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 wB97X-D/6-31G

	hartrees
Energy at 0K	-477.919638
Energy at 298.15K
HF Energy	-477.919638
Nuclear repulsion energy	105.604270

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 wB97X-D/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3162	25.20
2	A'	3120	3120	18.01
3	A'	3076	3076	21.78
4	A'	2551	2551	50.70
5	A'	1556	1556	6.66
6	A'	1542	1542	4.70
7	A'	1478	1478	11.03
8	A'	1348	1348	43.57
9	A'	1139	1139	2.62
10	A'	1035	1035	8.00
11	A'	838	838	6.32
12	A'	652	652	3.67
13	A'	308	308	5.02
14	A"	3193	3193	27.46
15	A"	3162	3162	5.12
16	A"	1543	1543	11.98
17	A"	1307	1307	0.78
18	A"	1083	1083	0.00
19	A"	827	827	6.67
20	A"	236	236	0.27
21	A"	17	17	32.68

Unscaled Zero Point Vibrational Energy (zpe) 16585.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16585.2 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 wB97X-D/6-31G

A	B	C
0.93879	0.17431	0.15566

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

Geometric Data calculated at wB97X-D/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.519	0.741	0.000
C2	0.000	0.861	0.000
S3	-0.753	-0.877	0.000
H4	1.970	1.739	0.000
H5	1.874	0.207	0.887
H6	1.874	0.207	-0.887
H7	-0.354	1.384	0.890
H8	-0.354	1.384	-0.890
H9	-2.071	-0.494	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5241	2.7902	1.0950	1.0940	1.0940	2.1713	2.1713	3.7966
C2	1.5241		1.8942	2.1571	2.1734	2.1734	1.0917	1.0917	2.4744
S3	2.7902	1.8942		3.7767	2.9773	2.9773	2.4626	2.4626	1.3718
H4	1.0950	2.1571	3.7767		1.7726	1.7726	2.5139	2.5139	4.6168
H5	1.0940	2.1734	2.9773	1.7726		1.7736	2.5190	3.0829	4.1031
H6	1.0940	2.1734	2.9773	1.7726	1.7736		3.0829	2.5190	4.1031
H7	2.1713	1.0917	2.4626	2.5139	2.5190	3.0829		1.7810	2.6957
H8	2.1713	1.0917	2.4626	2.5139	3.0829	2.5190	1.7810		2.6957
H9	3.7966	2.4744	1.3718	4.6168	4.1031	4.1031	2.6957	2.6957

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.949	C1	C2	H7	111.140
C1	C2	H8	111.140	C2	C1	H4	109.811
C2	C1	H5	111.162	C2	C1	H6	111.162
C2	S3	H9	97.221	S3	C2	H7	108.101
S3	C2	H8	108.101	H4	C1	H5	108.147
H4	C1	H6	108.147	H5	C1	H6	108.308
H7	C2	H8	109.310

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.465
2	C	-0.519
3	S	0.003
4	H	0.170
5	H	0.181
6	H	0.181
7	H	0.198
8	H	0.198
9	H	0.053

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

	x	y	z	Total
	-0.157	2.177	0.000	2.182
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.183	-0.134	0.000
y	-0.134	-28.827	0.000
z	0.000	0.000	-28.884

Traceless
	x	y	z
x	4.673	-0.134	0.000
y	-0.134	-2.293	0.000
z	0.000	0.000	-2.379

Polar
3z²-r²	-4.759
x²-y²	4.644
xy	-0.134
xz	0.000
yz	0.000

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

	x	y	z
x	6.298	0.905	0.000
y	0.905	5.987	0.000
z	0.000	0.000	4.188

<r²> (average value of r²) Å²

<r²>	85.822
(<r²>)^1/2	9.264

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/6-31G

	hartrees
Energy at 0K	-477.920670
Energy at 298.15K
HF Energy	-477.920670
Nuclear repulsion energy	105.423241

