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/3-21G

	hartrees
Energy at 0K	-475.470881
Energy at 298.15K
HF Energy	-475.470881
Nuclear repulsion energy	107.182162

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3027	15.36
2	A'	3092	2969	16.98
3	A'	3073	2951	12.93
4	A'	2717	2609	14.00
5	A'	1566	1504	6.44
6	A'	1540	1479	6.72
7	A'	1465	1407	13.16
8	A'	1343	1289	28.42
9	A'	1140	1095	3.97
10	A'	1016	976	6.05
11	A'	884	849	2.12
12	A'	687	659	0.81
13	A'	315	303	2.97
14	A"	3163	3038	20.32
15	A"	3136	3012	0.03
16	A"	1559	1497	12.88
17	A"	1317	1265	1.29
18	A"	1087	1044	0.01
19	A"	822	790	8.41
20	A"	257	247	0.59
21	A"	143	137	24.57

Unscaled Zero Point Vibrational Energy (zpe) 16736.3 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 16073.6 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 PBE1PBE/3-21G

A	B	C
0.94295	0.18195	0.16188

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

Geometric Data calculated at PBE1PBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.525	0.672	0.000
C2	0.000	0.835	0.000
S3	-0.762	-0.831	0.000
H4	2.006	1.657	0.000
H5	1.856	0.124	0.889
H6	1.856	0.124	-0.889
H7	-0.320	1.384	0.891
H8	-0.320	1.384	-0.891
H9	-2.043	-0.419	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5340	2.7366	1.0958	1.0956	1.0956	2.1695	2.1695	3.7315
C2	1.5340		1.8315	2.1677	2.1769	2.1769	1.0947	1.0947	2.3970
S3	2.7366	1.8315		3.7212	2.9246	2.9246	2.4276	2.4276	1.3464
H4	1.0958	2.1677	3.7212		1.7785	1.7785	2.5058	2.5058	4.5500
H5	1.0956	2.1769	2.9246	1.7785		1.7789	2.5139	3.0808	4.0357
H6	1.0956	2.1769	2.9246	1.7785	1.7789		3.0808	2.5139	4.0357
H7	2.1695	1.0947	2.4276	2.5058	2.5139	3.0808		1.7827	2.6479
H8	2.1695	1.0947	2.4276	2.5058	3.0808	2.5139	1.7827		2.6479
H9	3.7315	2.3970	1.3464	4.5500	4.0357	4.0357	2.6479	2.6479

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.487	C1	C2	H7	110.122
C1	C2	H8	110.122	C2	C1	H4	109.914
C2	C1	H5	110.655	C2	C1	H6	110.655
C2	S3	H9	96.738	S3	C2	H7	109.533
S3	C2	H8	109.533	H4	C1	H5	108.501
H4	C1	H6	108.501	H5	C1	H6	108.551
H7	C2	H8	109.031

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.651
2	C	-0.615
3	S	-0.071
4	H	0.230
5	H	0.236
6	H	0.236
7	H	0.249
8	H	0.249
9	H	0.136

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

	x	y	z	Total
	-0.049	1.789	0.000	1.790
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.395	-0.194	0.000
y	-0.194	-28.281	0.000
z	0.000	0.000	-28.913

Traceless
	x	y	z
x	4.202	-0.194	0.000
y	-0.194	-1.627	0.000
z	0.000	0.000	-2.575

Polar
3z²-r²	-5.150
x²-y²	3.886
xy	-0.194
xz	0.000
yz	0.000

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

	x	y	z
x	5.976	0.740	0.000
y	0.740	5.528	0.000
z	0.000	0.000	4.051

<r²> (average value of r²) Å²

<r²>	83.406
(<r²>)^1/2	9.133

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/3-21G

	hartrees
Energy at 0K	-475.471889
Energy at 298.15K
HF Energy	-475.471889
Nuclear repulsion energy	106.971516

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3041	17.36
2	A	3143	3019	11.95
3	A	3132	3008	9.45
4	A	3093	2971	10.52
5	A	3066	2945	17.19
6	A	2723	2615	11.97
7	A	1562	1500	5.33
8	A	1555	1494	14.69
9	A	1533	1472	7.30
10	A	1462	1404	10.67
11	A	1346	1292	9.38
12	A	1325	1272	6.35
13	A	1159	1113	11.08
14	A	1093	1050	2.26
15	A	1002	962	7.37
16	A	916	879	13.13
17	A	764	734	4.04
18	A	674	647	3.60
19	A	342	329	1.99
20	A	274	263	10.72
21	A	246	236	14.50

Unscaled Zero Point Vibrational Energy (zpe) 16787.1 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 16122.3 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/3-21G

A	B	C
0.94836	0.17622	0.16120

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

Geometric Data calculated at PBE1PBE/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.635	-0.357	-0.054
C2	0.494	0.655	0.090
S3	-1.162	-0.102	-0.079
H4	2.605	0.153	0.004
H5	1.593	-1.104	0.748
H6	1.564	-0.877	-1.014
H7	0.556	1.188	1.044
H8	0.545	1.402	-0.710
H9	-1.048	-0.929	0.977

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5318	2.8086	1.0972	1.0962	1.0946	2.1807	2.1710	2.9305
C2	1.5318		1.8285	2.1715	2.1754	2.1707	1.0949	1.0960	2.3819
S3	2.8086	1.8285		3.7763	3.0455	2.9841	2.4246	2.3604	1.3465
H4	1.0972	2.1715	3.7763		1.7769	1.7837	2.5199	2.5129	3.9320
H5	1.0962	2.1754	3.0455	1.7769		1.7759	2.5327	3.0826	2.6562
H6	1.0946	2.1707	2.9841	1.7837	1.7759		3.0850	2.5153	3.2843
H7	2.1807	1.0949	2.4246	2.5199	2.5327	3.0850		1.7677	2.6572
H8	2.1710	1.0960	2.3604	2.5129	3.0826	2.5153	1.7677		3.2889
H9	2.9305	2.3819	1.3465	3.9320	2.6562	3.2843	2.6572	3.2889

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.112	C1	C2	H7	111.154
C1	C2	H8	110.318	C2	C1	H4	110.281
C2	C1	H5	110.655	C2	C1	H6	110.373
C2	S3	H9	96.028	S3	C2	H7	109.504
S3	C2	H8	104.849	H4	C1	H5	108.209
H4	C1	H6	108.942	H5	C1	H6	108.318
H7	C2	H8	107.585

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.635
2	C	-0.625
3	S	-0.068
4	H	0.224
5	H	0.219
6	H	0.238
7	H	0.252
8	H	0.258
9	H	0.137

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

	x	y	z	Total
	1.645	0.041	0.836	1.846
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.137	1.358	-0.884
y	1.358	-26.901	-1.694
z	-0.884	-1.694	-26.924

Traceless
	x	y	z
x	-2.224	1.358	-0.884
y	1.358	1.129	-1.694
z	-0.884	-1.694	1.095

Polar
3z²-r²	2.190
x²-y²	-2.236
xy	1.358
xz	-0.884
yz	-1.694

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

	x	y	z
x	6.266	0.482	0.063
y	0.482	4.752	-0.422
z	0.063	-0.422	4.613

<r²> (average value of r²) Å²

<r²>	83.906
(<r²>)^1/2	9.160

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: PBE1PBE/3-21G

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/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)