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 HSEh1PBE/6-311+G(3df,2p)

	hartrees
Energy at 0K	-477.837214
Energy at 298.15K
HF Energy	-477.837214
Nuclear repulsion energy	107.888883

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 HSEh1PBE/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3124	19.66
2	A'	3069	3069	18.32
3	A'	3048	3048	18.13
4	A'	2707	2707	1.93
5	A'	1498	1498	3.57
6	A'	1484	1484	3.30
7	A'	1409	1409	4.63
8	A'	1294	1294	27.04
9	A'	1118	1118	1.28
10	A'	1005	1005	3.81
11	A'	862	862	0.89
12	A'	693	693	1.02
13	A'	302	302	2.00
14	A"	3135	3135	20.45
15	A"	3110	3110	0.38
16	A"	1488	1488	10.53
17	A"	1266	1266	0.44
18	A"	1043	1043	0.35
19	A"	787	787	3.65
20	A"	251	251	0.68
21	A"	153	153	14.44

Unscaled Zero Point Vibrational Energy (zpe) 16421.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16421.5 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 HSEh1PBE/6-311+G(3df,2p)

A	B	C
0.96089	0.18417	0.16403

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

Geometric Data calculated at HSEh1PBE/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.509	0.678	0.000
C2	0.000	0.827	0.000
S3	-0.753	-0.829	0.000
H4	1.985	1.660	0.000
H5	1.851	0.136	0.883
H6	1.851	0.136	-0.883
H7	-0.332	1.369	0.885
H8	-0.332	1.369	-0.885
H9	-2.036	-0.437	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5164	2.7177	1.0912	1.0911	1.0911	2.1567	2.1567	3.7158
C2	1.5164		1.8190	2.1523	2.1644	2.1644	1.0898	1.0898	2.3960
S3	2.7177	1.8190		3.6997	2.9143	2.9143	2.4064	2.4064	1.3416
H4	1.0912	2.1523	3.6997		1.7662	1.7662	2.4972	2.4972	4.5341
H5	1.0911	2.1644	2.9143	1.7662		1.7664	2.5074	3.0684	4.0271
H6	1.0911	2.1644	2.9143	1.7662	1.7664		3.0684	2.5074	4.0271
H7	2.1567	1.0898	2.4064	2.4972	2.5074	3.0684		1.7706	2.6353
H8	2.1567	1.0898	2.4064	2.4972	3.0684	2.5074	1.7706		2.6353
H9	3.7158	2.3960	1.3416	4.5341	4.0271	4.0271	2.6353	2.6353

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.799	C1	C2	H7	110.626
C1	C2	H8	110.626	C2	C1	H4	110.190
C2	C1	H5	111.164	C2	C1	H6	111.164
C2	S3	H9	97.440	S3	C2	H7	109.051
S3	C2	H8	109.051	H4	C1	H5	108.060
H4	C1	H6	108.060	H5	C1	H6	108.085
H7	C2	H8	108.656

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.329
2	C	-0.243
3	S	-0.323
4	H	0.133
5	H	0.155
6	H	0.155
7	H	0.149
8	H	0.149
9	H	0.153

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

	x	y	z	Total
	0.104	1.675	0.000	1.678
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.006	-0.271	0.000
y	-0.271	-28.250	0.000
z	0.000	0.000	-29.092

Traceless
	x	y	z
x	3.666	-0.271	0.000
y	-0.271	-1.202	0.000
z	0.000	0.000	-2.464

Polar
3z²-r²	-4.928
x²-y²	3.245
xy	-0.271
xz	0.000
yz	0.000

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

	x	y	z
x	7.667	0.911	0.000
y	0.911	7.303	0.000
z	0.000	0.000	6.313

<r²> (average value of r²) Å²

<r²>	82.745
(<r²>)^1/2	9.096

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311+G(3df,2p)

	hartrees
Energy at 0K	-477.838141
Energy at 298.15K
HF Energy	-477.838141
Nuclear repulsion energy	107.588238

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 HSEh1PBE/6-311+G(3df,2p)

