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 PBEPBEultrafine/TZVP

	hartrees
Energy at 0K	-477.755327
Energy at 298.15K
HF Energy	-477.755327
Nuclear repulsion energy	106.572910

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 PBEPBEultrafine/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3046	3011	20.83
2	A'	2993	2958	23.29
3	A'	2975	2941	19.49
4	A'	2599	2569	8.78
5	A'	1456	1440	3.18
6	A'	1442	1425	2.26
7	A'	1369	1353	7.05
8	A'	1257	1243	38.69
9	A'	1081	1069	1.23
10	A'	975	964	4.57
11	A'	830	821	1.12
12	A'	651	644	1.46
13	A'	292	289	2.78
14	A"	3059	3024	27.40
15	A"	3034	2999	0.09
16	A"	1444	1428	11.22
17	A"	1230	1216	1.14
18	A"	1011	999	0.54
19	A"	771	762	4.18
20	A"	254	251	0.71
21	A"	167	165	19.66

Unscaled Zero Point Vibrational Energy (zpe) 15966.6 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 15784.6 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 PBEPBEultrafine/TZVP

A	B	C
0.94495	0.17899	0.15962

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.518	0.705	0.000
C2	0.000	0.839	0.000
S3	-0.756	-0.851	0.000
H4	1.986	1.700	0.000
H5	1.872	0.165	0.890
H6	1.872	0.165	-0.890
H7	-0.340	1.382	0.893
H8	-0.340	1.382	-0.893
H9	-2.054	-0.443	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5242	2.7556	1.1001	1.0996	1.0996	2.1701	2.1701	3.7526
C2	1.5242		1.8517	2.1644	2.1797	2.1797	1.0986	1.0986	2.4220
S3	2.7556	1.8517		3.7454	2.9549	2.9549	2.4402	2.4402	1.3605
H4	1.1001	2.1644	3.7454		1.7788	1.7788	2.5116	2.5116	4.5737
H5	1.0996	2.1797	2.9549	1.7788		1.7807	2.5246	3.0908	4.0715
H6	1.0996	2.1797	2.9549	1.7788	1.7807		3.0908	2.5246	4.0715
H7	2.1701	1.0986	2.4402	2.5116	2.5246	3.0908		1.7854	2.6583
H8	2.1701	1.0986	2.4402	2.5116	3.0908	2.5246	1.7854		2.6583
H9	3.7526	2.4220	1.3605	4.5737	4.0715	4.0715	2.6583	2.6583

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.038	C1	C2	H7	110.616
C1	C2	H8	110.616	C2	C1	H4	110.072
C2	C1	H5	111.321	C2	C1	H6	111.321
C2	S3	H9	96.684	S3	C2	H7	108.917
S3	C2	H8	108.917	H4	C1	H5	107.929
H4	C1	H6	107.929	H5	C1	H6	108.136
H7	C2	H8	108.700

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.382
2	C	-0.287
3	S	-0.132
4	H	0.133
5	H	0.136
6	H	0.136
7	H	0.153
8	H	0.153
9	H	0.092

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

	x	y	z	Total
	-0.059	1.707	0.000	1.708
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.955	-0.200	0.000
y	-0.200	-28.453	0.000
z	0.000	0.000	-29.185

Traceless
	x	y	z
x	3.864	-0.200	0.000
y	-0.200	-1.382	0.000
z	0.000	0.000	-2.482

Polar
3z²-r²	-4.964
x²-y²	3.498
xy	-0.200
xz	0.000
yz	0.000

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

	x	y	z
x	7.243	0.980	0.000
y	0.980	6.935	0.000
z	0.000	0.000	5.105

<r²> (average value of r²) Å²

<r²>	84.511
(<r²>)^1/2	9.193

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/TZVP

	hartrees
Energy at 0K	-477.756406
Energy at 298.15K	-477.762634
HF Energy	-477.756406
Nuclear repulsion energy	106.302880

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 PBEPBEultrafine/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3061	3026	25.31
2	A	3039	3004	10.53
3	A	3030	2995	18.81
4	A	2996	2962	14.30
5	A	2965	2931	26.59
6	A	2593	2563	8.25
7	A	1450	1433	3.84
8	A	1441	1424	11.24
9	A	1429	1413	1.96
10	A	1365	1350	5.24
11	A	1265	1250	19.81
12	A	1240	1226	4.15
13	A	1086	1074	6.81
14	A	1038	1026	0.51
15	A	962	951	9.59
16	A	846	836	7.28
17	A	719	711	2.43
18	A	636	629	3.74
19	A	319	315	2.25
20	A	257	254	1.86
21	A	206	204	17.47

Unscaled Zero Point Vibrational Energy (zpe) 15971.6 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 15789.5 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 PBEPBEultrafine/TZVP

A	B	C
0.95773	0.17246	0.15846

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.649	-0.352	-0.054
C2	0.507	0.644	0.092
S3	-1.175	-0.099	-0.081
H4	2.621	0.165	0.004
H5	1.624	-1.107	0.745
H6	1.595	-0.878	-1.017
H7	0.559	1.181	1.050
H8	0.540	1.402	-0.704
H9	-1.080	-0.928	0.994

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5229	2.8357	1.1021	1.1000	1.0988	2.1814	2.1742	2.9803
C2	1.5229		1.8471	2.1694	2.1778	2.1755	1.0988	1.0995	2.4094
S3	2.8357	1.8471		3.8059	3.0875	3.0253	2.4337	2.3628	1.3611
H4	1.1021	2.1694	3.8059		1.7779	1.7849	2.5255	2.5220	3.9841
H5	1.1000	2.1778	3.0875	1.7779		1.7770	2.5426	3.0935	2.7217
H6	1.0988	2.1755	3.0253	1.7849	1.7770		3.0962	2.5314	3.3471
H7	2.1814	1.0988	2.4337	2.5255	2.5426	3.0962		1.7681	2.6712
H8	2.1742	1.0995	2.3628	2.5220	3.0935	2.5314	1.7681		3.3073
H9	2.9803	2.4094	1.3611	3.9841	2.7217	3.3471	2.6712	3.3073

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.239	C1	C2	H7	111.594
C1	C2	H8	110.980	C2	C1	H4	110.446
C2	C1	H5	111.234	C2	C1	H6	111.126
C2	S3	H9	96.174	S3	C2	H7	108.735
S3	C2	H8	103.701	H4	C1	H5	107.683
H4	C1	H6	108.388	H5	C1	H6	107.833
H7	C2	H8	107.084

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.350
2	C	-0.304
3	S	-0.121
4	H	0.121
5	H	0.121
6	H	0.137
7	H	0.158
8	H	0.150
9	H	0.087

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

	x	y	z	Total
	1.526	0.086	0.753	1.704
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.335	1.386	-0.762
y	1.386	-27.385	-1.727
z	-0.762	-1.727	-27.115

Traceless
	x	y	z
x	-2.086	1.386	-0.762
y	1.386	0.840	-1.727
z	-0.762	-1.727	1.245

Polar
3z²-r²	2.490
x²-y²	-1.951
xy	1.386
xz	-0.762
yz	-1.727

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

	x	y	z
x	7.981	0.467	0.087
y	0.467	5.924	-0.355
z	0.087	-0.355	5.632

<r²> (average value of r²) Å²

<r²>	85.213
(<r²>)^1/2	9.231

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)