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/daug-cc-pVTZ

	hartrees
Energy at 0K	-478.037080
Energy at 298.15K
HF Energy	-478.037080
Nuclear repulsion energy	107.587464

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3136	22.83
2	A'	3088	3088	18.42
3	A'	3059	3059	19.67
4	A'	2748	2748	2.80
5	A'	1511	1511	3.13
6	A'	1498	1498	3.26
7	A'	1424	1424	3.98
8	A'	1304	1304	27.91
9	A'	1120	1120	1.39
10	A'	1006	1006	3.67
11	A'	862	862	1.06
12	A'	686	686	1.37
13	A'	308	308	2.13
14	A"	3148	3148	20.81
15	A"	3124	3124	2.78
16	A"	1493	1493	9.69
17	A"	1272	1272	0.36
18	A"	1050	1050	0.28
19	A"	797	797	3.34
20	A"	225	225	1.68
21	A"	155	155	13.33

Unscaled Zero Point Vibrational Energy (zpe) 16506.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16506.4 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 wB97X-D/daug-cc-pVTZ

A	B	C
0.96222	0.18230	0.16257

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

Geometric Data calculated at wB97X-D/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.514	0.689	0.000
C2	0.000	0.829	0.000
S3	-0.755	-0.836	0.000
H4	1.979	1.674	0.000
H5	1.859	0.151	0.883
H6	1.859	0.151	-0.883
H7	-0.334	1.367	0.884
H8	-0.334	1.367	-0.884
H9	-2.037	-0.444	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5201	2.7330	1.0898	1.0900	1.0900	2.1577	2.1577	3.7272
C2	1.5201		1.8275	2.1522	2.1664	2.1664	1.0878	1.0878	2.4021
S3	2.7330	1.8275		3.7112	2.9295	2.9295	2.4108	2.4108	1.3410
H4	1.0898	2.1522	3.7112		1.7648	1.7648	2.4953	2.4953	4.5407
H5	1.0900	2.1664	2.9295	1.7648		1.7662	2.5072	3.0675	4.0386
H6	1.0900	2.1664	2.9295	1.7648	1.7662		3.0675	2.5072	4.0386
H7	2.1577	1.0878	2.4108	2.4953	2.5072	3.0675		1.7684	2.6388
H8	2.1577	1.0878	2.4108	2.4953	3.0675	2.5072	1.7684		2.6388
H9	3.7272	2.4021	1.3410	4.5407	4.0386	4.0386	2.6388	2.6388

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.108	C1	C2	H7	110.563
C1	C2	H8	110.563	C2	C1	H4	110.006
C2	C1	H5	111.127	C2	C1	H6	111.127
C2	S3	H9	97.406	S3	C2	H7	108.911
S3	C2	H8	108.911	H4	C1	H5	108.120
H4	C1	H6	108.120	H5	C1	H6	108.234
H7	C2	H8	108.746

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-1.188
2	C	0.098
3	S	-0.764
4	H	0.310
5	H	0.436
6	H	0.436
7	H	0.220
8	H	0.220
9	H	0.232

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

	x	y	z	Total
	0.094	1.702	0.000	1.705
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.959	-0.257	0.000
y	-0.257	-28.151	0.000
z	0.000	0.000	-28.902

Traceless
	x	y	z
x	3.567	-0.257	0.000
y	-0.257	-1.221	0.000
z	0.000	0.000	-2.347

Polar
3z²-r²	-4.693
x²-y²	3.192
xy	-0.257
xz	0.000
yz	0.000

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

	x	y	z
x	7.869	0.865	0.000
y	0.865	7.496	0.000
z	0.000	0.000	6.510

<r²> (average value of r²) Å²

<r²>	83.181
(<r²>)^1/2	9.120

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/daug-cc-pVTZ

	hartrees
Energy at 0K	-478.037973
Energy at 298.15K
HF Energy	-478.037973
Nuclear repulsion energy	107.334549

