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 B2PLYP/cc-pCVTZ

	hartrees
Energy at 0K	-477.857142
Energy at 298.15K
HF Energy	-477.679889
Nuclear repulsion energy	107.582685

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 B2PLYP/cc-pCVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	3128	22.93
2	A'	3079	3079	20.51
3	A'	3056	3056	19.12
4	A'	2713	2713	4.11
5	A'	1518	1518	2.21
6	A'	1504	1504	2.79
7	A'	1424	1424	3.34
8	A'	1309	1309	30.31
9	A'	1120	1120	1.51
10	A'	1001	1001	3.18
11	A'	867	867	0.94
12	A'	682	682	1.10
13	A'	304	304	1.93
14	A"	3141	3141	26.52
15	A"	3117	3117	0.42
16	A"	1508	1508	8.54
17	A"	1279	1279	0.42
18	A"	1053	1053	0.42
19	A"	797	797	3.01
20	A"	253	253	1.24
21	A"	178	178	14.55

Unscaled Zero Point Vibrational Energy (zpe) 16515.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16515.5 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 B2PLYP/cc-pCVTZ

A	B	C
0.95819	0.18252	0.16260

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

Geometric Data calculated at B2PLYP/cc-pCVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.515	0.684	0.000
C2	0.000	0.831	0.000
S3	-0.756	-0.834	0.000
H4	1.988	1.665	0.000
H5	1.855	0.143	0.882
H6	1.855	0.143	-0.882
H7	-0.331	1.372	0.883
H8	-0.331	1.372	-0.883
H9	-2.035	-0.440	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5222	2.7315	1.0889	1.0887	1.0887	2.1591	2.1591	3.7236
C2	1.5222		1.8290	2.1553	2.1662	2.1662	1.0871	1.0871	2.3993
S3	2.7315	1.8290		3.7110	2.9240	2.9240	2.4140	2.4140	1.3385
H4	1.0889	2.1553	3.7110		1.7636	1.7636	2.4984	2.4984	4.5399
H5	1.0887	2.1662	2.9240	1.7636		1.7634	2.5078	3.0666	4.0311
H6	1.0887	2.1662	2.9240	1.7636	1.7634		3.0666	2.5078	4.0311
H7	2.1591	1.0871	2.4140	2.4984	2.5078	3.0666		1.7664	2.6393
H8	2.1591	1.0871	2.4140	2.4984	3.0666	2.5078	1.7664		2.6393
H9	3.7236	2.3993	1.3385	4.5399	4.0311	4.0311	2.6393	2.6393

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.847	C1	C2	H7	110.563
C1	C2	H8	110.563	C2	C1	H4	110.159
C2	C1	H5	111.041	C2	C1	H6	111.041
C2	S3	H9	97.274	S3	C2	H7	109.087
S3	C2	H8	109.087	H4	C1	H5	108.167
H4	C1	H6	108.167	H5	C1	H6	108.161
H7	C2	H8	108.666

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pCVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.292
2	C	-0.175
3	S	-0.165
4	H	0.101
5	H	0.107
6	H	0.107
7	H	0.112
8	H	0.112
9	H	0.093

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

	x	y	z	Total
	0.046	1.615	0.000	1.615
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.231	-0.228	0.000
y	-0.228	-28.331	0.000
z	0.000	0.000	-29.041

Traceless
	x	y	z
x	3.455	-0.228	0.000
y	-0.228	-1.195	0.000
z	0.000	0.000	-2.260

Polar
3z²-r²	-4.519
x²-y²	3.100
xy	-0.228
xz	0.000
yz	0.000

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

	x	y	z
x	7.263	0.897	0.000
y	0.897	6.843	0.000
z	0.000	0.000	5.244

<r²> (average value of r²) Å²

<r²>	83.277
(<r²>)^1/2	9.126

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/cc-pCVTZ

	hartrees
Energy at 0K	-477.857954
Energy at 298.15K
HF Energy	-477.680586
Nuclear repulsion energy	107.277186

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 B2PLYP/cc-pCVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3142	26.32
2	A	3120	3120	11.42
3	A	3113	3113	18.66
4	A	3077	3077	12.76
5	A	3048	3048	25.10
6	A	2711	2711	3.92
7	A	1513	1513	2.48
8	A	1505	1505	9.22
9	A	1491	1491	1.35
10	A	1423	1423	3.40
11	A	1317	1317	18.65
12	A	1292	1292	3.01
13	A	1131	1131	6.56
14	A	1074	1074	0.21
15	A	993	993	6.01
16	A	882	882	5.59
17	A	742	742	1.53
18	A	665	665	2.97
19	A	330	330	1.40
20	A	260	260	1.94
21	A	213	213	13.07

Unscaled Zero Point Vibrational Energy (zpe) 16520.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16520.0 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 B2PLYP/cc-pCVTZ

A	B	C
0.97055	0.17573	0.16126

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

Geometric Data calculated at B2PLYP/cc-pCVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.638	-0.350	-0.052
C2	0.496	0.644	0.090
S3	-1.162	-0.100	-0.080
H4	2.599	0.161	0.018
H5	1.601	-1.102	0.735
H6	1.588	-0.864	-1.010
H7	0.548	1.175	1.037
H8	0.533	1.391	-0.701
H9	-1.078	-0.915	0.979

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5204	2.8119	1.0907	1.0890	1.0878	2.1681	2.1616	2.9600
C2	1.5204		1.8259	2.1585	2.1636	2.1623	1.0875	1.0888	2.3872
S3	2.8119	1.8259		3.7718	3.0497	3.0025	2.4088	2.3422	1.3390
H4	1.0907	2.1585	3.7718		1.7626	1.7688	2.5043	2.5090	3.9502
H5	1.0890	2.1636	3.0497	1.7626		1.7605	2.5262	3.0682	2.6962
H6	1.0878	2.1623	3.0025	1.7688	1.7605		3.0708	2.5091	3.3269
H7	2.1681	1.0875	2.4088	2.5043	2.5262	3.0708		1.7515	2.6490
H8	2.1616	1.0888	2.3422	2.5090	3.0682	2.5091	1.7515		3.2769
H9	2.9600	2.3872	1.3390	3.9502	2.6962	3.3269	2.6490	3.2769

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.037	C1	C2	H7	111.397
C1	C2	H8	110.800	C2	C1	H4	110.435
C2	C1	H5	110.942	C2	C1	H6	110.916
C2	S3	H9	96.719	S3	C2	H7	108.892
S3	C2	H8	104.073	H4	C1	H5	107.922
H4	C1	H6	108.576	H5	C1	H6	107.946
H7	C2	H8	107.192

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pCVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.276
2	C	-0.185
3	S	-0.162
4	H	0.098
5	H	0.095
6	H	0.109
7	H	0.118
8	H	0.112
9	H	0.091

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

	x	y	z	Total
	1.472	0.142	0.670	1.624
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.273	1.293	-0.660
y	1.293	-27.365	-1.631
z	-0.660	-1.631	-27.091

Traceless
	x	y	z
x	-2.045	1.293	-0.660
y	1.293	0.818	-1.631
z	-0.660	-1.631	1.228

Polar
3z²-r²	2.455
x²-y²	-1.908
xy	1.293
xz	-0.660
yz	-1.631

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

	x	y	z
x	7.851	0.378	0.020
y	0.378	5.986	-0.248
z	0.020	-0.248	5.677

<r²> (average value of r²) Å²

<r²>	83.995
(<r²>)^1/2	9.165

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B2PLYP/cc-pCVTZ

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: B2PLYP/cc-pCVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)