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/6-31G

	hartrees
Energy at 0K	-477.966370
Energy at 298.15K	-477.972518
HF Energy	-477.966370
Nuclear repulsion energy	104.955342

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3006	29.50
2	A'	3094	2976	15.81
3	A'	3051	2936	22.04
4	A'	2503	2408	58.01
5	A'	1549	1490	4.95
6	A'	1532	1474	3.43
7	A'	1467	1411	6.94
8	A'	1331	1281	50.59
9	A'	1125	1083	1.89
10	A'	1016	978	7.98
11	A'	828	796	4.84
12	A'	615	591	4.34
13	A'	300	289	4.75
14	A"	3163	3043	31.87
15	A"	3131	3012	5.01
16	A"	1539	1480	9.66
17	A"	1298	1249	0.72
18	A"	1067	1026	0.02
19	A"	816	785	6.24
20	A"	248	239	0.69
21	A"	148	142	27.50

Unscaled Zero Point Vibrational Energy (zpe) 16472.9 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 15846.9 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/6-31G

A	B	C
0.93154	0.17162	0.15332

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.522	0.758	0.000
C2	0.000	0.871	0.000
S3	-0.754	-0.891	0.000
H4	1.970	1.760	0.000
H5	1.881	0.227	0.887
H6	1.881	0.227	-0.887
H7	-0.362	1.388	0.891
H8	-0.362	1.388	-0.891
H9	-2.080	-0.508	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5263	2.8109	1.0967	1.0949	1.0949	2.1773	2.1773	3.8183
C2	1.5263		1.9163	2.1611	2.1775	2.1775	1.0924	1.0924	2.4954
S3	2.8109	1.9163		3.8006	2.9967	2.9967	2.4786	2.4786	1.3806
H4	1.0967	2.1611	3.8006		1.7734	1.7734	2.5237	2.5237	4.6414
H5	1.0949	2.1775	2.9967	1.7734		1.7741	2.5262	3.0894	4.1254
H6	1.0949	2.1775	2.9967	1.7734	1.7741		3.0894	2.5262	4.1254
H7	2.1773	1.0924	2.4786	2.5237	2.5262	3.0894		1.7827	2.7095
H8	2.1773	1.0924	2.4786	2.5237	3.0894	2.5262	1.7827		2.7095
H9	3.8183	2.4954	1.3806	4.6414	4.1254	4.1254	2.7095	2.7095

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.947	C1	C2	H7	111.422
C1	C2	H8	111.422	C2	C1	H4	109.873
C2	C1	H5	111.280	C2	C1	H6	111.280
C2	S3	H9	97.040	S3	C2	H7	107.773
S3	C2	H8	107.773	H4	C1	H5	108.034
H4	C1	H6	108.034	H5	C1	H6	108.220
H7	C2	H8	109.365

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.403
2	C	-0.452
3	S	-0.002
4	H	0.147
5	H	0.159
6	H	0.159
7	H	0.174
8	H	0.174
9	H	0.042

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

	x	y	z	Total
	-0.105	2.119	0.000	2.122
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.461	-0.135	0.000
y	-0.135	-28.868	0.000
z	0.000	0.000	-29.024

Traceless
	x	y	z
x	4.485	-0.135	0.000
y	-0.135	-2.126	0.000
z	0.000	0.000	-2.359

Polar
3z²-r²	-4.718
x²-y²	4.407
xy	-0.135
xz	0.000
yz	0.000

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

	x	y	z
x	6.383	0.962	0.000
y	0.962	6.073	0.000
z	0.000	0.000	4.171

<r²> (average value of r²) Å²

<r²>	86.866
(<r²>)^1/2	9.320

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-477.967233
Energy at 298.15K	-477.973483
HF Energy	-477.967233
Nuclear repulsion energy	104.745425

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3044	25.25
2	A	3133	3014	9.44
3	A	3113	2995	37.16
4	A	3096	2978	6.94
5	A	3042	2926	26.39
6	A	2500	2405	53.54
7	A	1545	1486	4.82
8	A	1536	1478	11.31
9	A	1526	1468	3.10
10	A	1464	1409	5.27
11	A	1331	1280	25.54
12	A	1303	1253	3.27
13	A	1132	1089	11.73
14	A	1088	1046	0.29
15	A	1008	970	11.16
16	A	868	835	13.11
17	A	748	720	2.59
18	A	607	584	8.56
19	A	323	310	2.14
20	A	256	247	1.42
21	A	199	191	27.98

Unscaled Zero Point Vibrational Energy (zpe) 16490.6 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 15863.9 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/6-31G

A	B	C
0.93636	0.16636	0.15271

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.668	-0.366	-0.057
C2	0.547	0.658	0.095
S3	-1.202	-0.094	-0.081
H4	2.644	0.133	0.004
H5	1.629	-1.122	0.736
H6	1.604	-0.881	-1.020
H7	0.591	1.176	1.056
H8	0.577	1.409	-0.699
H9	-1.105	-0.965	0.987

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5255	2.8827	1.0980	1.0961	1.0942	2.1855	2.1796	3.0229
C2	1.5255		1.9124	2.1636	2.1796	2.1746	1.0926	1.0929	2.4823
S3	2.8827	1.9124		3.8538	3.1208	3.0617	2.4738	2.4095	1.3809
H4	1.0980	2.1636	3.8538		1.7717	1.7774	2.5322	2.5291	4.0285
H5	1.0961	2.1796	3.1208	1.7717		1.7724	2.5423	3.0935	2.7507
H6	1.0942	2.1746	3.0617	1.7774	1.7724		3.0934	2.5298	3.3724
H7	2.1855	1.0926	2.4738	2.5322	2.5423	3.0934		1.7706	2.7325
H8	2.1796	1.0929	2.4095	2.5291	3.0935	2.5298	1.7706		3.3625
H9	3.0229	2.4823	1.3809	4.0285	2.7507	3.3724	2.7325	3.3625

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.486	C1	C2	H7	112.126
C1	C2	H8	111.629	C2	C1	H4	110.052
C2	C1	H5	111.433	C2	C1	H6	111.149
C2	S3	H9	96.496	S3	C2	H7	107.675
S3	C2	H8	103.190	H4	C1	H5	107.700
H4	C1	H6	108.348	H5	C1	H6	108.034
H7	C2	H8	108.222

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.391
2	C	-0.461
3	S	0.001
4	H	0.145
5	H	0.142
6	H	0.161
7	H	0.177
8	H	0.182
9	H	0.045

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

	x	y	z	Total
	1.965	0.020	0.970	2.192
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.576	1.428	-1.144
y	1.428	-27.031	-1.629
z	-1.144	-1.629	-27.214

Traceless
	x	y	z
x	-2.454	1.428	-1.144
y	1.428	1.365	-1.629
z	-1.144	-1.629	1.089

Polar
3z²-r²	2.178
x²-y²	-2.546
xy	1.428
xz	-1.144
yz	-1.629

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

	x	y	z
x	6.875	0.622	0.068
y	0.622	4.987	-0.516
z	0.068	-0.516	4.827

<r²> (average value of r²) Å²

<r²>	87.409
(<r²>)^1/2	9.349

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B3LYP/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: B3LYP/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)