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/daug-cc-pVTZ

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	3143	3143	23.24	10.44	0.74	0.85
2	A	3123	3123	8.90	78.75	0.73	0.84
3	A	3115	3115	20.53	94.02	0.65	0.78
4	A	3082	3082	11.54	126.14	0.09	0.16
5	A	3047	3047	23.95	181.82	0.03	0.05
6	A	2730	2730	2.74	113.30	0.20	0.34
7	A	1503	1503	3.18	2.57	0.75	0.86
8	A	1497	1497	10.58	4.80	0.74	0.85
9	A	1486	1486	1.87	7.01	0.72	0.83
10	A	1420	1420	4.92	0.39	0.69	0.82
11	A	1316	1316	18.06	2.45	0.26	0.42
12	A	1289	1289	2.04	1.70	0.75	0.86
13	A	1128	1128	6.04	3.19	0.28	0.44
14	A	1076	1076	0.20	3.51	0.16	0.27
15	A	998	998	6.62	3.50	0.75	0.86
16	A	883	883	5.89	1.59	0.26	0.42
17	A	743	743	1.69	2.80	0.20	0.33
18	A	671	671	3.26	14.16	0.19	0.32
19	A	334	334	1.13	1.50	0.20	0.33
20	A	257	257	1.45	0.11	0.37	0.54
21	A	206	206	13.40	0.45	0.56	0.72

Unscaled Zero Point Vibrational Energy (zpe) 16522.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16522.7 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/daug-cc-pVTZ

A	B	C
0.97103	0.17611	0.16155

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

Geometric Data calculated at wB97X-D/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.636	-0.350	-0.053
C2	0.496	0.643	0.091
S3	-1.161	-0.099	-0.080
H4	2.596	0.164	0.016
H5	1.600	-1.102	0.735
H6	1.586	-0.864	-1.012
H7	0.547	1.170	1.041
H8	0.535	1.394	-0.697
H9	-1.074	-0.934	0.967

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5183	2.8088	1.0914	1.0903	1.0891	2.1662	2.1603	2.9537
C2	1.5183		1.8238	2.1556	2.1631	2.1622	1.0882	1.0894	2.3906
S3	2.8088	1.8238		3.7683	3.0491	3.0009	2.4058	2.3424	1.3416
H4	1.0914	2.1556	3.7683		1.7645	1.7700	2.5024	2.5041	3.9471
H5	1.0903	2.1631	3.0491	1.7645		1.7630	2.5231	3.0686	2.6892
H6	1.0891	2.1622	3.0009	1.7700	1.7630		3.0712	2.5103	3.3163
H7	2.1662	1.0882	2.4058	2.5024	2.5231	3.0712		1.7529	2.6566
H8	2.1603	1.0894	2.3424	2.5041	3.0686	2.5103	1.7529		3.2821
H9	2.9537	2.3906	1.3416	3.9471	2.6892	3.3163	2.6566	3.2821

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.062	C1	C2	H7	111.351
C1	C2	H8	110.803	C2	C1	H4	110.309
C2	C1	H5	110.973	C2	C1	H6	110.975
C2	S3	H9	96.914	S3	C2	H7	108.776
S3	C2	H8	104.187	H4	C1	H5	107.957
H4	C1	H6	108.538	H5	C1	H6	107.986
H7	C2	H8	107.221

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-1.345
2	C	0.127
3	S	-0.953
4	H	0.502
5	H	0.205
6	H	0.426
7	H	0.295
8	H	0.378
9	H	0.365

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

	x	y	z	Total
	1.591	0.159	0.676	1.736
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.074	1.297	-0.634
y	1.297	-27.113	-1.692
z	-0.634	-1.692	-26.933

Traceless
	x	y	z
x	-2.051	1.297	-0.634
y	1.297	0.891	-1.692
z	-0.634	-1.692	1.160

Polar
3z²-r²	2.321
x²-y²	-1.962
xy	1.297
xz	-0.634
yz	-1.692

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

	x	y	z
x	8.492	0.204	-0.074
y	0.204	6.901	0.034
z	-0.074	0.034	6.490

<r²> (average value of r²) Å²

<r²>	83.760
(<r²>)^1/2	9.152

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: wB97X-D/daug-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: wB97X-D/daug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)