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/aug-cc-pVTZ

	hartrees
Energy at 0K	-478.036919
Energy at 298.15K	-478.043110
HF Energy	-478.036919
Nuclear repulsion energy	107.559190

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	2999	22.73
2	A'	3087	2953	18.41
3	A'	3058	2926	19.81
4	A'	2747	2628	2.72
5	A'	1511	1445	3.14
6	A'	1498	1433	3.24
7	A'	1424	1363	3.94
8	A'	1304	1247	28.14
9	A'	1120	1071	1.36
10	A'	1006	962	3.69
11	A'	862	825	1.09
12	A'	686	656	1.38
13	A'	307	294	2.16
14	A"	3148	3011	20.94
15	A"	3124	2988	2.55
16	A"	1493	1429	9.67
17	A"	1273	1218	0.36
18	A"	1050	1005	0.29
19	A"	797	762	3.39
20	A"	227	217	1.57
21	A"	157	150	13.45

Unscaled Zero Point Vibrational Energy (zpe) 16507.0 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 15790.6 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/aug-cc-pVTZ

A	B	C
0.96364	0.18205	0.16241

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.514	0.687	0.000
C2	0.000	0.828	0.000
S3	-0.755	-0.835	0.000
H4	1.977	1.674	0.000
H5	1.858	0.150	0.883
H6	1.858	0.150	-0.883
H7	-0.332	1.367	0.885
H8	-0.332	1.367	-0.885
H9	-2.036	-0.437	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5204	2.7319	1.0898	1.0898	1.0898	2.1571	2.1571	3.7236
C2	1.5204		1.8260	2.1501	2.1663	2.1663	1.0879	1.0879	2.3969
S3	2.7319	1.8260		3.7087	2.9287	2.9287	2.4100	2.4100	1.3415
H4	1.0898	2.1501	3.7087		1.7654	1.7654	2.4918	2.4918	4.5341
H5	1.0898	2.1663	2.9287	1.7654		1.7668	2.5058	3.0668	4.0360
H6	1.0898	2.1663	2.9287	1.7654	1.7668		3.0668	2.5058	4.0360
H7	2.1571	1.0879	2.4100	2.4918	2.5058	3.0668		1.7694	2.6341
H8	2.1571	1.0879	2.4100	2.4918	3.0668	2.5058	1.7694		2.6341
H9	3.7236	2.3969	1.3415	4.5341	4.0360	4.0360	2.6341	2.6341

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	110.493
C1	C2	H8	110.493	C2	C1	H4	109.828
C2	C1	H5	111.109	C2	C1	H6	111.109
C2	S3	H9	97.166	S3	C2	H7	108.948
S3	C2	H8	108.948	H4	C1	H5	108.191
H4	C1	H6	108.191	H5	C1	H6	108.312
H7	C2	H8	108.818

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.833
2	C	-0.331
3	S	-0.300
4	H	0.238
5	H	0.290
6	H	0.290
7	H	0.245
8	H	0.245
9	H	0.154

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

	x	y	z	Total
	0.094	1.704	0.000	1.707
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.950	-0.252	0.000
y	-0.252	-28.150	0.000
z	0.000	0.000	-28.927

Traceless
	x	y	z
x	3.588	-0.252	0.000
y	-0.252	-1.211	0.000
z	0.000	0.000	-2.377

Polar
3z²-r²	-4.754
x²-y²	3.199
xy	-0.252
xz	0.000
yz	0.000

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

	x	y	z
x	7.849	0.872	0.000
y	0.872	7.481	0.000
z	0.000	0.000	6.495

<r²> (average value of r²) Å²

<r²>	83.243
(<r²>)^1/2	9.124

Conformer 2 (C1)

Jump to S1C1

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

	hartrees
Energy at 0K	-478.037816
Energy at 298.15K
HF Energy	-478.037816
Nuclear repulsion energy	107.334554

