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 wB97X-D/3-21G

	hartrees
Energy at 0K	-475.575405
Energy at 298.15K
HF Energy	-475.575405
Nuclear repulsion energy	105.548446

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 wB97X-D/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3169	15.50
2	A'	3139	3139	9.52
3	A'	3093	3093	12.21
4	A'	2503	2503	33.35
5	A'	1573	1573	6.97
6	A'	1545	1545	6.93
7	A'	1480	1480	15.04
8	A'	1339	1339	36.72
9	A'	1134	1134	3.92
10	A'	1013	1013	8.73
11	A'	846	846	5.86
12	A'	648	648	3.30
13	A'	314	314	4.88
14	A"	3209	3209	12.89
15	A"	3168	3168	5.17
16	A"	1564	1564	12.45
17	A"	1318	1318	1.08
18	A"	1077	1077	0.26
19	A"	821	821	8.02
20	A"	243	243	0.13
21	A"	123i	123i	33.16

Unscaled Zero Point Vibrational Energy (zpe) 16536.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16536.5 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 wB97X-D/3-21G

A	B	C
0.92568	0.17496	0.15586

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

Geometric Data calculated at wB97X-D/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.523	0.728	0.000
C2	0.000	0.870	0.000
S3	-0.755	-0.873	0.000
H4	1.987	1.719	0.000
H5	1.860	0.186	0.889
H6	1.860	0.186	-0.889
H7	-0.347	1.389	0.894
H8	-0.347	1.389	-0.894
H9	-2.067	-0.483	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5301	2.7850	1.0948	1.0937	1.0937	2.1761	2.1761	3.7894
C2	1.5301		1.9001	2.1610	2.1717	2.1717	1.0905	1.0905	2.4708
S3	2.7850	1.9001		3.7741	2.9582	2.9582	2.4667	2.4667	1.3690
H4	1.0948	2.1610	3.7741		1.7768	1.7768	2.5213	2.5213	4.6141
H5	1.0937	2.1717	2.9582	1.7768		1.7774	2.5133	3.0815	4.0817
H6	1.0937	2.1717	2.9582	1.7768	1.7774		3.0815	2.5133	4.0817
H7	2.1761	1.0905	2.4667	2.5213	2.5133	3.0815		1.7883	2.6950
H8	2.1761	1.0905	2.4667	2.5213	3.0815	2.5133	1.7883		2.6950
H9	3.7894	2.4708	1.3690	4.6141	4.0817	4.0817	2.6950	2.6950

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.079	C1	C2	H7	111.171
C1	C2	H8	111.171	C2	C1	H4	109.719
C2	C1	H5	110.628	C2	C1	H6	110.628
C2	S3	H9	96.848	S3	C2	H7	108.064
S3	C2	H8	108.064	H4	C1	H5	108.558
H4	C1	H6	108.558	H5	C1	H6	108.694
H7	C2	H8	110.164

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.617
2	C	-0.662
3	S	0.004
4	H	0.225
5	H	0.233
6	H	0.233
7	H	0.252
8	H	0.252
9	H	0.081

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

	x	y	z	Total
	-0.139	2.123	0.000	2.128
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.321	-0.138	0.000
y	-0.138	-28.926	0.000
z	0.000	0.000	-28.917

Traceless
	x	y	z
x	4.601	-0.138	0.000
y	-0.138	-2.307	0.000
z	0.000	0.000	-2.293

Polar
3z²-r²	-4.587
x²-y²	4.605
xy	-0.138
xz	0.000
yz	0.000

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

	x	y	z
x	6.124	0.895	0.000
y	0.895	5.710	0.000
z	0.000	0.000	3.737

<r²> (average value of r²) Å²

<r²>	85.762
(<r²>)^1/2	9.261

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/3-21G

	hartrees
Energy at 0K	-475.576546
Energy at 298.15K
HF Energy	-475.576546
Nuclear repulsion energy	105.432127

