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 B2PLYP/6-31G**

	hartrees
Energy at 0K	-477.756535
Energy at 298.15K
HF Energy	-477.617468
Nuclear repulsion energy	107.197448

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 B2PLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3171	22.67
2	A'	3111	3111	23.67
3	A'	3091	3091	18.82
4	A'	2741	2741	16.26
5	A'	1543	1543	1.58
6	A'	1529	1529	3.47
7	A'	1451	1451	2.77
8	A'	1340	1340	44.10
9	A'	1137	1137	2.27
10	A'	1015	1015	2.82
11	A'	881	881	2.80
12	A'	687	687	1.43
13	A'	308	308	2.58
14	A"	3182	3182	31.56
15	A"	3160	3160	0.31
16	A"	1532	1532	6.77
17	A"	1298	1298	0.49
18	A"	1075	1075	0.37
19	A"	806	806	3.50
20	A"	264	264	0.96
21	A"	169	169	20.62

Unscaled Zero Point Vibrational Energy (zpe) 16745.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16745.5 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 B2PLYP/6-31G**

A	B	C
0.95855	0.18052	0.16107

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

Geometric Data calculated at B2PLYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.518	0.697	0.000
C2	0.000	0.831	0.000
S3	-0.757	-0.842	0.000
H4	1.980	1.686	0.000
H5	1.866	0.160	0.884
H6	1.866	0.160	-0.884
H7	-0.333	1.374	0.885
H8	-0.333	1.374	-0.885
H9	-2.037	-0.442	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5243	2.7472	1.0914	1.0910	1.0910	2.1609	2.1609	3.7333
C2	1.5243		1.8370	2.1566	2.1708	2.1708	1.0903	1.0903	2.4023
S3	2.7472	1.8370		3.7262	2.9437	2.9437	2.4242	2.4242	1.3407
H4	1.0914	2.1566	3.7262		1.7671	1.7671	2.4962	2.4962	4.5459
H5	1.0910	2.1708	2.9437	1.7671		1.7679	2.5118	3.0721	4.0464
H6	1.0910	2.1708	2.9437	1.7671	1.7679		3.0721	2.5118	4.0464
H7	2.1609	1.0903	2.4242	2.4962	2.5118	3.0721		1.7695	2.6432
H8	2.1609	1.0903	2.4242	2.4962	3.0721	2.5118	1.7695		2.6432
H9	3.7333	2.4023	1.3407	4.5459	4.0464	4.0464	2.6432	2.6432

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.285	C1	C2	H7	110.382
C1	C2	H8	110.382	C2	C1	H4	109.973
C2	C1	H5	111.129	C2	C1	H6	111.129
C2	S3	H9	96.988	S3	C2	H7	109.141
S3	C2	H8	109.141	H4	C1	H5	108.133
H4	C1	H6	108.133	H5	C1	H6	108.237
H7	C2	H8	108.482

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.335
2	C	-0.326
3	S	-0.040
4	H	0.118
5	H	0.128
6	H	0.128
7	H	0.138
8	H	0.138
9	H	0.052

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

	x	y	z	Total
	-0.049	1.752	0.000	1.753
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.674	-0.204	0.000
y	-0.204	-28.344	0.000
z	0.000	0.000	-28.950

Traceless
	x	y	z
x	3.973	-0.204	0.000
y	-0.204	-1.532	0.000
z	0.000	0.000	-2.441

Polar
3z²-r²	-4.881
x²-y²	3.670
xy	-0.204
xz	0.000
yz	0.000

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

	x	y	z
x	6.204	0.805	0.000
y	0.805	5.874	0.000
z	0.000	0.000	4.484

<r²> (average value of r²) Å²

<r²>	83.732
(<r²>)^1/2	9.151

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/6-31G**

	hartrees
Energy at 0K	-477.757452
Energy at 298.15K	-477.763827
HF Energy	-477.618210
Nuclear repulsion energy	106.950038

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 B2PLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3184	28.46
2	A	3164	3164	12.27
3	A	3154	3154	18.00
4	A	3113	3113	16.22
5	A	3083	3083	23.36
6	A	2740	2740	15.04
7	A	1538	1538	2.06
8	A	1530	1530	7.69
9	A	1516	1516	1.23
10	A	1448	1448	2.04
11	A	1345	1345	23.78
12	A	1309	1309	3.27
13	A	1151	1151	11.96
14	A	1091	1091	0.20
15	A	1007	1007	5.92
16	A	893	893	8.69
17	A	753	753	1.67
18	A	673	673	3.85
19	A	334	334	2.49
20	A	273	273	2.66
21	A	231	231	17.96

Unscaled Zero Point Vibrational Energy (zpe) 16763.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16763.8 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 B2PLYP/6-31G**

A	B	C
0.96605	0.17460	0.16011

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

Geometric Data calculated at B2PLYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.642	-0.352	-0.054
C2	0.500	0.645	0.091
S3	-1.168	-0.099	-0.079
H4	2.604	0.163	0.017
H5	1.607	-1.106	0.734
H6	1.593	-0.865	-1.014
H7	0.557	1.177	1.041
H8	0.541	1.396	-0.701
H9	-1.064	-0.941	0.960

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5230	2.8215	1.0929	1.0918	1.0902	2.1706	2.1641	2.9498
C2	1.5230		1.8339	2.1603	2.1699	2.1673	1.0906	1.0912	2.3913
S3	2.8215	1.8339		3.7822	3.0622	3.0143	2.4201	2.3538	1.3413
H4	1.0929	2.1603	3.7822		1.7657	1.7724	2.5033	2.5084	3.9451
H5	1.0918	2.1699	3.0622	1.7657		1.7653	2.5315	3.0748	2.6862
H6	1.0902	2.1673	3.0143	1.7724	1.7653		3.0768	2.5132	3.3117
H7	2.1706	1.0906	2.4201	2.5033	2.5315	3.0768		1.7553	2.6684
H8	2.1641	1.0912	2.3538	2.5084	3.0748	2.5132	1.7553		3.2855
H9	2.9498	2.3913	1.3413	3.9451	2.6862	3.3117	2.6684	3.2855

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.071	C1	C2	H7	111.226
C1	C2	H8	110.669	C2	C1	H4	110.257
C2	C1	H5	111.093	C2	C1	H6	110.980
C2	S3	H9	96.491	S3	C2	H7	109.036
S3	C2	H8	104.272	H4	C1	H5	107.843
H4	C1	H6	108.559	H5	C1	H6	108.002
H7	C2	H8	107.136

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.315
2	C	-0.337
3	S	-0.039
4	H	0.113
5	H	0.112
6	H	0.129
7	H	0.140
8	H	0.143
9	H	0.054

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

	x	y	z	Total
	1.603	0.057	0.785	1.785
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.197	1.351	-0.818
y	1.351	-27.007	-1.683
z	-0.818	-1.683	-27.033

Traceless
	x	y	z
x	-2.177	1.351	-0.818
y	1.351	1.108	-1.683
z	-0.818	-1.683	1.070

Polar
3z²-r²	2.139
x²-y²	-2.190
xy	1.351
xz	-0.818
yz	-1.683

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

	x	y	z
x	6.667	0.452	0.028
y	0.452	5.097	-0.324
z	0.028	-0.324	4.892

<r²> (average value of r²) Å²

<r²>	84.312
(<r²>)^1/2	9.182

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B2PLYP/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: B2PLYP/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)