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/daug-cc-pVDZ

	hartrees
Energy at 0K	-477.789961
Energy at 298.15K
HF Energy	-477.639603
Nuclear repulsion energy	106.727689

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/daug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3133	23.65
2	A'	3082	3082	21.26
3	A'	3054	3054	20.91
4	A'	2698	2698	3.77
5	A'	1490	1490	2.18
6	A'	1473	1473	2.42
7	A'	1400	1400	3.56
8	A'	1290	1290	32.63
9	A'	1111	1111	0.96
10	A'	999	999	3.84
11	A'	853	853	0.88
12	A'	671	671	1.99
13	A'	305	305	2.12
14	A"	3149	3149	24.60
15	A"	3127	3127	1.59
16	A"	1480	1480	8.54
17	A"	1263	1263	0.36
18	A"	1041	1041	0.46
19	A"	786	786	2.85
20	A"	252	252	0.59
21	A"	155	155	13.78

Unscaled Zero Point Vibrational Energy (zpe) 16404.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16404.8 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 B2PLYP/daug-cc-pVDZ

A	B	C
0.94707	0.17942	0.16000

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

Geometric Data calculated at B2PLYP/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.521	0.700	0.000
C2	0.000	0.838	0.000
S3	-0.758	-0.847	0.000
H4	1.987	1.694	0.000
H5	1.868	0.159	0.890
H6	1.868	0.159	-0.890
H7	-0.338	1.379	0.892
H8	-0.338	1.379	-0.892
H9	-2.051	-0.449	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5270	2.7536	1.0982	1.0977	1.0977	2.1703	2.1703	3.7514
C2	1.5270		1.8475	2.1635	2.1777	2.1777	1.0962	1.0962	2.4210
S3	2.7536	1.8475		3.7401	2.9488	2.9488	2.4340	2.4340	1.3528
H4	1.0982	2.1635	3.7401		1.7786	1.7786	2.5099	2.5099	4.5710
H5	1.0977	2.1777	2.9488	1.7786		1.7795	2.5205	3.0867	4.0638
H6	1.0977	2.1777	2.9488	1.7786	1.7795		3.0867	2.5205	4.0638
H7	2.1703	1.0962	2.4340	2.5099	2.5205	3.0867		1.7839	2.6588
H8	2.1703	1.0962	2.4340	2.5099	3.0867	2.5205	1.7839		2.6588
H9	3.7514	2.4210	1.3528	4.5710	4.0638	4.0638	2.6588	2.6588

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.006	C1	C2	H7	110.581
C1	C2	H8	110.581	C2	C1	H4	109.921
C2	C1	H5	111.079	C2	C1	H6	111.079
C2	S3	H9	97.105	S3	C2	H7	108.860
S3	C2	H8	108.860	H4	C1	H5	108.182
H4	C1	H6	108.182	H5	C1	H6	108.298
H7	C2	H8	108.915

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.831
2	C	1.113
3	S	0.082
4	H	-0.383
5	H	-0.269
6	H	-0.269
7	H	-0.570
8	H	-0.570
9	H	0.035

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

	x	y	z	Total
	0.100	1.681	0.000	1.684
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.586	-0.265	0.000
y	-0.265	-28.711	0.000
z	0.000	0.000	-29.558

Traceless
	x	y	z
x	3.548	-0.265	0.000
y	-0.265	-1.139	0.000
z	0.000	0.000	-2.409

Polar
3z²-r²	-4.819
x²-y²	3.124
xy	-0.265
xz	0.000
yz	0.000

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

	x	y	z
x	8.058	0.919	-0.000
y	0.919	7.684	0.000
z	-0.000	0.000	6.596

<r²> (average value of r²) Å²

<r²>	84.600
(<r²>)^1/2	9.198

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/daug-cc-pVDZ

	hartrees
Energy at 0K	-477.790744
Energy at 298.15K
HF Energy	-477.640280
Nuclear repulsion energy	106.474208

