CCCBDB calculation results Page

using model chemistry: B97D3/6-31G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

¹A^'

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-477.960745
Energy at 298.15K	-477.966917
HF Energy	-477.960745
Nuclear repulsion energy	106.490257

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3073	3013	29.65
2	A'	3013	2954	30.10
3	A'	2999	2940	24.98
4	A'	2634	2582	33.10
5	A'	1508	1478	1.82
6	A'	1490	1461	3.16
7	A'	1414	1386	2.81
8	A'	1297	1272	49.06
9	A'	1105	1083	1.73
10	A'	983	964	4.29
11	A'	852	835	2.04
12	A'	646	633	2.11
13	A'	300	294	2.83
14	A"	3086	3025	41.84
15	A"	3058	2998	1.77
16	A"	1497	1468	7.12
17	A"	1262	1238	0.66
18	A"	1042	1022	0.39
19	A"	788	773	4.59
20	A"	257	252	1.00
21	A"	169	166	20.32

Unscaled Zero Point Vibrational Energy (zpe) 16236.2 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 15918.0 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 B97D3/6-31G*

A	B	C
0.94422	0.17837	0.15910

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.524	0.704	0.000
C2	0.000	0.839	0.000
S3	-0.759	-0.851	0.000
H4	1.987	1.702	0.000
H5	1.874	0.164	0.891
H6	1.874	0.164	-0.891
H7	-0.339	1.383	0.892
H8	-0.339	1.383	-0.892
H9	-2.050	-0.441	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5297	2.7625	1.0999	1.0992	1.0992	2.1743	2.1743	3.7530
C2	1.5297		1.8524	2.1667	2.1822	2.1822	1.0987	1.0987	2.4168
S3	2.7625	1.8524		3.7498	2.9597	2.9597	2.4418	2.4418	1.3543
H4	1.0999	2.1667	3.7498		1.7808	1.7808	2.5121	2.5121	4.5709
H5	1.0992	2.1822	2.9597	1.7808		1.7814	2.5272	3.0927	4.0695
H6	1.0992	2.1822	2.9597	1.7808	1.7814		3.0927	2.5272	4.0695
H7	2.1743	1.0987	2.4418	2.5121	2.5272	3.0927		1.7839	2.6552
H8	2.1743	1.0987	2.4418	2.5121	3.0927	2.5272	1.7839		2.6552
H9	3.7530	2.4168	1.3543	4.5709	4.0695	4.0695	2.6552	2.6552

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.160	C1	C2	H7	110.562
C1	C2	H8	110.562	C2	C1	H4	109.884
C2	C1	H5	111.155	C2	C1	H6	111.155
C2	S3	H9	96.588	S3	C2	H7	108.983
S3	C2	H8	108.983	H4	C1	H5	108.146
H4	C1	H6	108.146	H5	C1	H6	108.249
H7	C2	H8	108.555

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.464
2	C	-0.398
3	S	-0.094
4	H	0.161
5	H	0.171
6	H	0.171
7	H	0.180
8	H	0.180
9	H	0.094

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

	x	y	z	Total
	-0.028	1.804	0.000	1.804
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.348	-0.231	0.000
y	-0.231	-28.012	0.000
z	0.000	0.000	-28.660

Traceless
	x	y	z
x	3.987	-0.231	0.000
y	-0.231	-1.508	0.000
z	0.000	0.000	-2.480

Polar
3z²-r²	-4.959
x²-y²	3.663
xy	-0.231
xz	0.000
yz	0.000

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

	x	y	z
x	6.376	0.843	0.000
y	0.843	6.005	0.000
z	0.000	0.000	4.523

<r²> (average value of r²) Å²

<r²>	84.364
(<r²>)^1/2	9.185

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-477.961872
Energy at 298.15K	-477.968137
HF Energy	-477.961872
Nuclear repulsion energy	106.276785

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3089	3029	37.59
2	A	3066	3006	18.18
3	A	3055	2996	21.90
4	A	3017	2958	20.90
5	A	2989	2930	33.19
6	A	2627	2576	29.07
7	A	1502	1473	2.16
8	A	1494	1465	8.23
9	A	1480	1451	1.01
10	A	1410	1382	1.96
11	A	1301	1275	25.36
12	A	1272	1247	4.78
13	A	1118	1096	11.56
14	A	1057	1037	0.20
15	A	971	952	7.60
16	A	871	854	8.11
17	A	738	723	2.24
18	A	631	618	4.97
19	A	326	320	2.34
20	A	268	262	2.14
21	A	215	211	19.05

Unscaled Zero Point Vibrational Energy (zpe) 16248.4 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 15929.9 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 B97D3/6-31G*

A	B	C
0.95132	0.17278	0.15831

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.648	-0.355	-0.056
C2	0.506	0.650	0.092
S3	-1.176	-0.098	-0.078
H4	2.620	0.161	0.013
H5	1.612	-1.113	0.740
H6	1.594	-0.873	-1.022
H7	0.564	1.185	1.050
H8	0.544	1.406	-0.705
H9	-1.051	-0.966	0.955

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5288	2.8357	1.1016	1.1000	1.0982	2.1837	2.1774	2.9465
C2	1.5288		1.8484	2.1714	2.1804	2.1786	1.0988	1.0990	2.4043
S3	2.8357	1.8484		3.8053	3.0775	3.0270	2.4380	2.3694	1.3546
H4	1.1016	2.1714	3.8053		1.7794	1.7867	2.5204	2.5249	3.9536
H5	1.1000	2.1804	3.0775	1.7794		1.7786	2.5445	3.0945	2.6760
H6	1.0982	2.1786	3.0270	1.7867	1.7786		3.0969	2.5293	3.3036
H7	2.1837	1.0988	2.4380	2.5204	2.5445	3.0969		1.7696	2.6908
H8	2.1774	1.0990	2.3694	2.5249	3.0945	2.5293	1.7696		3.3056
H9	2.9465	2.4043	1.3546	3.9536	2.6760	3.3036	2.6908	3.3056

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.878	C1	C2	H7	111.363
C1	C2	H8	110.850	C2	C1	H4	110.224
C2	C1	H5	111.034	C2	C1	H6	110.995
C2	S3	H9	96.068	S3	C2	H7	108.963
S3	C2	H8	104.101	H4	C1	H5	107.844
H4	C1	H6	108.617	H5	C1	H6	108.024
H7	C2	H8	107.251

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	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: B97D3/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)