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 BLYP/3-21G

	hartrees
Energy at 0K	-475.534106
Energy at 298.15K	-475.540123
HF Energy	-475.534106
Nuclear repulsion energy	103.926044

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3041	3024	26.78
2	A'	3020	3003	8.00
3	A'	2981	2964	16.33
4	A'	2371	2358	47.02
5	A'	1535	1526	4.08
6	A'	1502	1494	3.25
7	A'	1429	1421	6.76
8	A'	1278	1271	48.45
9	A'	1084	1078	1.82
10	A'	958	953	8.74
11	A'	802	798	3.62
12	A'	581	577	4.45
13	A'	292	291	4.55
14	A"	3087	3070	25.48
15	A"	3048	3032	5.60
16	A"	1525	1516	8.14
17	A"	1273	1266	0.96
18	A"	1027	1021	0.05
19	A"	787	783	6.55
20	A"	242	241	0.39
21	A"	117	116	24.85

Unscaled Zero Point Vibrational Energy (zpe) 15988.9 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 15901.0 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 BLYP/3-21G

A	B	C
0.90269	0.16878	0.15045

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.537	0.758	0.000
C2	0.000	0.892	0.000
S3	-0.761	-0.901	0.000
H4	1.996	1.762	0.000
H5	1.881	0.217	0.895
H6	1.881	0.217	-0.895
H7	-0.361	1.404	0.902
H8	-0.361	1.404	-0.902
H9	-2.090	-0.494	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5432	2.8344	1.1037	1.1014	1.1014	2.1988	2.1988	3.8374
C2	1.5432		1.9471	2.1779	2.1900	2.1900	1.0981	1.0981	2.5075
S3	2.8344	1.9471		3.8330	3.0050	3.0050	2.5065	2.5065	1.3898
H4	1.1037	2.1779	3.8330		1.7896	1.7896	2.5495	2.5495	4.6677
H5	1.1014	2.1900	3.0050	1.7896		1.7905	2.5372	3.1092	4.1323
H6	1.1014	2.1900	3.0050	1.7896	1.7905		3.1092	2.5372	4.1323
H7	2.1988	1.0981	2.5065	2.5495	2.5372	3.1092		1.8037	2.7208
H8	2.1988	1.0981	2.5065	2.5495	3.1092	2.5372	1.8037		2.7208
H9	3.8374	2.5075	1.3898	4.6677	4.1323	4.1323	2.7208	2.7208

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.044	C1	C2	H7	111.590
C1	C2	H8	111.590	C2	C1	H4	109.613
C2	C1	H5	110.699	C2	C1	H6	110.699
C2	S3	H9	95.993	S3	C2	H7	107.496
S3	C2	H8	107.496	H4	C1	H5	108.508
H4	C1	H6	108.508	H5	C1	H6	108.754
H7	C2	H8	110.420

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.524
2	C	-0.550
3	S	-0.012
4	H	0.190
5	H	0.200
6	H	0.200
7	H	0.216
8	H	0.216
9	H	0.065

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

	x	y	z	Total
	-0.049	2.023	0.000	2.024
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.619	-0.138	0.000
y	-0.138	-28.829	0.000
z	0.000	0.000	-29.063

Traceless
	x	y	z
x	4.327	-0.138	0.000
y	-0.138	-1.988	0.000
z	0.000	0.000	-2.339

Polar
3z²-r²	-4.679
x²-y²	4.210
xy	-0.138
xz	0.000
yz	0.000

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

	x	y	z
x	6.351	0.971	0.000
y	0.971	5.934	0.000
z	0.000	0.000	3.786

<r²> (average value of r²) Å²

<r²>	88.125
(<r²>)^1/2	9.387

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-475.535280
Energy at 298.15K	-475.541462
HF Energy	-475.535280
Nuclear repulsion energy	103.813823

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3086	3069	19.39
2	A	3052	3036	8.60
3	A	3032	3016	31.14
4	A	3019	3003	3.05
5	A	2969	2953	22.22
6	A	2367	2354	43.38
7	A	1531	1523	3.35
8	A	1523	1514	10.38
9	A	1500	1492	3.02
10	A	1429	1421	4.84
11	A	1286	1279	11.58
12	A	1273	1266	16.99
13	A	1097	1091	10.80
14	A	1047	1041	0.63
15	A	945	940	10.82
16	A	855	850	12.49
17	A	724	720	2.29
18	A	573	570	9.01
19	A	312	311	1.48
20	A	257	255	1.81
21	A	199	198	25.34

Unscaled Zero Point Vibrational Energy (zpe) 16037.0 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 15948.8 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 BLYP/3-21G

A	B	C
0.90546	0.16420	0.15045

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

Geometric Data calculated at BLYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.675	-0.378	-0.056
C2	0.560	0.677	0.092
S3	-1.211	-0.098	-0.082
H4	2.665	0.111	-0.002
H5	1.618	-1.127	0.751
H6	1.588	-0.898	-1.022
H7	0.601	1.199	1.058
H8	0.588	1.417	-0.720
H9	-1.099	-0.925	1.029

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5419	2.8997	1.1052	1.1025	1.1005	2.2097	2.2004	3.0286
C2	1.5419		1.9414	2.1810	2.1925	2.1859	1.0985	1.0988	2.4894
S3	2.8997	1.9414		3.8820	3.1234	3.0589	2.5030	2.4371	1.3895
H4	1.1052	2.1810	3.8820		1.7874	1.7939	2.5626	2.5554	4.0375
H5	1.1025	2.1925	3.1234	1.7874		1.7880	2.5576	3.1134	2.7388
H6	1.1005	2.1859	3.0589	1.7939	1.7880		3.1143	2.5393	3.3806
H7	2.2097	1.0985	2.5030	2.5626	2.5576	3.1143		1.7907	2.7206
H8	2.2004	1.0988	2.4371	2.5554	3.1134	2.5393	1.7907		3.3747
H9	3.0286	2.4894	1.3895	4.0375	2.7388	3.3806	2.7206	3.3747

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	112.542
C1	C2	H8	111.778	C2	C1	H4	109.865
C2	C1	H5	110.920	C2	C1	H6	110.518
C2	S3	H9	95.290	S3	C2	H7	107.598
S3	C2	H8	103.051	H4	C1	H5	108.125
H4	C1	H6	108.842	H5	C1	H6	108.506
H7	C2	H8	109.174

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.516
2	C	-0.559
3	S	-0.007
4	H	0.187
5	H	0.184
6	H	0.202
7	H	0.217
8	H	0.224
9	H	0.067

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

	x	y	z	Total
	1.881	0.034	0.939	2.102
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.512	1.307	-1.099
y	1.307	-27.255	-1.564
z	-1.099	-1.564	-27.158

Traceless
	x	y	z
x	-2.305	1.307	-1.099
y	1.307	1.080	-1.564
z	-1.099	-1.564	1.225

Polar
3z²-r²	2.450
x²-y²	-2.257
xy	1.307
xz	-1.099
yz	-1.564

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

	x	y	z
x	6.778	0.647	0.109
y	0.647	4.695	-0.604
z	0.109	-0.604	4.658

<r²> (average value of r²) Å²

<r²>	88.443
(<r²>)^1/2	9.404

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: BLYP/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: BLYP/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)