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 HF/6-311G*

	hartrees
Energy at 0K	-476.772259
Energy at 298.15K	-476.778697
HF Energy	-476.772259
Nuclear repulsion energy	107.595038

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 HF/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3250	2940	60.62
2	A'	3224	2916	21.37
3	A'	3187	2883	33.40
4	A'	2827	2557	16.92
5	A'	1637	1481	1.54
6	A'	1629	1473	3.51
7	A'	1551	1403	2.41
8	A'	1444	1306	58.56
9	A'	1211	1095	3.17
10	A'	1059	958	2.62
11	A'	946	855	3.53
12	A'	721	652	3.73
13	A'	327	296	2.51
14	A"	3280	2966	50.92
15	A"	3249	2938	9.16
16	A"	1628	1473	7.98
17	A"	1389	1256	1.09
18	A"	1151	1041	2.24
19	A"	854	772	4.17
20	A"	272	246	2.33
21	A"	199	180	23.57

Unscaled Zero Point Vibrational Energy (zpe) 17517.9 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 15843.1 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 HF/6-311G*

A	B	C
0.97249	0.18107	0.16175

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

Geometric Data calculated at HF/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.518	0.697	0.000
C2	0.000	0.825	0.000
S3	-0.757	-0.838	0.000
H4	1.973	1.682	0.000
H5	1.867	0.166	0.878
H6	1.867	0.166	-0.878
H7	-0.333	1.362	0.878
H8	-0.333	1.362	-0.878
H9	-2.034	-0.458	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5233	2.7446	1.0847	1.0840	1.0840	2.1535	2.1535	3.7346
C2	1.5233		1.8279	2.1506	2.1664	2.1664	1.0813	1.0813	2.4049
S3	2.7446	1.8279		3.7152	2.9443	2.9443	2.4069	2.4069	1.3317
H4	1.0847	2.1506	3.7152		1.7547	1.7547	2.4876	2.4876	4.5422
H5	1.0840	2.1664	2.9443	1.7547		1.7560	2.5045	3.0585	4.0471
H6	1.0840	2.1664	2.9443	1.7547	1.7560		3.0585	2.5045	4.0471
H7	2.1535	1.0813	2.4069	2.4876	2.5045	3.0585		1.7551	2.6416
H8	2.1535	1.0813	2.4069	2.4876	3.0585	2.5045	1.7551		2.6416
H9	3.7346	2.4049	1.3317	4.5422	4.0471	4.0471	2.6416	2.6416

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.636	C1	C2	H7	110.398
C1	C2	H8	110.398	C2	C1	H4	109.965
C2	C1	H5	111.267	C2	C1	H6	111.267
C2	S3	H9	97.900	S3	C2	H7	108.933
S3	C2	H8	108.933	H4	C1	H5	108.017
H4	C1	H6	108.017	H5	C1	H6	108.187
H7	C2	H8	108.505

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.624
2	C	-0.534
3	S	-0.117
4	H	0.218
5	H	0.225
6	H	0.225
7	H	0.237
8	H	0.237
9	H	0.134

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

	x	y	z	Total
	-0.050	1.922	0.000	1.923
CHELPG
AIM
ESP	-0.030	1.910	0.000	1.911

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.165	-0.221	0.000
y	-0.221	-29.036	0.000
z	0.000	0.000	-29.666

Traceless
	x	y	z
x	4.185	-0.221	0.000
y	-0.221	-1.620	0.000
z	0.000	0.000	-2.565

Polar
3z²-r²	-5.130
x²-y²	3.871
xy	-0.221
xz	0.000
yz	0.000

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

	x	y	z
x	6.355	0.842	0.000
y	0.842	6.145	0.000
z	0.000	0.000	4.375

<r²> (average value of r²) Å²

<r²>	83.814
(<r²>)^1/2	9.155

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-476.772793
Energy at 298.15K	-476.779280
HF Energy	-476.772793
Nuclear repulsion energy	107.343338

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 HF/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3278	2964	50.39
2	A	3252	2941	15.07
3	A	3238	2928	65.87
4	A	3222	2914	6.31
5	A	3180	2876	39.98
6	A	2822	2552	15.33
7	A	1631	1475	2.88
8	A	1626	1471	8.40
9	A	1615	1461	1.37
10	A	1550	1402	2.14
11	A	1448	1309	28.98
12	A	1402	1268	4.28
13	A	1231	1114	16.78
14	A	1159	1048	0.53
15	A	1053	952	5.83
16	A	950	859	8.81
17	A	792	716	1.68
18	A	711	643	7.52
19	A	352	318	1.35
20	A	278	251	2.05
21	A	225	203	21.51

Unscaled Zero Point Vibrational Energy (zpe) 17507.1 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 15833.4 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 HF/6-311G*

A	B	C
0.97689	0.17522	0.16098

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

Geometric Data calculated at HF/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.642	-0.350	-0.050
C2	0.495	0.642	0.089
S3	-1.162	-0.101	-0.082
H4	2.595	0.165	0.024
H5	1.611	-1.101	0.732
H6	1.603	-0.860	-1.004
H7	0.545	1.170	1.031
H8	0.538	1.386	-0.697
H9	-1.119	-0.888	0.993

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5222	2.8155	1.0861	1.0848	1.0831	2.1637	2.1563	3.0002
C2	1.5222		1.8246	2.1541	2.1670	2.1626	1.0815	1.0825	2.4009
S3	2.8155	1.8246		3.7685	3.0582	3.0121	2.4022	2.3409	1.3322
H4	1.0861	2.1541	3.7685		1.7535	1.7592	2.4951	2.4982	3.9807
H5	1.0848	2.1670	3.0582	1.7535		1.7530	2.5268	3.0622	2.7509
H6	1.0831	2.1626	3.0121	1.7592	1.7530		3.0633	2.5047	3.3762
H7	2.1637	1.0815	2.4022	2.4951	2.5268	3.0633		1.7407	2.6474
H8	2.1563	1.0825	2.3409	2.4982	3.0622	2.5047	1.7407		3.2816
H9	3.0002	2.4009	1.3322	3.9807	2.7509	3.3762	2.6474	3.2816

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.240	C1	C2	H7	111.281
C1	C2	H8	110.624	C2	C1	H4	110.231
C2	C1	H5	111.347	C2	C1	H6	111.093
C2	S3	H9	97.805	S3	C2	H7	108.800
S3	C2	H8	104.345	H4	C1	H5	107.750
H4	C1	H6	108.378	H5	C1	H6	107.918
H7	C2	H8	107.107

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.589
2	C	-0.557
3	S	-0.115
4	H	0.210
5	H	0.208
6	H	0.229
7	H	0.240
8	H	0.241
9	H	0.132

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

	x	y	z	Total
	1.736	0.107	0.883	1.951
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.029	1.602	-1.019
y	1.602	-27.797	-1.811
z	-1.019	-1.811	-27.373

Traceless
	x	y	z
x	-2.444	1.602	-1.019
y	1.602	0.903	-1.811
z	-1.019	-1.811	1.540

Polar
3z²-r²	3.081
x²-y²	-2.231
xy	1.602
xz	-1.019
yz	-1.811

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

	x	y	z
x	6.922	0.504	0.063
y	0.504	5.142	-0.383
z	0.063	-0.383	4.998

<r²> (average value of r²) Å²

<r²>	84.417
(<r²>)^1/2	9.188

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: HF/6-311G*

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: HF/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)