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 mPW1PW91/daug-cc-pVTZ

	hartrees
Energy at 0K	-478.064684
Energy at 298.15K
HF Energy	-478.064684
Nuclear repulsion energy	107.741459

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 mPW1PW91/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3130	19.87
2	A'	3080	3080	18.28
3	A'	3056	3056	18.58
4	A'	2708	2708	2.30
5	A'	1502	1502	3.08
6	A'	1490	1490	3.00
7	A'	1413	1413	4.23
8	A'	1299	1299	28.02
9	A'	1119	1119	1.20
10	A'	1005	1005	3.94
11	A'	861	861	0.86
12	A'	689	689	1.24
13	A'	301	301	2.10
14	A"	3143	3143	19.92
15	A"	3118	3118	0.79
16	A"	1491	1491	9.74
17	A"	1271	1271	0.41
18	A"	1047	1047	0.32
19	A"	790	790	3.66
20	A"	248	248	0.93
21	A"	172	172	13.86

Unscaled Zero Point Vibrational Energy (zpe) 16466.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16466.1 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 mPW1PW91/daug-cc-pVTZ

A	B	C
0.96204	0.18324	0.16331

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

Geometric Data calculated at mPW1PW91/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.510	0.686	0.000
C2	0.000	0.829	0.000
S3	-0.752	-0.834	0.000
H4	1.979	1.669	0.000
H5	1.854	0.146	0.882
H6	1.854	0.146	-0.882
H7	-0.335	1.368	0.884
H8	-0.335	1.368	-0.884
H9	-2.037	-0.443	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5163	2.7248	1.0901	1.0899	1.0899	2.1560	2.1560	3.7218
C2	1.5163		1.8247	2.1503	2.1634	2.1634	1.0883	1.0883	2.4012
S3	2.7248	1.8247		3.7050	2.9207	2.9207	2.4089	2.4089	1.3431
H4	1.0901	2.1503	3.7050		1.7647	1.7647	2.4953	2.4953	4.5377
H5	1.0899	2.1634	2.9207	1.7647		1.7648	2.5061	3.0662	4.0328
H6	1.0899	2.1634	2.9207	1.7647	1.7648		3.0662	2.5061	4.0328
H7	2.1560	1.0883	2.4089	2.4953	2.5061	3.0662		1.7684	2.6377
H8	2.1560	1.0883	2.4089	2.4953	3.0662	2.5061	1.7684		2.6377
H9	3.7218	2.4012	1.3431	4.5377	4.0328	4.0328	2.6377	2.6377

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.939	C1	C2	H7	110.662
C1	C2	H8	110.662	C2	C1	H4	110.103
C2	C1	H5	111.161	C2	C1	H6	111.161
C2	S3	H9	97.413	S3	C2	H7	108.936
S3	C2	H8	108.936	H4	C1	H5	108.095
H4	C1	H6	108.095	H5	C1	H6	108.113
H7	C2	H8	108.669

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.736
2	C	0.176
3	S	-0.836
4	H	0.166
5	H	0.390
6	H	0.390
7	H	0.183
8	H	0.183
9	H	0.085

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

	x	y	z	Total
	0.108	1.681	0.000	1.685
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.019	-0.273	0.000
y	-0.273	-28.154	0.000
z	0.000	0.000	-28.910

Traceless
	x	y	z
x	3.513	-0.273	0.000
y	-0.273	-1.189	0.000
z	0.000	0.000	-2.324

Polar
3z²-r²	-4.647
x²-y²	3.135
xy	-0.273
xz	0.000
yz	0.000

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

	x	y	z
x	7.915	0.892	0.000
y	0.892	7.503	0.000
z	0.000	0.000	6.459

<r²> (average value of r²) Å²

<r²>	82.932
(<r²>)^1/2	9.107

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/daug-cc-pVTZ

	hartrees
Energy at 0K	-478.065450
Energy at 298.15K
HF Energy	-478.065450
Nuclear repulsion energy	107.430188

