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 B3LYP/SDD

	hartrees
Energy at 0K	-477.973982
Energy at 298.15K	-477.980167
HF Energy	-477.973982
Nuclear repulsion energy	105.134166

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 B3LYP/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3013	39.79
2	A'	3093	2974	25.49
3	A'	3047	2929	28.62
4	A'	2486	2390	42.25
5	A'	1527	1468	7.03
6	A'	1507	1449	3.22
7	A'	1445	1389	16.15
8	A'	1325	1274	35.33
9	A'	1120	1077	2.80
10	A'	1014	974	9.68
11	A'	842	809	2.77
12	A'	620	596	3.44
13	A'	302	290	4.64
14	A"	3171	3049	54.99
15	A"	3139	3017	6.41
16	A"	1516	1457	14.21
17	A"	1281	1231	1.32
18	A"	1061	1020	0.03
19	A"	810	778	9.71
20	A"	251	242	1.08
21	A"	172	165	27.62

Unscaled Zero Point Vibrational Energy (zpe) 16430.9 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 15795.0 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 B3LYP/SDD

A	B	C
0.92419	0.17313	0.15436

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

Geometric Data calculated at B3LYP/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.529	0.735	0.000
C2	0.000	0.869	0.000
S3	-0.759	-0.878	0.000
H4	1.993	1.730	0.000
H5	1.879	0.197	0.889
H6	1.879	0.197	-0.889
H7	-0.350	1.395	0.893
H8	-0.350	1.395	-0.893
H9	-2.080	-0.493	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5350	2.7995	1.0981	1.0966	1.0966	2.1829	2.1829	3.8121
C2	1.5350		1.9048	2.1710	2.1849	2.1849	1.0938	1.0938	2.4860
S3	2.7995	1.9048		3.7916	2.9841	2.9841	2.4758	2.4758	1.3759
H4	1.0981	2.1710	3.7916		1.7764	1.7764	2.5299	2.5299	4.6399
H5	1.0966	2.1849	2.9841	1.7764		1.7777	2.5311	3.0954	4.1157
H6	1.0966	2.1849	2.9841	1.7764	1.7777		3.0954	2.5311	4.1157
H7	2.1829	1.0938	2.4758	2.5299	2.5311	3.0954		1.7858	2.7113
H8	2.1829	1.0938	2.4758	2.5299	3.0954	2.5311	1.7858		2.7113
H9	3.8121	2.4860	1.3759	4.6399	4.1157	4.1157	2.7113	2.7113

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.476	C1	C2	H7	111.164
C1	C2	H8	111.164	C2	C1	H4	109.971
C2	C1	H5	111.156	C2	C1	H6	111.156
C2	S3	H9	97.222	S3	C2	H7	108.254
S3	C2	H8	108.254	H4	C1	H5	108.076
H4	C1	H6	108.076	H5	C1	H6	108.297
H7	C2	H8	109.434

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.571
2	C	-0.577
3	S	-0.034
4	H	0.204
5	H	0.216
6	H	0.216
7	H	0.235
8	H	0.235
9	H	0.076

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

	x	y	z	Total
	-0.110	1.932	0.000	1.935
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.451	-0.105	0.000
y	-0.105	-28.380	0.000
z	0.000	0.000	-28.639

Traceless
	x	y	z
x	4.058	-0.105	0.000
y	-0.105	-1.835	0.000
z	0.000	0.000	-2.223

Polar
3z²-r²	-4.447
x²-y²	3.928
xy	-0.105
xz	0.000
yz	0.000

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

	x	y	z
x	6.298	0.978	0.000
y	0.978	6.064	0.000
z	0.000	0.000	3.720

<r²> (average value of r²) Å²

<r²>	86.300
(<r²>)^1/2	9.290

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-477.974841
Energy at 298.15K	-477.981091
HF Energy	-477.974841
Nuclear repulsion energy	104.868176

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 B3LYP/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3050	41.36
2	A	3141	3019	11.78
3	A	3122	3002	48.69
4	A	3096	2977	16.47
5	A	3038	2920	32.00
6	A	2488	2392	35.87
7	A	1523	1464	7.76
8	A	1513	1454	15.72
9	A	1501	1443	4.37
10	A	1442	1386	12.06
11	A	1325	1274	15.02
12	A	1286	1237	4.02
13	A	1131	1087	9.23
14	A	1081	1039	1.04
15	A	1005	967	15.18
16	A	867	834	12.70
17	A	749	720	3.68
18	A	612	588	6.56
19	A	323	310	1.91
20	A	256	246	1.26
21	A	206	198	25.87

Unscaled Zero Point Vibrational Energy (zpe) 16438.5 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 15802.3 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 B3LYP/SDD

A	B	C
0.93233	0.16718	0.15337

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

Geometric Data calculated at B3LYP/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.668	-0.365	-0.055
C2	0.537	0.662	0.094
S3	-1.197	-0.097	-0.081
H4	2.646	0.134	-0.002
H5	1.630	-1.118	0.743
H6	1.599	-0.886	-1.017
H7	0.583	1.181	1.056
H8	0.572	1.411	-0.703
H9	-1.106	-0.946	0.997

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5346	2.8774	1.0996	1.0976	1.0959	2.1907	2.1855	3.0227
C2	1.5346		1.9012	2.1757	2.1873	2.1806	1.0939	1.0943	2.4699
S3	2.8774	1.9012		3.8507	3.1169	3.0518	2.4690	2.4063	1.3755
H4	1.0996	2.1757	3.8507		1.7760	1.7797	2.5429	2.5345	4.0298
H5	1.0976	2.1873	3.1169	1.7760		1.7755	2.5452	3.0996	2.7532
H6	1.0959	2.1806	3.0518	1.7797	1.7755		3.0978	2.5352	3.3728
H7	2.1907	1.0939	2.4690	2.5429	2.5452	3.0978		1.7739	2.7164
H8	2.1855	1.0943	2.4063	2.5345	3.0996	2.5352	1.7739		3.3557
H9	3.0227	2.4699	1.3755	4.0298	2.7532	3.3728	2.7164	3.3557

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.318	C1	C2	H7	111.810
C1	C2	H8	111.367	C2	C1	H4	110.276
C2	C1	H5	111.310	C2	C1	H6	110.884
C2	S3	H9	96.521	S3	C2	H7	107.993
S3	C2	H8	103.597	H4	C1	H5	107.863
H4	C1	H6	108.315	H5	C1	H6	108.079
H7	C2	H8	108.321

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.560
2	C	-0.590
3	S	-0.024
4	H	0.199
5	H	0.200
6	H	0.219
7	H	0.238
8	H	0.244
9	H	0.073

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

	x	y	z	Total
	1.797	0.011	0.913	2.015
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.188	1.460	-1.065
y	1.460	-26.868	-1.558
z	-1.065	-1.558	-26.876

Traceless
	x	y	z
x	-2.316	1.460	-1.065
y	1.460	1.164	-1.558
z	-1.065	-1.558	1.152

Polar
3z²-r²	2.303
x²-y²	-2.320
xy	1.460
xz	-1.065
yz	-1.558

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

	x	y	z
x	6.725	0.730	0.155
y	0.730	4.791	-0.617
z	0.155	-0.617	4.611

<r²> (average value of r²) Å²

<r²>	86.995
(<r²>)^1/2	9.327

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B3LYP/SDD

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: B3LYP/SDD

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)