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/6-31G**

	hartrees
Energy at 0K	-476.747400
Energy at 298.15K	-476.753832
HF Energy	-476.747400
Nuclear repulsion energy	107.587897

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3262	2944	41.77
2	A'	3226	2912	24.93
3	A'	3191	2880	28.02
4	A'	2889	2608	17.50
5	A'	1632	1473	1.19
6	A'	1624	1466	3.84
7	A'	1550	1399	2.32
8	A'	1439	1299	48.30
9	A'	1211	1093	3.29
10	A'	1061	958	2.94
11	A'	950	857	3.92
12	A'	728	658	3.27
13	A'	328	296	2.74
14	A"	3286	2966	41.58
15	A"	3260	2942	5.14
16	A"	1622	1464	6.33
17	A"	1383	1249	0.29
18	A"	1147	1036	0.30
19	A"	852	769	2.50
20	A"	272	245	1.95
21	A"	198	178	21.65

Unscaled Zero Point Vibrational Energy (zpe) 17555.1 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 15845.2 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/6-31G**

A	B	C
0.97261	0.18097	0.16169

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

Geometric Data calculated at HF/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.519	0.696	0.000
C2	0.000	0.825	0.000
S3	-0.758	-0.838	0.000
H4	1.972	1.682	0.000
H5	1.867	0.164	0.879
H6	1.867	0.164	-0.879
H7	-0.332	1.364	0.878
H8	-0.332	1.364	-0.878
H9	-2.031	-0.463	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5249	2.7459	1.0851	1.0846	1.0846	2.1548	2.1548	3.7352
C2	1.5249		1.8271	2.1507	2.1668	2.1668	1.0824	1.0824	2.4050
S3	2.7459	1.8271		3.7155	2.9443	2.9443	2.4081	2.4081	1.3275
H4	1.0851	2.1507	3.7155		1.7571	1.7571	2.4861	2.4861	4.5421
H5	1.0846	2.1668	2.9443	1.7571		1.7581	2.5045	3.0595	4.0454
H6	1.0846	2.1668	2.9443	1.7571	1.7581		3.0595	2.5045	4.0454
H7	2.1548	1.0824	2.4081	2.4861	2.5045	3.0595		1.7563	2.6451
H8	2.1548	1.0824	2.4081	2.4861	3.0595	2.5045	1.7563		2.6451
H9	3.7352	2.4050	1.3275	4.5421	4.0454	4.0454	2.6451	2.6451

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.677	C1	C2	H7	110.316
C1	C2	H8	110.316	C2	C1	H4	109.832
C2	C1	H5	111.147	C2	C1	H6	111.147
C2	S3	H9	98.104	S3	C2	H7	109.024
S3	C2	H8	109.024	H4	C1	H5	108.162
H4	C1	H6	108.162	H5	C1	H6	108.289
H7	C2	H8	108.449

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.350
2	C	-0.362
3	S	-0.021
4	H	0.126
5	H	0.134
6	H	0.134
7	H	0.148
8	H	0.148
9	H	0.043

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

	x	y	z	Total
	-0.033	1.851	0.000	1.851
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.886	-0.198	0.000
y	-0.198	-28.687	0.000
z	0.000	0.000	-29.183

Traceless
	x	y	z
x	4.048	-0.198	0.000
y	-0.198	-1.653	0.000
z	0.000	0.000	-2.396

Polar
3z²-r²	-4.792
x²-y²	3.801
xy	-0.198
xz	0.000
yz	0.000

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

	x	y	z
x	6.104	0.812	0.000
y	0.812	5.778	0.000
z	0.000	0.000	4.450

<r²> (average value of r²) Å²

<r²>	83.606
(<r²>)^1/2	9.144

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-476.747952
Energy at 298.15K	-476.754440
HF Energy	-476.747952
Nuclear repulsion energy	107.331677

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3285	2965	41.18
2	A	3263	2945	8.90
3	A	3248	2932	45.45
4	A	3225	2911	13.85
5	A	3184	2874	32.86
6	A	2884	2603	15.12
7	A	1626	1468	1.93
8	A	1620	1462	7.05
9	A	1610	1453	1.49
10	A	1549	1398	1.88
11	A	1443	1303	25.93
12	A	1396	1260	3.10
13	A	1230	1110	14.47
14	A	1158	1045	0.35
15	A	1056	953	5.18
16	A	952	859	9.76
17	A	794	717	1.15
18	A	718	648	6.50
19	A	353	319	1.81
20	A	276	249	2.73
21	A	227	205	20.38

Unscaled Zero Point Vibrational Energy (zpe) 17547.5 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 15838.4 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/6-31G**

A	B	C
0.97676	0.17519	0.16084

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

Geometric Data calculated at HF/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.643	-0.350	-0.051
C2	0.495	0.642	0.089
S3	-1.163	-0.100	-0.080
H4	2.595	0.168	0.025
H5	1.609	-1.102	0.731
H6	1.604	-0.859	-1.007
H7	0.548	1.169	1.033
H8	0.539	1.387	-0.696
H9	-1.110	-0.909	0.972

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5237	2.8171	1.0865	1.0853	1.0837	2.1634	2.1573	2.9892
C2	1.5237		1.8243	2.1535	2.1671	2.1638	1.0826	1.0835	2.4001
S3	2.8171	1.8243		3.7687	3.0577	3.0147	2.4041	2.3430	1.3281
H4	1.0865	2.1535	3.7687		1.7554	1.7612	2.4909	2.4964	3.9724
H5	1.0853	2.1671	3.0577	1.7554		1.7555	2.5245	3.0627	2.7370
H6	1.0837	2.1638	3.0147	1.7612	1.7555		3.0638	2.5049	3.3589
H7	2.1634	1.0826	2.4041	2.4909	2.5245	3.0638		1.7430	2.6593
H8	2.1573	1.0835	2.3430	2.4964	3.0627	2.5049	1.7430		3.2825
H9	2.9892	2.4001	1.3281	3.9724	2.7370	3.3589	2.6593	3.2825

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.281	C1	C2	H7	111.078
C1	C2	H8	110.538	C2	C1	H4	110.057
C2	C1	H5	111.213	C2	C1	H6	111.048
C2	S3	H9	97.931	S3	C2	H7	108.898
S3	C2	H8	104.465	H4	C1	H5	107.858
H4	C1	H6	108.490	H5	C1	H6	108.066
H7	C2	H8	107.159

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.328
2	C	-0.373
3	S	-0.021
4	H	0.120
5	H	0.118
6	H	0.135
7	H	0.151
8	H	0.153
9	H	0.044

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

	x	y	z	Total
	1.684	0.092	0.841	1.884
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.561	1.446	-0.974
y	1.446	-27.317	-1.691
z	-0.974	-1.691	-27.166

Traceless
	x	y	z
x	-2.320	1.446	-0.974
y	1.446	1.047	-1.691
z	-0.974	-1.691	1.273

Polar
3z²-r²	2.545
x²-y²	-2.244
xy	1.446
xz	-0.974
yz	-1.691

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

	x	y	z
x	6.471	0.502	-0.013
y	0.502	5.031	-0.328
z	-0.013	-0.328	4.857

<r²> (average value of r²) Å²

<r²>	84.198
(<r²>)^1/2	9.176

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: HF/6-31G**

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/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)