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/aug-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	3144	3007	23.13	10.77	0.74	0.85
2	A	3124	2988	8.45	78.78	0.73	0.84
3	A	3115	2980	21.15	93.31	0.64	0.78
4	A	3083	2949	11.45	124.90	0.09	0.17
5	A	3047	2915	23.89	182.14	0.03	0.05
6	A	2730	2611	2.72	112.86	0.21	0.34
7	A	1503	1438	3.19	2.61	0.75	0.86
8	A	1497	1432	10.57	4.75	0.74	0.85
9	A	1486	1421	1.84	6.95	0.72	0.83
10	A	1420	1359	4.91	0.40	0.70	0.82
11	A	1316	1259	18.13	2.46	0.28	0.44
12	A	1289	1233	2.06	1.69	0.75	0.86
13	A	1129	1080	6.04	3.15	0.28	0.44
14	A	1076	1029	0.21	3.51	0.16	0.27
15	A	998	955	6.65	3.49	0.75	0.86
16	A	883	844	5.92	1.58	0.26	0.42
17	A	743	711	1.69	2.79	0.19	0.33
18	A	670	641	3.30	14.22	0.19	0.32
19	A	334	320	1.10	1.49	0.20	0.33
20	A	257	246	1.46	0.10	0.34	0.51
21	A	205	196	13.41	0.45	0.54	0.70

Unscaled Zero Point Vibrational Energy (zpe) 16522.9 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 15805.8 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/aug-cc-pVTZ

A	B	C
0.97083	0.17612	0.16157

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

Geometric Data calculated at wB97X-D/aug-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	2.597	0.162	0.024
H5	1.595	-1.107	0.730
H6	1.591	-0.858	-1.015
H7	0.547	1.170	1.041
H8	0.535	1.394	-0.697
H9	-1.074	-0.931	0.969

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5181	2.8086	1.0914	1.0903	1.0891	2.1663	2.1604	2.9541
C2	1.5181		1.8240	2.1557	2.1629	2.1622	1.0882	1.0893	2.3902
S3	2.8086	1.8240		3.7685	3.0447	3.0044	2.4057	2.3424	1.3416
H4	1.0914	2.1557	3.7685		1.7644	1.7702	2.5000	2.5076	3.9448
H5	1.0903	2.1629	3.0447	1.7644		1.7630	2.5259	3.0686	2.6856
H6	1.0891	2.1622	3.0044	1.7702	1.7630		3.0714	2.5078	3.3235
H7	2.1663	1.0882	2.4057	2.5000	2.5259	3.0714		1.7530	2.6546
H8	2.1604	1.0893	2.3424	2.5076	3.0686	2.5078	1.7530		3.2816
H9	2.9541	2.3902	1.3416	3.9448	2.6856	3.3235	2.6546	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	114.043	C1	C2	H7	111.374
C1	C2	H8	110.826	C2	C1	H4	110.323
C2	C1	H5	110.970	C2	C1	H6	110.985
C2	S3	H9	96.878	S3	C2	H7	108.751
S3	C2	H8	104.174	H4	C1	H5	107.935
H4	C1	H6	108.546	H5	C1	H6	107.978
H7	C2	H8	107.232

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.835
2	C	-0.351
3	S	-0.308
4	H	0.248
5	H	0.283
6	H	0.288
7	H	0.244
8	H	0.262
9	H	0.169

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

	x	y	z	Total
	1.592	0.160	0.678	1.737
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.070	1.303	-0.631
y	1.303	-27.130	-1.701
z	-0.631	-1.701	-26.933

Traceless
	x	y	z
x	-2.039	1.303	-0.631
y	1.303	0.872	-1.701
z	-0.631	-1.701	1.168

Polar
3z²-r²	2.335
x²-y²	-1.941
xy	1.303
xz	-0.631
yz	-1.701

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

	x	y	z
x	8.485	0.203	-0.073
y	0.203	6.884	0.039
z	-0.073	0.039	6.469

<r²> (average value of r²) Å²

<r²>	83.759
(<r²>)^1/2	9.152

All results from a given calculation for CH₃CH₂SH (ethanethiol)

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)