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 mPW1PW91/daug-cc-pVTZ

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	3144	3144	21.02	10.78	0.75	0.86
2	A	3122	3122	9.82	75.30	0.73	0.84
3	A	3114	3114	16.70	100.78	0.67	0.80
4	A	3079	3079	10.81	131.54	0.09	0.16
5	A	3048	3048	24.24	194.40	0.04	0.07
6	A	2708	2708	2.18	114.80	0.20	0.33
7	A	1497	1497	3.12	2.62	0.75	0.86
8	A	1489	1489	10.68	4.90	0.74	0.85
9	A	1477	1477	1.74	7.24	0.72	0.84
10	A	1411	1411	4.80	0.50	0.69	0.82
11	A	1307	1307	17.02	2.36	0.28	0.44
12	A	1283	1283	3.32	1.53	0.74	0.85
13	A	1125	1125	5.82	3.40	0.27	0.42
14	A	1073	1073	0.36	3.59	0.19	0.31
15	A	996	996	7.06	3.38	0.74	0.85
16	A	875	875	5.68	1.72	0.25	0.40
17	A	737	737	1.84	3.09	0.19	0.33
18	A	672	672	3.08	11.95	0.19	0.32
19	A	327	327	1.28	1.27	0.21	0.34
20	A	257	257	1.37	0.13	0.38	0.55
21	A	208	208	12.95	0.58	0.52	0.69

Unscaled Zero Point Vibrational Energy (zpe) 16474.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16474.3 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 mPW1PW91/daug-cc-pVTZ

A	B	C
0.97403	0.17639	0.16195

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

Geometric Data calculated at mPW1PW91/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.634	-0.348	-0.053
C2	0.496	0.640	0.091
S3	-1.160	-0.099	-0.081
H4	2.596	0.164	0.019
H5	1.599	-1.104	0.733
H6	1.588	-0.861	-1.012
H7	0.545	1.171	1.040
H8	0.531	1.391	-0.698
H9	-1.082	-0.921	0.980

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5146	2.8054	1.0919	1.0901	1.0890	2.1657	2.1584	2.9621
C2	1.5146		1.8214	2.1541	2.1609	2.1596	1.0887	1.0898	2.3910
S3	2.8054	1.8214		3.7660	3.0468	2.9995	2.4038	2.3368	1.3434
H4	1.0919	2.1541	3.7660		1.7635	1.7697	2.5021	2.5061	3.9533
H5	1.0901	2.1609	3.0468	1.7635		1.7617	2.5261	3.0677	2.6993
H6	1.0890	2.1596	2.9995	1.7697	1.7617		3.0710	2.5075	3.3317
H7	2.1657	1.0887	2.4038	2.5021	2.5261	3.0710		1.7520	2.6515
H8	2.1584	1.0898	2.3368	2.5061	3.0677	2.5075	1.7520		3.2804
H9	2.9621	2.3910	1.3434	3.9533	2.6993	3.3317	2.6515	3.2804

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.164	C1	C2	H7	111.548
C1	C2	H8	110.890	C2	C1	H4	110.421
C2	C1	H5	111.073	C2	C1	H6	111.033
C2	S3	H9	96.975	S3	C2	H7	108.757
S3	C2	H8	103.923	H4	C1	H5	107.838
H4	C1	H6	108.473	H5	C1	H6	107.887
H7	C2	H8	107.071

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-1.038
2	C	0.276
3	S	-0.994
4	H	0.219
5	H	0.172
6	H	0.397
7	H	0.302
8	H	0.409
9	H	0.257

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

	x	y	z	Total
	1.569	0.166	0.669	1.714
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.097	1.278	-0.641
y	1.278	-27.179	-1.673
z	-0.641	-1.673	-26.903

Traceless
	x	y	z
x	-2.056	1.278	-0.641
y	1.278	0.821	-1.673
z	-0.641	-1.673	1.235

Polar
3z²-r²	2.470
x²-y²	-1.918
xy	1.278
xz	-0.641
yz	-1.673

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

	x	y	z
x	8.580	0.203	-0.078
y	0.203	6.895	0.029
z	-0.078	0.029	6.467

<r²> (average value of r²) Å²

<r²>	83.656
(<r²>)^1/2	9.146

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: mPW1PW91/daug-cc-pVTZ

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: mPW1PW91/daug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)