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 PBEPBE/daug-cc-pVDZ

	hartrees
Energy at 0K	-477.733786
Energy at 298.15K
HF Energy	-477.733786
Nuclear repulsion energy	106.350779

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 PBEPBE/daug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3053	3053	20.13
2	A'	2993	2993	22.46
3	A'	2972	2972	20.29
4	A'	2607	2607	4.14
5	A'	1426	1426	2.66
6	A'	1407	1407	2.06
7	A'	1337	1337	4.98
8	A'	1227	1227	30.60
9	A'	1074	1074	0.61
10	A'	969	969	5.14
11	A'	818	818	0.51
12	A'	652	652	1.80
13	A'	293	293	2.17
14	A"	3065	3065	24.27
15	A"	3041	3041	0.06
16	A"	1415	1415	9.41
17	A"	1210	1210	0.50
18	A"	995	995	0.37
19	A"	757	757	3.69
20	A"	243	243	0.34
21	A"	131	131	13.11

Unscaled Zero Point Vibrational Energy (zpe) 15842.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15842.6 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 PBEPBE/daug-cc-pVDZ

A	B	C
0.93954	0.17856	0.15923

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

Geometric Data calculated at PBEPBE/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.521	0.704	0.000
C2	0.000	0.840	0.000
S3	-0.758	-0.851	0.000
H4	1.989	1.706	0.000
H5	1.875	0.161	0.895
H6	1.875	0.161	-0.895
H7	-0.342	1.384	0.898
H8	-0.342	1.384	-0.898
H9	-2.062	-0.444	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5275	2.7587	1.1058	1.1053	1.1053	2.1778	2.1778	3.7624
C2	1.5275		1.8524	2.1696	2.1861	2.1861	1.1045	1.1045	2.4286
S3	2.7587	1.8524		3.7524	2.9590	2.9590	2.4440	2.4440	1.3660
H4	1.1058	2.1696	3.7524		1.7893	1.7893	2.5192	2.5192	4.5860
H5	1.1053	2.1861	2.9590	1.7893		1.7907	2.5326	3.1032	4.0824
H6	1.1053	2.1861	2.9590	1.7893	1.7907		3.1032	2.5326	4.0824
H7	2.1778	1.1045	2.4440	2.5192	2.5326	3.1032		1.7961	2.6654
H8	2.1778	1.1045	2.4440	2.5192	3.1032	2.5326	1.7961		2.6654
H9	3.7624	2.4286	1.3660	4.5860	4.0824	4.0824	2.6654	2.6654

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.035	C1	C2	H7	110.639
C1	C2	H8	110.639	C2	C1	H4	109.927
C2	C1	H5	111.253	C2	C1	H6	111.253
C2	S3	H9	96.819	S3	C2	H7	108.846
S3	C2	H8	108.846	H4	C1	H5	108.047
H4	C1	H6	108.047	H5	C1	H6	108.196
H7	C2	H8	108.796

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.628
2	C	1.136
3	S	0.000
4	H	-0.363
5	H	-0.217
6	H	-0.217
7	H	-0.544
8	H	-0.544
9	H	0.122

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

	x	y	z	Total
	0.123	1.669	0.000	1.673
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.436	-0.255	0.000
y	-0.255	-28.522	0.000
z	0.000	0.000	-29.441

Traceless
	x	y	z
x	3.545	-0.255	0.000
y	-0.255	-1.084	0.000
z	0.000	0.000	-2.462

Polar
3z²-r²	-4.924
x²-y²	3.086
xy	-0.255
xz	0.000
yz	0.000

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

	x	y	z
x	8.457	0.961	0.000
y	0.961	7.991	0.000
z	0.000	0.000	6.910

<r²> (average value of r²) Å²

<r²>	84.895
(<r²>)^1/2	9.214

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/daug-cc-pVDZ

	hartrees
Energy at 0K	-477.734717
Energy at 298.15K
HF Energy	-477.734717
Nuclear repulsion energy	106.081993

