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 BLYP/Def2TZVPP

	hartrees
Energy at 0K	-478.002262
Energy at 298.15K
HF Energy	-478.002262
Nuclear repulsion energy	106.279607

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 BLYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3022	3022	27.02
2	A'	2982	2982	20.79
3	A'	2964	2964	22.29
4	A'	2586	2586	7.40
5	A'	1470	1470	2.08
6	A'	1455	1455	2.31
7	A'	1381	1381	2.72
8	A'	1260	1260	34.10
9	A'	1077	1077	0.90
10	A'	958	958	4.30
11	A'	830	830	0.60
12	A'	625	625	1.74
13	A'	292	292	2.09
14	A"	3038	3038	32.14
15	A"	3013	3013	0.37
16	A"	1460	1460	8.44
17	A"	1237	1237	0.45
18	A"	1014	1014	0.62
19	A"	774	774	3.45
20	A"	241	241	0.51
21	A"	152	152	13.08

Unscaled Zero Point Vibrational Energy (zpe) 15914.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15914.4 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 BLYP/Def2TZVPP

A	B	C
0.94645	0.17696	0.15799

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

Geometric Data calculated at BLYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.528	0.713	0.000
C2	0.000	0.840	0.000
S3	-0.761	-0.855	0.000
H4	1.987	1.709	0.000
H5	1.883	0.176	0.888
H6	1.883	0.176	-0.888
H7	-0.344	1.378	0.890
H8	-0.344	1.378	-0.890
H9	-2.052	-0.453	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5330	2.7744	1.0976	1.0969	1.0969	2.1763	2.1763	3.7651
C2	1.5330		1.8588	2.1689	2.1852	2.1852	1.0951	1.0951	2.4260
S3	2.7744	1.8588		3.7592	2.9737	2.9737	2.4403	2.4403	1.3525
H4	1.0976	2.1689	3.7592		1.7752	1.7752	2.5168	2.5168	4.5821
H5	1.0969	2.1852	2.9737	1.7752		1.7764	2.5303	3.0926	4.0830
H6	1.0969	2.1852	2.9737	1.7752	1.7764		3.0926	2.5303	4.0830
H7	2.1763	1.0951	2.4403	2.5168	2.5303	3.0926		1.7798	2.6581
H8	2.1763	1.0951	2.4403	2.5168	3.0926	2.5303	1.7798		2.6581
H9	3.7651	2.4260	1.3525	4.5821	4.0830	4.0830	2.6581	2.6581

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.393	C1	C2	H7	110.708
C1	C2	H8	110.708	C2	C1	H4	109.974
C2	C1	H5	111.310	C2	C1	H6	111.310
C2	S3	H9	96.868	S3	C2	H7	108.637
S3	C2	H8	108.637	H4	C1	H5	107.987
H4	C1	H6	107.987	H5	C1	H6	108.146
H7	C2	H8	108.704

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.235
2	C	-0.123
3	S	-0.194
4	H	0.080
5	H	0.090
6	H	0.090
7	H	0.099
8	H	0.099
9	H	0.094

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

	x	y	z	Total
	0.086	1.590	0.000	1.592
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.517	-0.244	0.000
y	-0.244	-28.487	0.000
z	0.000	0.000	-29.235

Traceless
	x	y	z
x	3.344	-0.244	0.000
y	-0.244	-1.111	0.000
z	0.000	0.000	-2.233

Polar
3z²-r²	-4.466
x²-y²	2.970
xy	-0.244
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.706	1.012	0.000
y	1.012	7.297	0.000
z	0.000	0.000	5.566

<r²> (average value of r²) Å²

<r²>	85.231
(<r²>)^1/2	9.232

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/Def2TZVPP

	hartrees
Energy at 0K	-478.003199
Energy at 298.15K
HF Energy	-478.003199
Nuclear repulsion energy	106.027440

