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	-477.633375
Energy at 298.15K
HF Energy	-477.552196
Nuclear repulsion energy	105.066288

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'	3148	3148	27.86
2	A'	3115	3115	16.41
3	A'	3071	3071	21.10
4	A'	2520	2520	55.33
5	A'	1567	1567	4.54
6	A'	1550	1550	3.72
7	A'	1485	1485	6.39
8	A'	1353	1353	49.93
9	A'	1137	1137	2.08
10	A'	1027	1027	6.44
11	A'	834	834	5.46
12	A'	625	625	3.60
13	A'	303	303	4.40
14	A"	3185	3185	29.54
15	A"	3153	3153	5.80
16	A"	1557	1557	9.07
17	A"	1317	1317	0.59
18	A"	1082	1082	0.06
19	A"	823	823	5.41
20	A"	251	251	0.81
21	A"	153	153	27.90

Unscaled Zero Point Vibrational Energy (zpe) 16627.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16627.1 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
0.93096	0.17215	0.15372

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	1.524	0.752	0.000
C2	0.000	0.870	0.000
S3	-0.755	-0.887	0.000
H4	1.974	1.751	0.000
H5	1.879	0.218	0.887
H6	1.879	0.218	-0.887
H7	-0.358	1.389	0.891
H8	-0.358	1.389	-0.891
H9	-2.078	-0.504	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5284	2.8073	1.0955	1.0941	1.0941	2.1772	2.1772	3.8144
C2	1.5284		1.9125	2.1614	2.1773	2.1773	1.0914	1.0914	2.4910
S3	2.8073	1.9125		3.7956	2.9910	2.9910	2.4767	2.4767	1.3770
H4	1.0955	2.1614	3.7956		1.7732	1.7732	2.5219	2.5219	4.6368
H5	1.0941	2.1773	2.9910	1.7732		1.7733	2.5248	3.0876	4.1186
H6	1.0941	2.1773	2.9910	1.7732	1.7733		3.0876	2.5248	4.1186
H7	2.1772	1.0914	2.4767	2.5219	2.5248	3.0876		1.7813	2.7086
H8	2.1772	1.0914	2.4767	2.5219	3.0876	2.5248	1.7813		2.7086
H9	3.8144	2.4910	1.3770	4.6368	4.1186	4.1186	2.7086	2.7086

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.832	C1	C2	H7	111.323
C1	C2	H8	111.323	C2	C1	H4	109.822
C2	C1	H5	111.170	C2	C1	H6	111.170
C2	S3	H9	97.101	S3	C2	H7	107.930
S3	C2	H8	107.930	H4	C1	H5	108.154
H4	C1	H6	108.154	H5	C1	H6	108.266
H7	C2	H8	109.382

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.409
2	C	-0.460
3	S	0.008
4	H	0.149
5	H	0.160
6	H	0.160
7	H	0.175
8	H	0.175
9	H	0.041

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

	x	y	z	Total
	-0.126	2.092	0.000	2.096
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.810	-0.132	0.000
y	-0.132	-29.186	0.000
z	0.000	0.000	-29.328

Traceless
	x	y	z
x	4.447	-0.132	0.000
y	-0.132	-2.117	0.000
z	0.000	0.000	-2.330

Polar
3z²-r²	-4.660
x²-y²	4.376
xy	-0.132
xz	0.000
yz	0.000

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

	x	y	z
x	6.322	0.945	0.000
y	0.945	6.040	0.000
z	0.000	0.000	4.155

<r²> (average value of r²) Å²

<r²>	86.895
(<r²>)^1/2	9.322

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-477.634223
Energy at 298.15K	-477.640505
HF Energy	-477.552860
Nuclear repulsion energy	104.836091

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	23.51
2	A	3155	3155	9.99
3	A	3135	3135	34.39
4	A	3117	3117	8.67
5	A	3062	3062	24.47
6	A	2517	2517	50.92
7	A	1563	1563	4.35
8	A	1554	1554	10.74
9	A	1543	1543	3.11
10	A	1483	1483	5.03
11	A	1352	1352	25.59
12	A	1321	1321	2.47
13	A	1146	1146	12.50
14	A	1101	1101	0.27
15	A	1019	1019	9.28
16	A	874	874	13.11
17	A	753	753	2.56
18	A	617	617	7.45
19	A	325	325	2.14
20	A	259	259	1.42
21	A	203	203	28.02

Unscaled Zero Point Vibrational Energy (zpe) 16641.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16641.5 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
0.93591	0.16677	0.15300

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	1.667	-0.366	-0.057
C2	0.545	0.660	0.094
S3	-1.200	-0.095	-0.080
H4	2.642	0.132	0.005
H5	1.625	-1.121	0.736
H6	1.601	-0.880	-1.019
H7	0.590	1.177	1.055
H8	0.577	1.409	-0.700
H9	-1.101	-0.965	0.983

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5275	2.8801	1.0968	1.0954	1.0935	2.1849	2.1794	3.0164
C2	1.5275		1.9093	2.1644	2.1795	2.1743	1.0918	1.0921	2.4771
S3	2.8801	1.9093		3.8501	3.1153	3.0574	2.4722	2.4092	1.3775
H4	1.0968	2.1644	3.8501		1.7715	1.7770	2.5305	2.5277	4.0209
H5	1.0954	2.1795	3.1153	1.7715		1.7715	2.5405	3.0918	2.7418
H6	1.0935	2.1743	3.0574	1.7770	1.7715		3.0912	2.5279	3.3640
H7	2.1849	1.0918	2.4722	2.5305	2.5405	3.0912		1.7698	2.7296
H8	2.1794	1.0921	2.4092	2.5277	3.0918	2.5279	1.7698		3.3586
H9	3.0164	2.4771	1.3775	4.0209	2.7418	3.3640	2.7296	3.3586

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.395	C1	C2	H7	111.985
C1	C2	H8	111.517	C2	C1	H4	110.043
C2	C1	H5	111.330	C2	C1	H6	111.027
C2	S3	H9	96.473	S3	C2	H7	107.800
S3	C2	H8	103.393	H4	C1	H5	107.822
H4	C1	H6	108.448	H5	C1	H6	108.060
H7	C2	H8	108.275

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.397
2	C	-0.470
3	S	0.011
4	H	0.147
5	H	0.143
6	H	0.163
7	H	0.177
8	H	0.183
9	H	0.043

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

	x	y	z	Total
	1.939	0.012	0.967	2.167
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.923	1.452	-1.143
y	1.452	-27.354	-1.630
z	-1.143	-1.630	-27.534

Traceless
	x	y	z
x	-2.478	1.452	-1.143
y	1.452	1.374	-1.630
z	-1.143	-1.630	1.104

Polar
3z²-r²	2.209
x²-y²	-2.568
xy	1.452
xz	-1.143
yz	-1.630

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

	x	y	z
x	6.784	0.640	0.071
y	0.640	4.970	-0.522
z	0.071	-0.522	4.811

<r²> (average value of r²) Å²

<r²>	87.474
(<r²>)^1/2	9.353

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)