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/TZVP

	hartrees
Energy at 0K	-477.805413
Energy at 298.15K
HF Energy	-477.805413
Nuclear repulsion energy	107.446929

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3006	20.70
2	A'	3081	2956	21.35
3	A'	3056	2933	18.89
4	A'	2701	2592	6.35
5	A'	1501	1440	3.40
6	A'	1489	1428	2.52
7	A'	1416	1359	7.29
8	A'	1307	1254	37.18
9	A'	1121	1076	1.67
10	A'	1010	969	3.66
11	A'	864	829	1.58
12	A'	690	662	1.22
13	A'	303	290	2.77
14	A"	3147	3020	25.24
15	A"	3123	2997	0.15
16	A"	1490	1430	11.38
17	A"	1272	1221	1.14
18	A"	1049	1007	0.48
19	A"	794	761	3.95
20	A"	260	249	0.90
21	A"	174	167	21.78

Unscaled Zero Point Vibrational Energy (zpe) 16489.5 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 15823.3 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/TZVP

A	B	C
0.95899	0.18211	0.16236

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

Geometric Data calculated at PBE1PBE/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.510	0.693	0.000
C2	0.000	0.831	0.000
S3	-0.752	-0.840	0.000
H4	1.978	1.680	0.000
H5	1.858	0.155	0.884
H6	1.858	0.155	-0.884
H7	-0.335	1.372	0.886
H8	-0.335	1.372	-0.886
H9	-2.041	-0.442	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5159	2.7324	1.0927	1.0923	1.0923	2.1560	2.1560	3.7278
C2	1.5159		1.8325	2.1523	2.1658	2.1658	1.0910	1.0910	2.4058
S3	2.7324	1.8325		3.7154	2.9299	2.9299	2.4191	2.4191	1.3488
H4	1.0927	2.1523	3.7154		1.7674	1.7674	2.4956	2.4956	4.5449
H5	1.0923	2.1658	2.9299	1.7674		1.7689	2.5078	3.0699	4.0424
H6	1.0923	2.1658	2.9299	1.7674	1.7689		3.0699	2.5078	4.0424
H7	2.1560	1.0910	2.4191	2.4956	2.5078	3.0699		1.7726	2.6435
H8	2.1560	1.0910	2.4191	2.4956	3.0699	2.5078	1.7726		2.6435
H9	3.7278	2.4058	1.3488	4.5449	4.0424	4.0424	2.6435	2.6435

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.014	C1	C2	H7	110.536
C1	C2	H8	110.536	C2	C1	H4	110.138
C2	C1	H5	111.245	C2	C1	H6	111.245
C2	S3	H9	97.090	S3	C2	H7	109.030
S3	C2	H8	109.030	H4	C1	H5	107.977
H4	C1	H6	107.977	H5	C1	H6	108.133
H7	C2	H8	108.663

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.372
2	C	-0.264
3	S	-0.143
4	H	0.130
5	H	0.132
6	H	0.132
7	H	0.146
8	H	0.146
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
	-0.072	1.757	0.000	1.759
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.694	-0.210	0.000
y	-0.210	-28.319	0.000
z	0.000	0.000	-28.969

Traceless
	x	y	z
x	3.949	-0.210	0.000
y	-0.210	-1.487	0.000
z	0.000	0.000	-2.462

Polar
3z²-r²	-4.924
x²-y²	3.624
xy	-0.210
xz	0.000
yz	0.000

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

	x	y	z
x	6.912	0.922	0.000
y	0.922	6.661	0.000
z	0.000	0.000	4.938

<r²> (average value of r²) Å²

<r²>	83.281
(<r²>)^1/2	9.126

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/TZVP

	hartrees
Energy at 0K	-477.806317
Energy at 298.15K	-477.812649
HF Energy	-477.806317
Nuclear repulsion energy	107.172576

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3021	23.89
2	A	3127	3001	7.79
3	A	3118	2992	20.46
4	A	3083	2959	13.35
5	A	3048	2925	23.93
6	A	2701	2591	5.90
7	A	1495	1435	4.32
8	A	1487	1427	11.48
9	A	1476	1416	2.16
10	A	1412	1355	5.85
11	A	1314	1261	19.17
12	A	1283	1231	3.68
13	A	1126	1080	7.67
14	A	1076	1033	0.45
15	A	999	959	8.27
16	A	876	840	7.97
17	A	742	712	2.31
18	A	675	647	3.63
19	A	330	316	2.26
20	A	266	256	2.33
21	A	213	205	18.71

Unscaled Zero Point Vibrational Energy (zpe) 16497.3 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 15830.8 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 PBE1PBE/TZVP

A	B	C
0.96936	0.17564	0.16123

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

Geometric Data calculated at PBE1PBE/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.636	-0.350	-0.054
C2	0.500	0.642	0.092
S3	-1.164	-0.099	-0.080
H4	2.601	0.162	0.009
H5	1.606	-1.102	0.738
H6	1.582	-0.870	-1.012
H7	0.552	1.173	1.043
H8	0.537	1.394	-0.699
H9	-1.074	-0.928	0.980

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5145	2.8106	1.0944	1.0927	1.0915	2.1670	2.1596	2.9569
C2	1.5145		1.8287	2.1567	2.1640	2.1616	1.0912	1.0920	2.3936
S3	2.8106	1.8287		3.7745	3.0574	3.0000	2.4134	2.3458	1.3494
H4	1.0944	2.1567	3.7745		1.7664	1.7733	2.5077	2.5057	3.9540
H5	1.0927	2.1640	3.0574	1.7664		1.7654	2.5265	3.0724	2.6962
H6	1.0915	2.1616	3.0000	1.7733	1.7654		3.0751	2.5128	3.3202
H7	2.1670	1.0912	2.4134	2.5077	2.5265	3.0751		1.7556	2.6581
H8	2.1596	1.0920	2.3458	2.5057	3.0724	2.5128	1.7556		3.2873
H9	2.9569	2.3936	1.3494	3.9540	2.6962	3.3202	2.6581	3.2873

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.092	C1	C2	H7	111.501
C1	C2	H8	110.859	C2	C1	H4	110.483
C2	C1	H5	111.165	C2	C1	H6	111.043
C2	S3	H9	96.568	S3	C2	H7	108.855
S3	C2	H8	103.999	H4	C1	H5	107.736
H4	C1	H6	108.441	H5	C1	H6	107.849
H7	C2	H8	107.059

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.349
2	C	-0.273
3	S	-0.133
4	H	0.120
5	H	0.117
6	H	0.135
7	H	0.153
8	H	0.145
9	H	0.086

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

	x	y	z	Total
	1.576	0.082	0.781	1.761
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.216	1.418	-0.804
y	1.418	-27.117	-1.744
z	-0.804	-1.744	-26.918

Traceless
	x	y	z
x	-2.199	1.418	-0.804
y	1.418	0.950	-1.744
z	-0.804	-1.744	1.248

Polar
3z²-r²	2.497
x²-y²	-2.099
xy	1.418
xz	-0.804
yz	-1.744

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

	x	y	z
x	7.562	0.471	0.088
y	0.471	5.712	-0.346
z	0.088	-0.346	5.431

<r²> (average value of r²) Å²

<r²>	83.953
(<r²>)^1/2	9.163

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: PBE1PBE/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: PBE1PBE/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)