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 B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-478.012890
Energy at 298.15K
HF Energy	-478.012890
Nuclear repulsion energy	106.683346

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	2992	26.34
2	A'	3075	2946	23.81
3	A'	3056	2927	20.50
4	A'	2675	2563	27.08
5	A'	1535	1471	1.90
6	A'	1520	1456	3.43
7	A'	1443	1382	2.97
8	A'	1325	1269	48.14
9	A'	1125	1078	2.14
10	A'	1002	959	3.73
11	A'	869	832	2.49
12	A'	664	637	1.99
13	A'	303	290	2.74
14	A"	3139	3007	35.46
15	A"	3115	2985	0.02
16	A"	1524	1460	7.37
17	A"	1286	1232	0.57
18	A"	1061	1017	0.38
19	A"	801	767	4.27
20	A"	259	248	1.51
21	A"	185	177	19.88

Unscaled Zero Point Vibrational Energy (zpe) 16541.8 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 15847.0 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 B3LYPultrafine/6-31G*

A	B	C
0.95212	0.17862	0.15944

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.522	0.706	0.000
C2	0.000	0.836	0.000
S3	-0.759	-0.850	0.000
H4	1.982	1.701	0.000
H5	1.875	0.170	0.887
H6	1.875	0.170	-0.887
H7	-0.338	1.378	0.888
H8	-0.338	1.378	-0.888
H9	-2.049	-0.450	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5274	2.7609	1.0958	1.0952	1.0952	2.1680	2.1680	3.7534
C2	1.5274		1.8485	2.1624	2.1786	2.1786	1.0939	1.0939	2.4189
S3	2.7609	1.8485		3.7439	2.9602	2.9602	2.4349	2.4349	1.3509
H4	1.0958	2.1624	3.7439		1.7728	1.7728	2.5051	2.5051	4.5687
H5	1.0952	2.1786	2.9602	1.7728		1.7741	2.5219	3.0837	4.0704
H6	1.0952	2.1786	2.9602	1.7728	1.7741		3.0837	2.5219	4.0704
H7	2.1680	1.0939	2.4349	2.5051	2.5219	3.0837		1.7752	2.6563
H8	2.1680	1.0939	2.4349	2.5051	3.0837	2.5219	1.7752		2.6563
H9	3.7534	2.4189	1.3509	4.5687	4.0704	4.0704	2.6563	2.6563

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.368	C1	C2	H7	110.504
C1	C2	H8	110.504	C2	C1	H4	109.954
C2	C1	H5	111.272	C2	C1	H6	111.272
C2	S3	H9	97.007	S3	C2	H7	108.979
S3	C2	H8	108.979	H4	C1	H5	108.022
H4	C1	H6	108.022	H5	C1	H6	108.176
H7	C2	H8	108.472

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.452
2	C	-0.389
3	S	-0.088
4	H	0.156
5	H	0.167
6	H	0.167
7	H	0.175
8	H	0.175
9	H	0.089

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

	x	y	z	Total
	-0.037	1.801	0.000	1.801
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.518	-0.207	0.000
y	-0.207	-28.211	0.000
z	0.000	0.000	-28.842

Traceless
	x	y	z
x	4.008	-0.207	0.000
y	-0.207	-1.531	0.000
z	0.000	0.000	-2.477

Polar
3z²-r²	-4.954
x²-y²	3.693
xy	-0.207
xz	0.000
yz	0.000

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

	x	y	z
x	6.257	0.833	0.000
y	0.833	5.909	0.000
z	0.000	0.000	4.464

<r²> (average value of r²) Å²

<r²>	84.317
(<r²>)^1/2	9.182

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-478.013764
Energy at 298.15K	-478.020056
HF Energy	-478.013764
Nuclear repulsion energy	106.422895

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3009	31.96
2	A	3119	2988	10.06
3	A	3108	2977	24.40
4	A	3076	2947	15.10
5	A	3047	2919	26.63
6	A	2669	2557	24.45
7	A	1529	1465	2.50
8	A	1521	1457	8.26
9	A	1508	1445	1.26
10	A	1440	1380	2.17
11	A	1330	1274	25.68
12	A	1297	1242	3.78
13	A	1138	1090	12.20
14	A	1078	1033	0.20
15	A	992	951	6.99
16	A	882	845	8.73
17	A	745	714	1.89
18	A	651	623	4.74
19	A	328	314	2.04
20	A	262	251	1.79
21	A	213	204	19.70

Unscaled Zero Point Vibrational Energy (zpe) 16536.7 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 15842.1 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 B3LYPultrafine/6-31G*

A	B	C
0.96106	0.17254	0.15840

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.651	-0.352	-0.054
C2	0.505	0.645	0.092
S3	-1.175	-0.099	-0.080
H4	2.616	0.166	0.014
H5	1.622	-1.109	0.738
H6	1.603	-0.870	-1.017
H7	0.560	1.179	1.045
H8	0.543	1.399	-0.701
H9	-1.081	-0.943	0.972

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5264	2.8371	1.0974	1.0959	1.0943	2.1779	2.1710	2.9776
C2	1.5264		1.8449	2.1661	2.1778	2.1751	1.0942	1.0948	2.4106
S3	2.8371	1.8449		3.8010	3.0838	3.0314	2.4308	2.3620	1.3515
H4	1.0974	2.1661	3.8010		1.7715	1.7783	2.5128	2.5158	3.9768
H5	1.0959	2.1778	3.0838	1.7715		1.7714	2.5410	3.0864	2.7183
H6	1.0943	2.1751	3.0314	1.7783	1.7714		3.0884	2.5238	3.3418
H7	2.1779	1.0942	2.4308	2.5128	2.5410	3.0884		1.7607	2.6835
H8	2.1710	1.0948	2.3620	2.5158	3.0864	2.5238	1.7607		3.3044
H9	2.9776	2.4106	1.3515	3.9768	2.7183	3.3418	2.6835	3.3044

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.280	C1	C2	H7	111.342
C1	C2	H8	110.760	C2	C1	H4	110.217
C2	C1	H5	111.238	C2	C1	H6	111.117
C2	S3	H9	96.689	S3	C2	H7	108.904
S3	C2	H8	103.993	H4	C1	H5	107.736
H4	C1	H6	108.458	H5	C1	H6	107.955
H7	C2	H8	107.091

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.431
2	C	-0.402
3	S	-0.085
4	H	0.151
5	H	0.150
6	H	0.168
7	H	0.178
8	H	0.180
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
	1.640	0.070	0.803	1.828
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.069	1.376	-0.848
y	1.376	-26.891	-1.694
z	-0.848	-1.694	-26.883

Traceless
	x	y	z
x	-2.182	1.376	-0.848
y	1.376	1.085	-1.694
z	-0.848	-1.694	1.097

Polar
3z²-r²	2.195
x²-y²	-2.178
xy	1.376
xz	-0.848
yz	-1.694

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

	x	y	z
x	6.755	0.464	0.027
y	0.464	5.091	-0.339
z	0.027	-0.339	4.899

<r²> (average value of r²) Å²

<r²>	84.956
(<r²>)^1/2	9.217

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B3LYPultrafine/6-31G*

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: B3LYPultrafine/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)