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	-477.733828
Energy at 298.15K	-477.740092
HF Energy	-477.606764
Nuclear repulsion energy	107.126461

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'	3165	3004	23.44
2	A'	3110	2952	23.70
3	A'	3090	2933	18.83
4	A'	2729	2591	23.71
5	A'	1555	1476	1.84
6	A'	1542	1463	3.98
7	A'	1463	1389	3.47
8	A'	1350	1282	44.91
9	A'	1142	1084	2.41
10	A'	1019	967	2.92
11	A'	882	838	2.77
12	A'	689	654	1.43
13	A'	308	293	2.65
14	A"	3177	3016	32.06
15	A"	3155	2995	0.27
16	A"	1545	1467	7.49
17	A"	1305	1239	0.54
18	A"	1082	1027	0.45
19	A"	812	770	3.90
20	A"	264	251	1.14
21	A"	172	163	21.48

Unscaled Zero Point Vibrational Energy (zpe) 16777.7 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 15925.4 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
0.95562	0.18053	0.16102

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	1.519	0.691	0.000
C2	0.000	0.831	0.000
S3	-0.758	-0.840	0.000
H4	1.983	1.682	0.000
H5	1.865	0.152	0.886
H6	1.865	0.152	-0.886
H7	-0.329	1.378	0.886
H8	-0.329	1.378	-0.886
H9	-2.041	-0.434	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5258	2.7444	1.0935	1.0930	1.0930	2.1616	2.1616	3.7338
C2	1.5258		1.8351	2.1575	2.1735	2.1735	1.0922	1.0922	2.4011
S3	2.7444	1.8351		3.7244	2.9413	2.9413	2.4270	2.4270	1.3457
H4	1.0935	2.1575	3.7244		1.7712	1.7712	2.4940	2.4940	4.5459
H5	1.0930	2.1735	2.9413	1.7712		1.7720	2.5129	3.0750	4.0479
H6	1.0930	2.1735	2.9413	1.7712	1.7720		3.0750	2.5129	4.0479
H7	2.1616	1.0922	2.4270	2.4940	2.5129	3.0750		1.7727	2.6458
H8	2.1616	1.0922	2.4270	2.4940	3.0750	2.5129	1.7727		2.6458
H9	3.7338	2.4011	1.3457	4.5459	4.0479	4.0479	2.6458	2.6458

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.141	C1	C2	H7	110.216
C1	C2	H8	110.216	C2	C1	H4	109.813
C2	C1	H5	111.109	C2	C1	H6	111.109
C2	S3	H9	96.825	S3	C2	H7	109.378
S3	C2	H8	109.378	H4	C1	H5	108.205
H4	C1	H6	108.205	H5	C1	H6	108.303
H7	C2	H8	108.494

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.470
2	C	-0.405
3	S	-0.083
4	H	0.163
5	H	0.172
6	H	0.172
7	H	0.180
8	H	0.180
9	H	0.092

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	6.139	0.793	0.000
y	0.793	5.814	0.000
z	0.000	0.000	4.430

<r²> (average value of r²) Å²

<r²>	83.795
(<r²>)^1/2	9.154

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-477.734675
Energy at 298.15K	-477.741047
HF Energy	-477.607455
Nuclear repulsion energy	106.863185

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	3179	3017	28.88
2	A	3158	2998	11.68
3	A	3148	2988	19.51
4	A	3111	2953	15.86
5	A	3081	2925	23.67
6	A	2727	2589	21.40
7	A	1550	1471	2.53
8	A	1542	1464	8.45
9	A	1529	1452	1.44
10	A	1460	1386	2.62
11	A	1355	1286	23.62
12	A	1316	1249	3.51
13	A	1157	1098	12.58
14	A	1096	1040	0.20
15	A	1011	960	6.05
16	A	896	850	8.97
17	A	757	719	1.81
18	A	674	640	4.04
19	A	334	317	2.44
20	A	272	258	3.02
21	A	232	220	18.86

Unscaled Zero Point Vibrational Energy (zpe) 16793.2 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 15940.1 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 B2PLYP/6-31G*

A	B	C
0.96336	0.17447	0.16000

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	1.643	-0.352	-0.054
C2	0.499	0.646	0.091
S3	-1.168	-0.099	-0.079
H4	2.606	0.163	0.015
H5	1.609	-1.107	0.736
H6	1.592	-0.867	-1.016
H7	0.558	1.178	1.043
H8	0.542	1.398	-0.701
H9	-1.067	-0.942	0.964

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5242	2.8222	1.0949	1.0937	1.0921	2.1725	2.1657	2.9541
C2	1.5242		1.8341	2.1626	2.1726	2.1695	1.0922	1.0928	2.3952
S3	2.8222	1.8341		3.7845	3.0649	3.0143	2.4225	2.3559	1.3456
H4	1.0949	2.1626	3.7845		1.7688	1.7756	2.5060	2.5093	3.9514
H5	1.0937	2.1726	3.0649	1.7688		1.7684	2.5338	3.0786	2.6905
H6	1.0921	2.1695	3.0143	1.7756	1.7684		3.0803	2.5159	3.3162
H7	2.1725	1.0922	2.4225	2.5060	2.5338	3.0803		1.7578	2.6721
H8	2.1657	1.0928	2.3559	2.5093	3.0786	2.5159	1.7578		3.2918
H9	2.9541	2.3952	1.3456	3.9514	2.6905	3.3162	2.6721	3.2918

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.041	C1	C2	H7	111.194
C1	C2	H8	110.617	C2	C1	H4	110.243
C2	C1	H5	111.114	C2	C1	H6	110.965
C2	S3	H9	96.547	S3	C2	H7	109.110
S3	C2	H8	104.334	H4	C1	H5	107.842
H4	C1	H6	108.561	H5	C1	H6	108.009
H7	C2	H8	107.121

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.448
2	C	-0.418
3	S	-0.080
4	H	0.157
5	H	0.155
6	H	0.173
7	H	0.183
8	H	0.185
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
	1.627	0.055	0.810	1.818
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.283	1.404	-0.848
y	1.404	-27.039	-1.709
z	-0.848	-1.709	-27.042

Traceless
	x	y	z
x	-2.243	1.404	-0.848
y	1.404	1.123	-1.709
z	-0.848	-1.709	1.119

Polar
3z²-r²	2.239
x²-y²	-2.244
xy	1.404
xz	-0.848
yz	-1.709

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

	x	y	z
x	6.593	0.459	0.031
y	0.459	5.039	-0.334
z	0.031	-0.334	4.850

<r²> (average value of r²) Å²

<r²>	84.415
(<r²>)^1/2	9.188

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)