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 wB97X-D/3-21G

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	3201	3201	8.61	30.35	0.75	0.86
2	A	3166	3166	7.18	73.50	0.74	0.85
3	A	3148	3148	20.66	73.09	0.39	0.56
4	A	3134	3134	3.55	99.46	0.32	0.48
5	A	3078	3078	14.96	106.91	0.04	0.08
6	A	2496	2496	31.06	117.96	0.37	0.54
7	A	1568	1568	5.69	18.21	0.74	0.85
8	A	1564	1564	15.58	21.78	0.75	0.86
9	A	1541	1541	8.11	17.67	0.75	0.85
10	A	1478	1478	12.60	5.45	0.67	0.80
11	A	1343	1343	14.66	4.90	0.62	0.76
12	A	1323	1323	4.73	10.37	0.75	0.86
13	A	1144	1144	11.59	15.12	0.75	0.86
14	A	1097	1097	1.89	7.09	0.58	0.74
15	A	1004	1004	10.32	5.57	0.74	0.85
16	A	896	896	17.43	10.42	0.75	0.86
17	A	758	758	3.18	5.52	0.63	0.77
18	A	640	640	7.88	22.70	0.31	0.47
19	A	337	337	1.23	2.56	0.50	0.66
20	A	265	265	7.25	3.33	0.74	0.85
21	A	231	231	27.75	15.38	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16706.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16706.8 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 wB97X-D/3-21G

A	B	C
0.92424	0.17052	0.15592

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

Geometric Data calculated at wB97X-D/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.648	-0.372	-0.055
C2	0.539	0.670	0.092
S3	-1.187	-0.097	-0.080
H4	2.628	0.114	0.002
H5	1.589	-1.118	0.743
H6	1.563	-0.885	-1.017
H7	0.586	1.187	1.051
H8	0.578	1.409	-0.710
H9	-1.077	-0.936	0.997

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5284	2.8475	1.0958	1.0948	1.0930	2.1861	2.1775	2.9746
C2	1.5284		1.8959	2.1641	2.1737	2.1672	1.0907	1.0911	2.4510
S3	2.8475	1.8959		3.8215	3.0699	3.0099	2.4640	2.4042	1.3698
H4	1.0958	2.1641	3.8215		1.7742	1.7806	2.5338	2.5269	3.9773
H5	1.0948	2.1737	3.0699	1.7742		1.7751	2.5326	3.0853	2.6840
H6	1.0930	2.1672	3.0099	1.7806	1.7751		3.0859	2.5153	3.3208
H7	2.1861	1.0907	2.4640	2.5338	2.5326	3.0859		1.7749	2.6971
H8	2.1775	1.0911	2.4042	2.5269	3.0853	2.5153	1.7749		3.3394
H9	2.9746	2.4510	1.3698	3.9773	2.6840	3.3208	2.6971	3.3394

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	112.073	C1	C2	H7	112.082
C1	C2	H8	111.363	C2	C1	H4	110.009
C2	C1	H5	110.837	C2	C1	H6	110.426
C2	S3	H9	95.935	S3	C2	H7	108.138
S3	C2	H8	103.921	H4	C1	H5	108.167
H4	C1	H6	108.879	H5	C1	H6	108.459
H7	C2	H8	108.885

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.608
2	C	-0.671
3	S	0.010
4	H	0.222
5	H	0.214
6	H	0.235
7	H	0.254
8	H	0.263
9	H	0.081

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

	x	y	z	Total
	1.978	-0.007	1.023	2.227
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.652	1.417	-1.227
y	1.417	-27.007	-1.621
z	-1.227	-1.621	-27.076

Traceless
	x	y	z
x	-2.610	1.417	-1.227
y	1.417	1.357	-1.621
z	-1.227	-1.621	1.254

Polar
3z²-r²	2.507
x²-y²	-2.645
xy	1.417
xz	-1.227
yz	-1.621

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

	x	y	z
x	6.347	0.656	0.105
y	0.656	4.632	-0.605
z	0.105	-0.605	4.551

<r²> (average value of r²) Å²

<r²>	86.051
(<r²>)^1/2	9.276

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: wB97X-D/3-21G

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: wB97X-D/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)