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 PBE1PBE/daug-cc-pVTZ

	hartrees
Energy at 0K	-477.820862
Energy at 298.15K
HF Energy	-477.820862
Nuclear repulsion energy	107.765758

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 PBE1PBE/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3125	18.90
2	A'	3074	3074	18.10
3	A'	3050	3050	18.06
4	A'	2705	2705	2.02
5	A'	1495	1495	3.21
6	A'	1482	1482	2.99
7	A'	1406	1406	4.67
8	A'	1293	1293	27.30
9	A'	1117	1117	1.21
10	A'	1005	1005	3.92
11	A'	859	859	0.84
12	A'	692	692	1.14
13	A'	301	301	2.10
14	A"	3138	3138	18.98
15	A"	3113	3113	0.71
16	A"	1484	1484	10.07
17	A"	1266	1266	0.42
18	A"	1043	1043	0.32
19	A"	788	788	3.72
20	A"	250	250	0.87
21	A"	171	171	14.06

Unscaled Zero Point Vibrational Energy (zpe) 16428.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16428.5 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 PBE1PBE/daug-cc-pVTZ

A	B	C
0.96021	0.18363	0.16359

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

Geometric Data calculated at PBE1PBE/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.509	0.683	0.000
C2	0.000	0.829	0.000
S3	-0.752	-0.832	0.000
H4	1.982	1.667	0.000
H5	1.852	0.142	0.884
H6	1.852	0.142	-0.884
H7	-0.334	1.369	0.886
H8	-0.334	1.369	-0.886
H9	-2.038	-0.440	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5159	2.7215	1.0916	1.0915	1.0915	2.1570	2.1570	3.7205
C2	1.5159		1.8232	2.1516	2.1639	2.1639	1.0899	1.0899	2.4008
S3	2.7215	1.8232		3.7037	2.9170	2.9170	2.4091	2.4091	1.3445
H4	1.0916	2.1516	3.7037		1.7673	1.7673	2.4973	2.4973	4.5384
H5	1.0915	2.1639	2.9170	1.7673		1.7671	2.5072	3.0685	4.0312
H6	1.0915	2.1639	2.9170	1.7673	1.7671		3.0685	2.5072	4.0312
H7	2.1570	1.0899	2.4091	2.4973	2.5072	3.0685		1.7712	2.6382
H8	2.1570	1.0899	2.4091	2.4973	3.0685	2.5072	1.7712		2.6382
H9	3.7205	2.4008	1.3445	4.5384	4.0312	4.0312	2.6382	2.6382

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.835	C1	C2	H7	110.672
C1	C2	H8	110.672	C2	C1	H4	110.143
C2	C1	H5	111.133	C2	C1	H6	111.133
C2	S3	H9	97.408	S3	C2	H7	108.968
S3	C2	H8	108.968	H4	C1	H5	108.109
H4	C1	H6	108.109	H5	C1	H6	108.101
H7	C2	H8	108.688

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.742
2	C	0.061
3	S	-0.595
4	H	0.212
5	H	0.356
6	H	0.356
7	H	0.184
8	H	0.184
9	H	-0.016

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

	x	y	z	Total
	0.104	1.683	0.000	1.687
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.076	-0.271	0.000
y	-0.271	-28.229	0.000
z	0.000	0.000	-28.988

Traceless
	x	y	z
x	3.532	-0.271	0.000
y	-0.271	-1.197	0.000
z	0.000	0.000	-2.335

Polar
3z²-r²	-4.670
x²-y²	3.153
xy	-0.271
xz	0.000
yz	0.000

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

	x	y	z
x	7.958	0.889	0.000
y	0.889	7.536	0.000
z	0.000	0.000	6.496

<r²> (average value of r²) Å²

<r²>	82.893
(<r²>)^1/2	9.105

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/daug-cc-pVTZ

	hartrees
Energy at 0K	-477.821647
Energy at 298.15K
HF Energy	-477.821647
Nuclear repulsion energy	107.455784

