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/TZVP

	hartrees
Energy at 0K	-478.021557
Energy at 298.15K	-478.027767
HF Energy	-478.021557
Nuclear repulsion energy	107.265317

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3000	23.93
2	A'	3092	2953	21.74
3	A'	3064	2926	20.40
4	A'	2742	2619	8.08
5	A'	1513	1445	3.37
6	A'	1502	1434	2.64
7	A'	1431	1366	6.01
8	A'	1316	1257	37.11
9	A'	1123	1073	1.84
10	A'	1010	964	3.40
11	A'	868	829	2.05
12	A'	684	654	1.51
13	A'	309	295	2.80
14	A"	3155	3013	27.63
15	A"	3132	2991	1.51
16	A"	1497	1430	10.68
17	A"	1278	1221	1.00
18	A"	1056	1009	0.44
19	A"	801	765	3.38
20	A"	239	228	1.16
21	A"	156	149	21.94

Unscaled Zero Point Vibrational Energy (zpe) 16555.1 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 15810.1 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/TZVP

A	B	C
0.96060	0.18084	0.16139

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.515	0.693	0.000
C2	0.000	0.830	0.000
S3	-0.755	-0.840	0.000
H4	1.976	1.682	0.000
H5	1.862	0.157	0.885
H6	1.862	0.157	-0.885
H7	-0.330	1.372	0.886
H8	-0.330	1.372	-0.886
H9	-2.041	-0.438	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5212	2.7400	1.0912	1.0911	1.0911	2.1565	2.1565	3.7315
C2	1.5212		1.8333	2.1520	2.1683	2.1683	1.0895	1.0895	2.4026
S3	2.7400	1.8333		3.7182	2.9371	2.9371	2.4205	2.4205	1.3469
H4	1.0912	2.1520	3.7182		1.7672	1.7672	2.4901	2.4901	4.5421
H5	1.0911	2.1683	2.9371	1.7672		1.7693	2.5063	3.0685	4.0455
H6	1.0911	2.1683	2.9371	1.7672	1.7693		3.0685	2.5063	4.0455
H7	2.1565	1.0895	2.4205	2.4901	2.5063	3.0685		1.7711	2.6429
H8	2.1565	1.0895	2.4205	2.4901	3.0685	2.5063	1.7711		2.6429
H9	3.7315	2.4026	1.3469	4.5421	4.0455	4.0455	2.6429	2.6429

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.182	C1	C2	H7	110.289
C1	C2	H8	110.289	C2	C1	H4	109.835
C2	C1	H5	111.133	C2	C1	H6	111.133
C2	S3	H9	96.948	S3	C2	H7	109.158
S3	C2	H8	109.158	H4	C1	H5	108.147
H4	C1	H6	108.147	H5	C1	H6	108.343
H7	C2	H8	108.740

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.369
2	C	-0.263
3	S	-0.128
4	H	0.128
5	H	0.132
6	H	0.132
7	H	0.143
8	H	0.143
9	H	0.084

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

	x	y	z	Total
	-0.069	1.784	0.000	1.785
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.643	-0.212	0.000
y	-0.212	-28.301	0.000
z	0.000	0.000	-28.908

Traceless
	x	y	z
x	3.961	-0.212	0.000
y	-0.212	-1.525	0.000
z	0.000	0.000	-2.436

Polar
3z²-r²	-4.872
x²-y²	3.657
xy	-0.212
xz	0.000
yz	0.000

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

	x	y	z
x	6.844	0.906	0.000
y	0.906	6.638	0.000
z	0.000	0.000	4.931

<r²> (average value of r²) Å²

<r²>	83.594
(<r²>)^1/2	9.143

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-478.022514
Energy at 298.15K
HF Energy	-478.022514
Nuclear repulsion energy	107.032562

