	1.5260		1.8444	2.1661	2.1764	2.1746	1.0974	1.0984	2.4136
S3	2.8302	1.8444		3.7977	3.0729	3.0195	2.4287	2.3605	1.3566
H4	1.1011	2.1661	3.7977		1.7800	1.7865	2.5204	2.5210	3.9823
H5	1.0991	2.1764	3.0729	1.7800		1.7794	2.5401	3.0912	2.7154
H6	1.0977	2.1746	3.0195	1.7865	1.7794		3.0943	2.5243	3.3503
H7	2.1829	1.0974	2.4287	2.5204	2.5401	3.0943		1.7720	2.6718
H8	2.1754	1.0984	2.3605	2.5210	3.0912	2.5243	1.7720		3.3089
H9	2.9823	2.4136	1.3566	3.9823	2.7154	3.3503	2.6718	3.3089

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.888	C1	C2	H7	111.587
C1	C2	H8	110.929	C2	C1	H4	110.030
C2	C1	H5	110.964	C2	C1	H6	110.903
C2	S3	H9	96.692	S3	C2	H7	108.618
S3	C2	H8	103.759	H4	C1	H5	107.997
H4	C1	H6	108.671	H5	C1	H6	108.187
H7	C2	H8	107.608

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.480
2	C	-0.030
3	S	0.058
4	H	-0.138
5	H	-0.141
6	H	-0.101
7	H	-0.143
8	H	-0.097
9	H	0.113

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.606	0.171	0.670	1.749
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	8.808	0.231	-0.061
y	0.231	6.957	0.019
z	-0.061	0.019	6.505

<r²> (average value of r²) Å²

<r²>	84.981
(<r²>)^1/2	9.218

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)