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 PBE1PBE/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	3139	3139	20.00	11.44	0.75	0.86
2	A	3117	3117	11.03	74.64	0.72	0.84
3	A	3109	3109	14.64	104.05	0.67	0.80
4	A	3073	3073	10.80	132.30	0.08	0.16
5	A	3043	3043	23.49	197.33	0.04	0.07
6	A	2705	2705	1.94	115.66	0.20	0.33
7	A	1489	1489	3.23	2.61	0.75	0.86
8	A	1482	1482	11.02	4.85	0.74	0.85
9	A	1470	1470	1.80	7.20	0.73	0.84
10	A	1404	1404	5.23	0.53	0.69	0.82
11	A	1302	1302	16.67	2.25	0.30	0.46
12	A	1278	1278	3.15	1.50	0.74	0.85
13	A	1121	1121	5.59	3.47	0.26	0.41
14	A	1072	1072	0.51	3.56	0.20	0.34
15	A	995	995	6.99	3.35	0.73	0.84
16	A	872	872	5.69	1.75	0.25	0.39
17	A	735	735	1.93	3.34	0.19	0.32
18	A	675	675	2.94	11.21	0.19	0.32
19	A	327	327	1.35	1.22	0.20	0.34
20	A	256	256	1.46	0.14	0.35	0.52
21	A	210	210	12.96	0.61	0.52	0.68

Unscaled Zero Point Vibrational Energy (zpe) 16436.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16436.3 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 PBE1PBE/daug-cc-pVTZ

A	B	C
0.97245	0.17674	0.16221

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

Geometric Data calculated at PBE1PBE/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.633	-0.348	-0.053
C2	0.495	0.640	0.091
S3	-1.159	-0.099	-0.080
H4	2.596	0.164	0.018
H5	1.597	-1.105	0.733
H6	1.584	-0.862	-1.014
H7	0.545	1.173	1.042
H8	0.530	1.392	-0.699
H9	-1.077	-0.927	0.976

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5141	2.8025	1.0934	1.0917	1.0905	2.1667	2.1594	2.9555
C2	1.5141		1.8197	2.1553	2.1613	2.1601	1.0903	1.0915	2.3896
S3	2.8025	1.8197		3.7650	3.0441	2.9964	2.4041	2.3365	1.3450
H4	1.0934	2.1553	3.7650		1.7660	1.7724	2.5039	2.5081	3.9492
H5	1.0917	2.1613	3.0441	1.7660		1.7640	2.5273	3.0700	2.6905
H6	1.0905	2.1601	2.9964	1.7724	1.7640		3.0734	2.5088	3.3238
H7	2.1667	1.0903	2.4041	2.5039	2.5273	3.0734		1.7544	2.6539
H8	2.1594	1.0915	2.3365	2.5081	3.0700	2.5088	1.7544		3.2814
H9	2.9555	2.3896	1.3450	3.9492	2.6905	3.3238	2.6539	3.2814

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.101	C1	C2	H7	111.561
C1	C2	H8	110.900	C2	C1	H4	110.461
C2	C1	H5	111.042	C2	C1	H6	111.018
C2	S3	H9	96.924	S3	C2	H7	108.811
S3	C2	H8	103.932	H4	C1	H5	107.843
H4	C1	H6	108.494	H5	C1	H6	107.868
H7	C2	H8	107.051

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-1.044
2	C	0.187
3	S	-0.780
4	H	0.254
5	H	0.165
6	H	0.363
7	H	0.311
8	H	0.390
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
	1.572	0.163	0.669	1.716
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.176	1.279	-0.633
y	1.279	-27.234	-1.684
z	-0.633	-1.684	-26.993

Traceless
	x	y	z
x	-2.063	1.279	-0.633
y	1.279	0.851	-1.684
z	-0.633	-1.684	1.212

Polar
3z²-r²	2.425
x²-y²	-1.942
xy	1.279
xz	-0.633
yz	-1.684

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

	x	y	z
x	8.613	0.202	-0.077
y	0.202	6.934	0.029
z	-0.077	0.029	6.502

<r²> (average value of r²) Å²

<r²>	83.617
(<r²>)^1/2	9.144

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: PBE1PBE/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: PBE1PBE/daug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)