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 BLYP/Def2TZVPP

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	3039	3039	31.01	10.40	0.75	0.86
2	A	3015	3015	11.32	86.65	0.75	0.86
3	A	3008	3008	23.10	104.27	0.68	0.81
4	A	2981	2981	12.13	143.81	0.10	0.18
5	A	2954	2954	31.64	199.61	0.06	0.12
6	A	2582	2582	7.09	115.04	0.25	0.41
7	A	1465	1465	2.36	5.34	0.74	0.85
8	A	1456	1456	8.81	8.50	0.74	0.85
9	A	1443	1443	1.25	12.41	0.75	0.86
10	A	1378	1378	2.47	1.08	0.71	0.83
11	A	1269	1269	19.30	1.87	0.63	0.77
12	A	1247	1247	4.64	3.72	0.73	0.85
13	A	1090	1090	6.05	4.00	0.70	0.82
14	A	1031	1031	0.20	4.12	0.23	0.38
15	A	945	945	7.78	4.70	0.69	0.82
16	A	853	853	4.72	1.82	0.46	0.63
17	A	717	717	1.69	2.39	0.27	0.43
18	A	612	612	3.62	12.08	0.25	0.40
19	A	317	317	1.13	1.61	0.44	0.62
20	A	249	249	1.65	0.50	0.54	0.70
21	A	202	202	11.86	3.79	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 15925.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15925.9 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 BLYP/Def2TZVPP

A	B	C
0.96047	0.17052	0.15691

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

Geometric Data calculated at BLYP/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.662	-0.352	-0.052
C2	0.507	0.644	0.091
S3	-1.180	-0.101	-0.082
H4	2.627	0.171	0.015
H5	1.635	-1.107	0.743
H6	1.618	-0.874	-1.015
H7	0.556	1.181	1.045
H8	0.540	1.398	-0.706
H9	-1.112	-0.903	1.006

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5324	2.8535	1.0996	1.0972	1.0960	2.1854	2.1789	3.0196
C2	1.5324		1.8521	2.1740	2.1830	2.1824	1.0956	1.0967	2.4186
S3	2.8535	1.8521		3.8181	3.1009	3.0489	2.4346	2.3649	1.3532
H4	1.0996	2.1740	3.8181		1.7748	1.7807	2.5238	2.5259	4.0143
H5	1.0972	2.1830	3.1009	1.7748		1.7733	2.5473	3.0938	2.7665
H6	1.0960	2.1824	3.0489	1.7807	1.7733		3.0970	2.5335	3.3964
H7	2.1854	1.0956	2.4346	2.5238	2.5473	3.0970		1.7638	2.6689
H8	2.1789	1.0967	2.3649	2.5259	3.0938	2.5335	1.7638		3.3088
H9	3.0196	2.4186	1.3532	4.0143	2.7665	3.3964	2.6689	3.3088

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.607	C1	C2	H7	111.440
C1	C2	H8	110.852	C2	C1	H4	110.294
C2	C1	H5	111.153	C2	C1	H6	111.176
C2	S3	H9	96.738	S3	C2	H7	108.630
S3	C2	H8	103.661	H4	C1	H5	107.783
H4	C1	H6	108.396	H5	C1	H6	107.917
H7	C2	H8	107.134

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.213
2	C	-0.115
3	S	-0.193
4	H	0.076
5	H	0.072
6	H	0.085
7	H	0.099
8	H	0.098
9	H	0.090

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

	x	y	z	Total
	1.438	0.160	0.637	1.581
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.391	1.250	-0.646
y	1.250	-27.674	-1.579
z	-0.646	-1.579	-27.243

Traceless
	x	y	z
x	-1.932	1.250	-0.646
y	1.250	0.643	-1.579
z	-0.646	-1.579	1.290

Polar
3z²-r²	2.579
x²-y²	-1.717
xy	1.250
xz	-0.646
yz	-1.579

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.457	0.399	0.029
y	0.399	6.317	-0.249
z	0.029	-0.249	5.999

<r²> (average value of r²) Å²

<r²>	85.915
(<r²>)^1/2	9.269

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: BLYP/Def2TZVPP

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: BLYP/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)