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/TZVP

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	3153	3011	26.42	9.63	0.75	0.86
2	A	3133	2992	6.98	98.86	0.74	0.85
3	A	3122	2982	25.02	97.41	0.65	0.79
4	A	3091	2952	13.86	127.81	0.12	0.21
5	A	3051	2914	24.43	162.43	0.03	0.05
6	A	2723	2601	7.78	123.12	0.29	0.45
7	A	1506	1438	4.28	7.00	0.75	0.86
8	A	1499	1432	10.79	10.58	0.75	0.85
9	A	1489	1422	2.07	14.45	0.75	0.86
10	A	1426	1362	5.31	2.19	0.72	0.84
11	A	1325	1266	20.20	1.98	0.70	0.82
12	A	1291	1233	2.73	6.86	0.72	0.84
13	A	1132	1081	7.93	5.09	0.74	0.85
14	A	1079	1031	0.25	4.33	0.34	0.51
15	A	1000	955	7.63	6.09	0.74	0.85
16	A	885	845	8.00	1.82	0.68	0.81
17	A	749	715	2.01	2.92	0.30	0.46
18	A	670	640	4.06	15.06	0.29	0.45
19	A	335	320	1.89	1.33	0.51	0.68
20	A	264	252	2.63	0.63	0.65	0.79
21	A	210	201	18.86	5.30	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16567.0 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 15821.5 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/TZVP

A	B	C
0.96689	0.17500	0.16058

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.639	-0.351	-0.054
C2	0.501	0.644	0.091
S3	-1.166	-0.099	-0.080
H4	2.602	0.160	0.016
H5	1.603	-1.106	0.734
H6	1.589	-0.865	-1.014
H7	0.554	1.171	1.043
H8	0.542	1.396	-0.697
H9	-1.073	-0.932	0.974

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5190	2.8167	1.0929	1.0917	1.0904	2.1675	2.1617	2.9576
C2	1.5190		1.8332	2.1576	2.1660	2.1642	1.0895	1.0903	2.3959
S3	2.8167	1.8332		3.7785	3.0572	3.0084	2.4148	2.3522	1.3465
H4	1.0929	2.1576	3.7785		1.7657	1.7720	2.5046	2.5065	3.9519
H5	1.0917	2.1660	3.0572	1.7657		1.7650	2.5257	3.0721	2.6924
H6	1.0904	2.1642	3.0084	1.7720	1.7650		3.0741	2.5125	3.3228
H7	2.1675	1.0895	2.4148	2.5046	2.5257	3.0741		1.7553	2.6592
H8	2.1617	1.0903	2.3522	2.5065	3.0721	2.5125	1.7553		3.2894
H9	2.9576	2.3959	1.3465	3.9519	2.6924	3.3228	2.6592	3.2894

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.009	C1	C2	H7	111.327
C1	C2	H8	110.813	C2	C1	H4	110.329
C2	C1	H5	111.073	C2	C1	H6	111.003
C2	S3	H9	96.594	S3	C2	H7	108.746
S3	C2	H8	104.247	H4	C1	H5	107.848
H4	C1	H6	108.507	H5	C1	H6	107.971
H7	C2	H8	107.269

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.351
2	C	-0.270
3	S	-0.119
4	H	0.119
5	H	0.116
6	H	0.135
7	H	0.150
8	H	0.143
9	H	0.077

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

	x	y	z	Total
	1.606	0.085	0.785	1.789
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.182	1.430	-0.809
y	1.430	-27.045	-1.738
z	-0.809	-1.738	-26.890

Traceless
	x	y	z
x	-2.214	1.430	-0.809
y	1.430	0.991	-1.738
z	-0.809	-1.738	1.223

Polar
3z²-r²	2.446
x²-y²	-2.136
xy	1.430
xz	-0.809
yz	-1.738

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

	x	y	z
x	7.466	0.486	0.094
y	0.486	5.691	-0.357
z	0.094	-0.357	5.420

<r²> (average value of r²) Å²

<r²>	84.139
(<r²>)^1/2	9.173

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: wB97X-D/TZVP

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/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)