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	3136	3136	21.02	12.30	0.75	0.86
2	A	3114	3114	14.73	71.55	0.71	0.83
3	A	3106	3106	11.91	105.36	0.69	0.82
4	A	3069	3069	11.01	125.11	0.09	0.16
5	A	3041	3041	24.26	178.09	0.04	0.08
6	A	2709	2709	1.78	108.14	0.22	0.36
7	A	1493	1493	3.50	2.89	0.75	0.86
8	A	1485	1485	11.40	4.91	0.74	0.85
9	A	1472	1472	2.08	7.62	0.71	0.83
10	A	1407	1407	5.22	0.45	0.75	0.86
11	A	1303	1303	16.03	1.78	0.34	0.50
12	A	1278	1278	3.42	1.66	0.75	0.86
13	A	1123	1123	6.11	3.21	0.32	0.48
14	A	1072	1072	0.50	3.90	0.20	0.34
15	A	995	995	6.75	3.36	0.74	0.85
16	A	875	875	5.81	1.55	0.30	0.46
17	A	737	737	1.97	3.11	0.20	0.33
18	A	674	674	2.67	10.38	0.20	0.33
19	A	330	330	1.37	1.17	0.21	0.34
20	A	260	260	2.50	0.21	0.42	0.59
21	A	223	223	11.89	0.52	0.66	0.80

Unscaled Zero Point Vibrational Energy (zpe) 16450.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16450.5 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 HSEh1PBE/6-311+G(3df,2p)

A	B	C
0.97394	0.17725	0.16264

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

Geometric Data calculated at HSEh1PBE/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.631	-0.347	-0.053
C2	0.492	0.640	0.091
S3	-1.157	-0.100	-0.080
H4	2.594	0.165	0.018
H5	1.597	-1.103	0.734
H6	1.584	-0.862	-1.013
H7	0.543	1.174	1.040
H8	0.526	1.391	-0.700
H9	-1.074	-0.927	0.973

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5146	2.7991	1.0931	1.0914	1.0902	2.1667	2.1593	2.9505
C2	1.5146		1.8148	2.1566	2.1617	2.1606	1.0903	1.0914	2.3842
S3	2.7991	1.8148		3.7614	3.0416	2.9939	2.4013	2.3323	1.3421
H4	1.0931	2.1566	3.7614		1.7649	1.7714	2.5040	2.5089	3.9443
H5	1.0914	2.1617	3.0416	1.7649		1.7629	2.5282	3.0698	2.6870
H6	1.0902	2.1606	2.9939	1.7714	1.7629		3.0733	2.5091	3.3185
H7	2.1667	1.0903	2.4013	2.5040	2.5282	3.0733		1.7533	2.6521
H8	2.1593	1.0914	2.3323	2.5089	3.0698	2.5091	1.7533		3.2763
H9	2.9505	2.3842	1.3421	3.9443	2.6870	3.3185	2.6521	3.2763

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.128	C1	C2	H7	111.524
C1	C2	H8	110.860	C2	C1	H4	110.545
C2	C1	H5	111.055	C2	C1	H6	111.042
C2	S3	H9	96.949	S3	C2	H7	108.935
S3	C2	H8	103.951	H4	C1	H5	107.793
H4	C1	H6	108.463	H5	C1	H6	107.821
H7	C2	H8	106.955

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.254
2	C	-0.292
3	S	-0.295
4	H	0.130
5	H	0.138
6	H	0.147
7	H	0.146
8	H	0.142
9	H	0.138

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

	x	y	z	Total
	1.567	0.163	0.661	1.708
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.182	1.272	-0.628
y	1.272	-27.238	-1.718
z	-0.628	-1.718	-27.045

Traceless
	x	y	z
x	-2.040	1.272	-0.628
y	1.272	0.875	-1.718
z	-0.628	-1.718	1.165

Polar
3z²-r²	2.331
x²-y²	-1.944
xy	1.272
xz	-0.628
yz	-1.718

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

	x	y	z
x	8.430	0.216	-0.063
y	0.216	6.707	0.042
z	-0.063	0.042	6.286

<r²> (average value of r²) Å²

<r²>	83.468
(<r²>)^1/2	9.136

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)