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/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	3149	3149	26.69	10.92	0.75	0.85
2	A	3129	3129	5.24	88.14	0.74	0.85
3	A	3120	3120	25.65	107.27	0.60	0.75
4	A	3082	3082	14.18	136.00	0.07	0.12
5	A	3046	3046	26.49	147.00	0.07	0.13
6	A	2694	2694	3.65	131.81	0.15	0.26
7	A	1484	1484	2.23	2.76	0.75	0.86
8	A	1477	1477	9.38	4.94	0.74	0.85
9	A	1460	1460	0.93	19.51	0.55	0.71
10	A	1397	1397	3.91	1.49	0.70	0.82
11	A	1298	1298	20.38	2.61	0.65	0.79
12	A	1275	1275	3.69	2.87	0.67	0.80
13	A	1117	1117	5.49	3.91	0.25	0.39
14	A	1068	1068	0.56	3.75	0.18	0.30
15	A	990	990	6.75	4.78	0.74	0.85
16	A	866	866	5.03	1.92	0.35	0.52
17	A	733	733	1.35	6.95	0.19	0.32
18	A	657	657	4.15	16.98	0.18	0.31
19	A	328	328	1.00	0.89	0.25	0.40
20	A	258	258	1.27	0.20	0.42	0.59
21	A	209	209	12.90	0.34	0.49	0.66

Unscaled Zero Point Vibrational Energy (zpe) 16418.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16418.6 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 B2PLYP/daug-cc-pVDZ

A	B	C
0.95591	0.17326	0.15908

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

Geometric Data calculated at B2PLYP/daug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.647	-0.354	-0.054
C2	0.505	0.647	0.091
S3	-1.171	-0.100	-0.081
H4	2.615	0.162	0.017
H5	1.608	-1.112	0.741
H6	1.595	-0.871	-1.020
H7	0.558	1.178	1.049
H8	0.545	1.402	-0.705
H9	-1.090	-0.917	0.994

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5255	2.8295	1.0999	1.0981	1.0968	2.1793	2.1734	2.9836
C2	1.5255		1.8435	2.1664	2.1752	2.1740	1.0965	1.0977	2.4097
S3	2.8295	1.8435		3.7969	3.0697	3.0209	2.4289	2.3644	1.3535
H4	1.0999	2.1664	3.7969		1.7778	1.7841	2.5162	2.5191	3.9806
H5	1.0981	2.1752	3.0697	1.7778		1.7768	2.5373	3.0885	2.7162
H6	1.0968	2.1740	3.0209	1.7841	1.7768		3.0909	2.5237	3.3562
H7	2.1793	1.0965	2.4289	2.5162	2.5373	3.0909		1.7686	2.6653
H8	2.1734	1.0977	2.3644	2.5191	3.0885	2.5237	1.7686		3.3073
H9	2.9836	2.4097	1.3535	3.9806	2.7162	3.3562	2.6653	3.3073

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.920	C1	C2	H7	111.384
C1	C2	H8	110.844	C2	C1	H4	110.157
C2	C1	H5	110.962	C2	C1	H6	110.941
C2	S3	H9	96.630	S3	C2	H7	108.734
S3	C2	H8	104.109	H4	C1	H5	107.962
H4	C1	H6	108.622	H5	C1	H6	108.101
H7	C2	H8	107.422

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.903
2	C	0.570
3	S	0.320
4	H	-0.460
5	H	-0.183
6	H	-0.250
7	H	-0.430
8	H	-0.500
9	H	0.030

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

	x	y	z	Total
	1.562	0.166	0.670	1.708
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.695	1.330	-0.626
y	1.330	-27.823	-1.723
z	-0.626	-1.723	-27.444

Traceless
	x	y	z
x	-2.062	1.330	-0.626
y	1.330	0.747	-1.723
z	-0.626	-1.723	1.315

Polar
3z²-r²	2.630
x²-y²	-1.872
xy	1.330
xz	-0.626
yz	-1.723

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

	x	y	z
x	8.747	0.222	-0.076
y	0.222	7.036	0.024
z	-0.076	0.024	6.605

<r²> (average value of r²) Å²

<r²>	85.193
(<r²>)^1/2	9.230

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B2PLYP/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: B2PLYP/daug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)