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/aug-cc-pVTZ

	hartrees
Energy at 0K	-478.005552
Energy at 298.15K
HF Energy	-478.005552
Nuclear repulsion energy	106.076941

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3015	3005	27.34
2	A'	2983	2973	16.76
3	A'	2961	2951	22.22
4	A'	2583	2574	5.09
5	A'	1468	1463	2.35
6	A'	1453	1448	2.17
7	A'	1379	1374	2.32
8	A'	1257	1253	34.60
9	A'	1074	1070	0.70
10	A'	955	952	5.08
11	A'	824	821	0.65
12	A'	618	616	2.42
13	A'	291	290	2.11
14	A"	3036	3025	24.72
15	A"	3011	3001	2.33
16	A"	1458	1453	8.29
17	A"	1236	1232	0.29
18	A"	1013	1009	0.46
19	A"	772	769	3.36
20	A"	238	237	0.52
21	A"	152	151	11.41

Unscaled Zero Point Vibrational Energy (zpe) 15887.9 cm^-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 15833.9 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/aug-cc-pVTZ

A	B	C
0.94540	0.17601	0.15721

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

Geometric Data calculated at BLYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.527	0.721	0.000
C2	0.000	0.844	0.000
S3	-0.760	-0.861	0.000
H4	1.983	1.720	0.000
H5	1.884	0.186	0.888
H6	1.884	0.186	-0.888
H7	-0.348	1.377	0.890
H8	-0.348	1.377	-0.890
H9	-2.056	-0.463	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5321	2.7812	1.0974	1.0966	1.0966	2.1771	2.1771	3.7735
C2	1.5321		1.8672	2.1672	2.1847	2.1847	1.0943	1.0943	2.4362
S3	2.7812	1.8672		3.7660	2.9798	2.9798	2.4437	2.4437	1.3556
H4	1.0974	2.1672	3.7660		1.7747	1.7747	2.5183	2.5183	4.5903
H5	1.0966	2.1847	2.9798	1.7747		1.7762	2.5304	3.0927	4.0909
H6	1.0966	2.1847	2.9798	1.7747	1.7762		3.0927	2.5304	4.0909
H7	2.1771	1.0943	2.4437	2.5183	2.5304	3.0927		1.7803	2.6634
H8	2.1771	1.0943	2.4437	2.5183	3.0927	2.5304	1.7803		2.6634
H9	3.7735	2.4362	1.3556	4.5903	4.0909	4.0909	2.6634	2.6634

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.408	C1	C2	H7	110.873
C1	C2	H8	110.873	C2	C1	H4	109.903
C2	C1	H5	111.345	C2	C1	H6	111.345
C2	S3	H9	96.930	S3	C2	H7	108.372
S3	C2	H8	108.372	H4	C1	H5	107.976
H4	C1	H6	107.976	H5	C1	H6	108.168
H7	C2	H8	108.872

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.570
2	C	-0.180
3	S	-0.176
4	H	0.154
5	H	0.205
6	H	0.205
7	H	0.156
8	H	0.156
9	H	0.051

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

	x	y	z	Total
	0.160	1.653	0.000	1.661
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.771	-0.282	0.000
y	-0.282	-28.702	0.000
z	0.000	0.000	-29.563

Traceless
	x	y	z
x	3.361	-0.282	0.000
y	-0.282	-1.035	0.000
z	0.000	0.000	-2.326

Polar
3z²-r²	-4.653
x²-y²	2.931
xy	-0.282
xz	0.000
yz	0.000

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

	x	y	z
x	8.420	1.019	0.000
y	1.019	8.025	0.000
z	0.000	0.000	6.873

<r²> (average value of r²) Å²

<r²>	85.693
(<r²>)^1/2	9.257

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-478.006375
Energy at 298.15K	-478.012555
HF Energy	-478.006375
Nuclear repulsion energy	105.816753

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3036	3026	27.39
2	A	3013	3003	4.80
3	A	3005	2994	29.11
4	A	2982	2972	8.62
5	A	2950	2940	31.25
6	A	2579	2570	4.98
7	A	1463	1458	2.39
8	A	1454	1449	8.97
9	A	1442	1437	0.96
10	A	1376	1371	2.80
11	A	1265	1261	20.05
12	A	1246	1242	5.04
13	A	1086	1083	5.80
14	A	1029	1026	0.19
15	A	943	940	8.49
16	A	848	845	4.55
17	A	715	713	1.46
18	A	606	604	4.53
19	A	315	314	0.91
20	A	245	244	1.11
21	A	198	198	10.92

Unscaled Zero Point Vibrational Energy (zpe) 15898.2 cm^-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 15844.1 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/aug-cc-pVTZ

A	B	C
0.95780	0.16969	0.15617

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

Geometric Data calculated at BLYP/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.664	-0.354	-0.053
C2	0.513	0.646	0.091
S3	-1.184	-0.101	-0.083
H4	2.630	0.168	0.017
H5	1.634	-1.110	0.741
H6	1.621	-0.873	-1.016
H7	0.558	1.178	1.047
H8	0.544	1.398	-0.705
H9	-1.116	-0.905	1.008

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5315	2.8594	1.0994	1.0968	1.0956	2.1859	2.1797	3.0268
C2	1.5315		1.8617	2.1712	2.1825	2.1817	1.0947	1.0958	2.4290
S3	2.8594	1.8617		3.8240	3.1044	3.0549	2.4380	2.3705	1.3562
H4	1.0994	2.1712	3.8240		1.7745	1.7801	2.5243	2.5270	4.0207
H5	1.0968	2.1825	3.1044	1.7745		1.7733	2.5471	3.0940	2.7713
H6	1.0956	2.1817	3.0549	1.7801	1.7733		3.0969	2.5328	3.4045
H7	2.1859	1.0947	2.4380	2.5243	2.5471	3.0969		1.7654	2.6728
H8	2.1797	1.0958	2.3705	2.5270	3.0940	2.5328	1.7654		3.3158
H9	3.0268	2.4290	1.3562	4.0207	2.7713	3.4045	2.6728	3.3158

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.498	C1	C2	H7	111.600
C1	C2	H8	111.034	C2	C1	H4	110.152
C2	C1	H5	111.204	C2	C1	H6	111.207
C2	S3	H9	96.761	S3	C2	H7	108.293
S3	C2	H8	103.496	H4	C1	H5	107.809
H4	C1	H6	108.383	H5	C1	H6	107.966
H7	C2	H8	107.401

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.575
2	C	-0.194
3	S	-0.188
4	H	0.165
5	H	0.196
6	H	0.205
7	H	0.153
8	H	0.173
9	H	0.066

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

	x	y	z	Total
	1.535	0.194	0.626	1.669
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.636	1.251	-0.595
y	1.251	-27.951	-1.633
z	-0.595	-1.633	-27.480

Traceless
	x	y	z
x	-1.921	1.251	-0.595
y	1.251	0.607	-1.633
z	-0.595	-1.633	1.314

Polar
3z²-r²	2.628
x²-y²	-1.685
xy	1.251
xz	-0.595
yz	-1.633

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

	x	y	z
x	9.310	0.198	-0.095
y	0.198	7.330	0.063
z	-0.095	0.063	6.847

<r²> (average value of r²) Å²

<r²>	86.358
(<r²>)^1/2	9.293

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: BLYP/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)