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 LSDA/6-31+G**

	hartrees
Energy at 0K	-476.528982
Energy at 298.15K	-476.535165
HF Energy	-476.528982
Nuclear repulsion energy	107.733536

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 LSDA/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3074	3028	10.95
2	A'	3000	2955	20.90
3	A'	2984	2940	15.05
4	A'	2623	2584	9.17
5	A'	1439	1417	7.06
6	A'	1424	1403	3.05
7	A'	1355	1335	16.39
8	A'	1249	1231	36.48
9	A'	1099	1082	2.39
10	A'	992	977	5.52
11	A'	832	819	1.86
12	A'	687	677	0.43
13	A'	294	290	3.05
14	A"	3076	3030	13.76
15	A"	3050	3004	0.22
16	A"	1428	1406	16.58
17	A"	1216	1197	1.39
18	A"	1007	992	0.41
19	A"	769	758	5.93
20	A"	265	261	1.16
21	A"	172	170	22.22

Unscaled Zero Point Vibrational Energy (zpe) 16017.6 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 15777.3 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 LSDA/6-31+G**

A	B	C
0.94726	0.18544	0.16484

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

Geometric Data calculated at LSDA/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.500	0.672	0.000
C2	0.000	0.831	0.000
S3	-0.748	-0.829	0.000
H4	1.995	1.657	0.000
H5	1.843	0.120	0.892
H6	1.843	0.120	-0.892
H7	-0.331	1.385	0.895
H8	-0.331	1.385	-0.895
H9	-2.047	-0.430	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5080	2.7025	1.1029	1.1035	1.1035	2.1584	2.1584	3.7139
C2	1.5080		1.8207	2.1591	2.1672	2.1672	1.1031	1.1031	2.4043
S3	2.7025	1.8207		3.7019	2.8998	2.8998	2.4240	2.4240	1.3590
H4	1.1029	2.1591	3.7019		1.7836	1.7836	2.5065	2.5065	4.5490
H5	1.1035	2.1672	2.8998	1.7836		1.7839	2.5147	3.0848	4.0287
H6	1.1035	2.1672	2.8998	1.7836	1.7839		3.0848	2.5147	4.0287
H7	2.1584	1.1031	2.4240	2.5065	2.5147	3.0848		1.7898	2.6534
H8	2.1584	1.1031	2.4240	2.5065	3.0848	2.5147	1.7898		2.6534
H9	3.7139	2.4043	1.3590	4.5490	4.0287	4.0287	2.6534	2.6534

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.196	C1	C2	H7	110.552
C1	C2	H8	110.552	C2	C1	H4	110.620
C2	C1	H5	111.234	C2	C1	H6	111.234
C2	S3	H9	97.185	S3	C2	H7	109.549
S3	C2	H8	109.549	H4	C1	H5	107.875
H4	C1	H6	107.875	H5	C1	H6	107.857
H7	C2	H8	108.431

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.578
2	C	-0.507
3	S	-0.052
4	H	0.197
5	H	0.205
6	H	0.205
7	H	0.220
8	H	0.220
9	H	0.091

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

	x	y	z	Total
	-0.108	1.830	0.000	1.833
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.889	-0.200	0.000
y	-0.200	-28.759	0.000
z	0.000	0.000	-29.510

Traceless
	x	y	z
x	4.245	-0.200	0.000
y	-0.200	-1.559	0.000
z	0.000	0.000	-2.686

Polar
3z²-r²	-5.372
x²-y²	3.869
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	7.105	0.847	0.000
y	0.847	6.853	0.000
z	0.000	0.000	5.987

<r²> (average value of r²) Å²

<r²>	82.771
(<r²>)^1/2	9.098

Conformer 2 (C1)

Jump to S1C1

Energy calculated at LSDA/6-31+G**

	hartrees
Energy at 0K	-476.530382
Energy at 298.15K	-476.536679
HF Energy	-476.530382
Nuclear repulsion energy	107.437821

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 LSDA/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3080	3034	12.55
2	A	3061	3015	13.10
3	A	3049	3003	6.86
4	A	3003	2958	13.16
5	A	2976	2931	20.72
6	A	2619	2579	7.81
7	A	1432	1410	6.30
8	A	1424	1403	18.00
9	A	1415	1393	3.15
10	A	1350	1330	13.67
11	A	1254	1236	15.49
12	A	1225	1207	4.88
13	A	1093	1076	6.34
14	A	1053	1038	5.02
15	A	974	960	7.97
16	A	843	830	10.79
17	A	725	714	3.51
18	A	666	656	2.91
19	A	326	321	3.91
20	A	273	269	0.94
21	A	231	228	22.01

Unscaled Zero Point Vibrational Energy (zpe) 16035.7 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 15795.1 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 LSDA/6-31+G**

A	B	C
0.95998	0.17853	0.16335

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

Geometric Data calculated at LSDA/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.619	-0.348	-0.057
C2	0.495	0.643	0.093
S3	-1.156	-0.097	-0.077
H4	2.600	0.156	-0.002
H5	1.590	-1.107	0.744
H6	1.552	-0.879	-1.021
H7	0.557	1.185	1.052
H8	0.531	1.405	-0.704
H9	-1.019	-0.982	0.946

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5063	2.7864	1.1047	1.1040	1.1025	2.1702	2.1625	2.8921
C2	1.5063		1.8168	2.1633	2.1652	2.1625	1.1035	1.1038	2.3787
S3	2.7864	1.8168		3.7655	3.0396	2.9727	2.4195	2.3442	1.3602
H4	1.1047	2.1633	3.7655		1.7817	1.7909	2.5192	2.5165	3.9106
H5	1.1040	2.1652	3.0396	1.7817		1.7802	2.5337	3.0875	2.6198
H6	1.1025	2.1625	2.9727	1.7909	1.7802		3.0904	2.5220	3.2384
H7	2.1702	1.1035	2.4195	2.5192	2.5337	3.0904		1.7703	2.6822
H8	2.1625	1.1038	2.3442	2.5165	3.0875	2.5220	1.7703		3.2902
H9	2.8921	2.3787	1.3602	3.9106	2.6198	3.2384	2.6822	3.2902

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.637	C1	C2	H7	111.589
C1	C2	H8	110.951	C2	C1	H4	110.954
C2	C1	H5	111.149	C2	C1	H6	111.026
C2	S3	H9	95.897	S3	C2	H7	109.460
S3	C2	H8	104.084	H4	C1	H5	107.538
H4	C1	H6	108.462	H5	C1	H6	107.564
H7	C2	H8	106.645

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.660
2	C	-0.408
3	S	-0.053
4	H	0.191
5	H	0.191
6	H	0.208
7	H	0.224
8	H	0.221
9	H	0.086

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

	x	y	z	Total
	1.667	0.065	0.788	1.845
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.693	1.420	-0.731
y	1.420	-27.346	-1.866
z	-0.731	-1.866	-27.514

Traceless
	x	y	z
x	-2.263	1.420	-0.731
y	1.420	1.257	-1.866
z	-0.731	-1.866	1.006

Polar
3z²-r²	2.012
x²-y²	-2.347
xy	1.420
xz	-0.731
yz	-1.866

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

	x	y	z
x	7.974	0.234	-0.064
y	0.234	6.410	0.026
z	-0.064	0.026	5.960

<r²> (average value of r²) Å²

<r²>	83.496
(<r²>)^1/2	9.138

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: LSDA/6-31+G**

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: LSDA/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)