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 PBEPBE/daug-cc-pVDZ

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	3068	3068	23.94	14.16	0.75	0.86
2	A	3046	3046	11.67	84.23	0.72	0.84
3	A	3038	3038	16.68	116.64	0.69	0.82
4	A	2996	2996	14.45	139.19	0.08	0.15
5	A	2964	2964	27.57	236.78	0.04	0.08
6	A	2592	2592	4.14	123.85	0.19	0.32
7	A	1419	1419	2.59	3.27	0.75	0.86
8	A	1410	1410	10.28	5.46	0.74	0.85
9	A	1393	1393	1.18	7.39	0.73	0.84
10	A	1333	1333	5.11	1.31	0.65	0.79
11	A	1236	1236	17.27	2.46	0.31	0.47
12	A	1220	1220	5.42	1.48	0.71	0.83
13	A	1072	1072	3.73	4.17	0.23	0.37
14	A	1031	1031	1.65	3.58	0.29	0.45
15	A	955	955	8.01	3.85	0.63	0.77
16	A	832	832	4.86	2.16	0.22	0.37
17	A	705	705	1.91	3.22	0.20	0.34
18	A	635	635	3.79	11.21	0.19	0.32
19	A	317	317	1.11	1.36	0.19	0.33
20	A	246	246	1.17	0.17	0.37	0.54
21	A	199	199	12.37	0.82	0.49	0.66

Unscaled Zero Point Vibrational Energy (zpe) 15852.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15852.2 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 PBEPBE/daug-cc-pVDZ

A	B	C
0.95103	0.17208	0.15815

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

Geometric Data calculated at PBEPBE/daug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.651	-0.353	-0.054
C2	0.507	0.645	0.093
S3	-1.175	-0.100	-0.082
H4	2.626	0.169	0.010
H5	1.621	-1.114	0.748
H6	1.598	-0.878	-1.025
H7	0.558	1.182	1.057
H8	0.542	1.407	-0.708
H9	-1.092	-0.923	1.005

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5265	2.8380	1.1077	1.1056	1.1043	2.1883	2.1815	2.9958
C2	1.5265		1.8476	2.1737	2.1832	2.1820	1.1048	1.1057	2.4185
S3	2.8380	1.8476		3.8115	3.0882	3.0304	2.4385	2.3685	1.3667
H4	1.1077	2.1737	3.8115		1.7887	1.7957	2.5292	2.5282	4.0009
H5	1.1056	2.1832	3.0882	1.7887		1.7879	2.5493	3.1049	2.7323
H6	1.1043	2.1820	3.0304	1.7957	1.7879		3.1080	2.5377	3.3703
H7	2.1883	1.1048	2.4385	2.5292	2.5493	3.1080		1.7789	2.6759
H8	2.1815	1.1057	2.3685	2.5282	3.1049	2.5377	1.7789		3.3220
H9	2.9958	2.4185	1.3667	4.0009	2.7323	3.3703	2.6759	3.3220

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.182	C1	C2	H7	111.534
C1	C2	H8	110.933	C2	C1	H4	110.205
C2	C1	H5	111.084	C2	C1	H6	111.056
C2	S3	H9	96.450	S3	C2	H7	108.747
S3	C2	H8	103.783	H4	C1	H5	107.842
H4	C1	H6	108.541	H5	C1	H6	108.004
H7	C2	H8	107.174

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.780
2	C	0.465
3	S	0.259
4	H	-0.431
5	H	-0.139
6	H	-0.207
7	H	-0.379
8	H	-0.476
9	H	0.129

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

	x	y	z	Total
	1.552	0.172	0.654	1.693
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.468	1.293	-0.602
y	1.293	-27.706	-1.705
z	-0.602	-1.705	-27.329

Traceless
	x	y	z
x	-1.951	1.293	-0.602
y	1.293	0.693	-1.705
z	-0.602	-1.705	1.258

Polar
3z²-r²	2.516
x²-y²	-1.762
xy	1.293
xz	-0.602
yz	-1.705

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

	x	y	z
x	9.229	0.188	-0.096
y	0.188	7.362	0.049
z	-0.096	0.049	6.894

<r²> (average value of r²) Å²

<r²>	85.558
(<r²>)^1/2	9.250

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: PBEPBE/daug-cc-pVDZ

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: PBEPBE/daug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)