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 B3LYP/3-21G

	hartrees
Energy at 0K	-475.620392
Energy at 298.15K	-475.626516
HF Energy	-475.620392
Nuclear repulsion energy	104.965785

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	3013	23.19
2	A'	3102	2993	7.63
3	A'	3059	2951	14.73
4	A'	2459	2373	40.95
5	A'	1570	1515	4.89
6	A'	1539	1485	4.54
7	A'	1469	1417	8.99
8	A'	1322	1276	44.71
9	A'	1119	1080	2.60
10	A'	992	957	8.23
11	A'	833	803	4.57
12	A'	614	592	4.15
13	A'	305	294	4.59
14	A"	3169	3058	19.31
15	A"	3129	3019	5.78
16	A"	1561	1506	9.52
17	A"	1310	1264	0.95
18	A"	1062	1025	0.09
19	A"	810	781	6.76
20	A"	249	240	0.46
21	A"	128	123	27.88

Unscaled Zero Point Vibrational Energy (zpe) 16460.8 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 15883.1 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 B3LYP/3-21G

A	B	C
0.91786	0.17261	0.15379

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.527	0.742	0.000
C2	0.000	0.880	0.000
S3	-0.756	-0.885	0.000
H4	1.988	1.736	0.000
H5	1.866	0.201	0.889
H6	1.866	0.201	-0.889
H7	-0.354	1.394	0.895
H8	-0.354	1.394	-0.895
H9	-2.075	-0.491	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5328	2.8030	1.0960	1.0943	1.0943	2.1824	2.1824	3.8067
C2	1.5328		1.9205	2.1644	2.1755	2.1755	1.0909	1.0909	2.4872
S3	2.8030	1.9205		3.7947	2.9740	2.9740	2.4813	2.4813	1.3765
H4	1.0960	2.1644	3.7947		1.7775	1.7775	2.5305	2.5305	4.6334
H5	1.0943	2.1755	2.9740	1.7775		1.7780	2.5200	3.0874	4.0987
H6	1.0943	2.1755	2.9740	1.7775	1.7780		3.0874	2.5200	4.0987
H7	2.1824	1.0909	2.4813	2.5305	2.5200	3.0874		1.7897	2.7049
H8	2.1824	1.0909	2.4813	2.5305	3.0874	2.5200	1.7897		2.7049
H9	3.8067	2.4872	1.3765	4.6334	4.0987	4.0987	2.7049	2.7049

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	107.995	C1	C2	H7	111.454
C1	C2	H8	111.454	C2	C1	H4	109.724
C2	C1	H5	110.698	C2	C1	H6	110.698
C2	S3	H9	96.551	S3	C2	H7	107.767
S3	C2	H8	107.767	H4	C1	H5	108.499
H4	C1	H6	108.499	H5	C1	H6	108.662
H7	C2	H8	110.234

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.560
2	C	-0.599
3	S	0.001
4	H	0.204
5	H	0.212
6	H	0.212
7	H	0.231
8	H	0.231
9	H	0.069

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

	x	y	z	Total
	-0.088	2.054	0.000	2.056
CHELPG
AIM
ESP	-0.066	2.059	0.000	2.060

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.572	-0.139	0.000
y	-0.139	-28.915	0.000
z	0.000	0.000	-29.027

Traceless
	x	y	z
x	4.399	-0.139	0.000
y	-0.139	-2.115	0.000
z	0.000	0.000	-2.284

Polar
3z²-r²	-4.568
x²-y²	4.343
xy	-0.139
xz	0.000
yz	0.000

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

	x	y	z
x	6.200	0.933	0.000
y	0.933	5.791	0.000
z	0.000	0.000	3.735

<r²> (average value of r²) Å²

<r²>	86.667
(<r²>)^1/2	9.310

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-475.621491
Energy at 298.15K	-475.627777
HF Energy	-475.621491
Nuclear repulsion energy	104.830748

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3057	14.13
2	A	3132	3022	8.45
3	A	3114	3005	27.33
4	A	3101	2992	2.92
5	A	3049	2942	19.02
6	A	2461	2375	37.36
7	A	1566	1511	4.05
8	A	1559	1505	12.03
9	A	1536	1482	4.71
10	A	1468	1417	6.85
11	A	1327	1280	14.86
12	A	1313	1267	10.78
13	A	1132	1093	11.56
14	A	1082	1044	0.96
15	A	982	948	10.11
16	A	882	851	14.35
17	A	746	720	2.53
18	A	607	585	8.77
19	A	325	314	1.36
20	A	263	254	2.41
21	A	211	203	27.69

Unscaled Zero Point Vibrational Energy (zpe) 16511.2 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 15931.6 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 B3LYP/3-21G

A	B	C
0.92017	0.16782	0.15367

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.659	-0.374	-0.055
C2	0.550	0.671	0.092
S3	-1.197	-0.098	-0.081
H4	2.641	0.111	0.000
H5	1.602	-1.120	0.745
H6	1.574	-0.890	-1.016
H7	0.592	1.190	1.051
H8	0.583	1.408	-0.713
H9	-1.094	-0.924	1.014

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5310	2.8689	1.0973	1.0953	1.0934	2.1922	2.1830	3.0044
C2	1.5310		1.9158	2.1674	2.1773	2.1708	1.0911	1.0915	2.4696
S3	2.8689	1.9158		3.8446	3.0917	3.0293	2.4780	2.4151	1.3762
H4	1.0973	2.1674	3.8446		1.7750	1.7815	2.5426	2.5353	4.0071
H5	1.0953	2.1773	3.0917	1.7750		1.7756	2.5391	3.0908	2.7166
H6	1.0934	2.1708	3.0293	1.7815	1.7756		3.0917	2.5210	3.3527
H7	2.1922	1.0911	2.4780	2.5426	2.5391	3.0917		1.7767	2.7052
H8	2.1830	1.0915	2.4151	2.5353	3.0908	2.5210	1.7767		3.3520
H9	3.0044	2.4696	1.3762	4.0071	2.7166	3.3527	2.7052	3.3520

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	112.195	C1	C2	H7	112.369
C1	C2	H8	111.598	C2	C1	H4	110.003
C2	C1	H5	110.911	C2	C1	H6	110.507
C2	S3	H9	95.822	S3	C2	H7	107.823
S3	C2	H8	103.425	H4	C1	H5	108.097
H4	C1	H6	108.817	H5	C1	H6	108.436
H7	C2	H8	108.979

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.551
2	C	-0.608
3	S	0.006
4	H	0.200
5	H	0.195
6	H	0.215
7	H	0.232
8	H	0.240
9	H	0.071

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

	x	y	z	Total
	1.909	0.023	0.974	2.143
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.613	1.349	-1.164
y	1.349	-27.205	-1.574
z	-1.164	-1.574	-27.160

Traceless
	x	y	z
x	-2.431	1.349	-1.164
y	1.349	1.182	-1.574
z	-1.164	-1.574	1.249

Polar
3z²-r²	2.499
x²-y²	-2.409
xy	1.349
xz	-1.164
yz	-1.574

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

	x	y	z
x	6.541	0.661	0.099
y	0.661	4.632	-0.601
z	0.099	-0.601	4.578

<r²> (average value of r²) Å²

<r²>	87.032
(<r²>)^1/2	9.329

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B3LYP/3-21G

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: B3LYP/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)