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 wB97X-D/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3189	3189	20.40	27.61	0.74	0.85
2	A	3160	3160	10.78	88.06	0.74	0.85
3	A	3142	3142	29.04	88.79	0.58	0.73
4	A	3118	3118	11.37	109.23	0.18	0.31
5	A	3062	3062	24.12	122.11	0.04	0.07
6	A	2546	2546	46.81	140.91	0.38	0.55
7	A	1550	1550	6.01	15.63	0.73	0.85
8	A	1544	1544	14.24	22.09	0.75	0.86
9	A	1534	1534	5.20	19.72	0.75	0.86
10	A	1474	1474	9.42	5.76	0.68	0.81
11	A	1350	1350	20.43	3.86	0.62	0.77
12	A	1313	1313	2.45	11.59	0.75	0.86
13	A	1146	1146	12.03	13.36	0.75	0.86
14	A	1104	1104	0.45	7.34	0.55	0.71
15	A	1028	1028	11.06	6.61	0.75	0.86
16	A	881	881	15.39	8.73	0.75	0.86
17	A	761	761	3.14	5.71	0.64	0.78
18	A	645	645	7.77	24.47	0.31	0.47
19	A	334	334	2.16	2.25	0.47	0.64
20	A	257	257	2.16	0.55	0.70	0.82
21	A	205	205	32.00	12.15	0.75	0.85

Unscaled Zero Point Vibrational Energy (zpe) 16671.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16671.4 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 wB97X-D/6-31G

A	B	C
0.93988	0.16946	0.15523

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

Geometric Data calculated at wB97X-D/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.655	-0.364	-0.057
C2	0.535	0.658	0.094
S3	-1.191	-0.094	-0.079
H4	2.629	0.135	0.007
H5	1.612	-1.120	0.734
H6	1.591	-0.876	-1.021
H7	0.584	1.174	1.055
H8	0.572	1.409	-0.697
H9	-1.079	-0.983	0.962

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5233	2.8583	1.0961	1.0954	1.0935	2.1792	2.1738	2.9822
C2	1.5233		1.8905	2.1601	2.1753	2.1703	1.0920	1.0921	2.4595
S3	2.8583	1.8905		3.8275	3.0936	3.0386	2.4584	2.3981	1.3729
H4	1.0961	2.1601	3.8275		1.7710	1.7768	2.5222	2.5203	3.9884
H5	1.0954	2.1753	3.0936	1.7710		1.7720	2.5348	3.0870	2.7042
H6	1.0935	2.1703	3.0386	1.7768	1.7720		3.0865	2.5226	3.3268
H7	2.1792	1.0920	2.4584	2.5222	2.5348	3.0865		1.7685	2.7249
H8	2.1738	1.0921	2.3981	2.5203	3.0870	2.5226	1.7685		3.3467
H9	2.9822	2.4595	1.3729	3.9884	2.7042	3.3268	2.7249	3.3467

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.271	C1	C2	H7	111.810
C1	C2	H8	111.373	C2	C1	H4	110.036
C2	C1	H5	111.288	C2	C1	H6	111.004
C2	S3	H9	96.530	S3	C2	H7	108.024
S3	C2	H8	103.793	H4	C1	H5	107.826
H4	C1	H6	108.477	H5	C1	H6	108.101
H7	C2	H8	108.141

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.454
2	C	-0.530
3	S	0.007
4	H	0.168
5	H	0.162
6	H	0.183
7	H	0.200
8	H	0.208
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
	2.032	-0.017	1.007	2.268
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.565	1.497	-1.182
y	1.497	-26.771	-1.673
z	-1.182	-1.673	-27.132

Traceless
	x	y	z
x	-2.614	1.497	-1.182
y	1.497	1.578	-1.673
z	-1.182	-1.673	1.036

Polar
3z²-r²	2.072
x²-y²	-2.794
xy	1.497
xz	-1.182
yz	-1.673

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

	x	y	z
x	6.669	0.608	0.078
y	0.608	5.000	-0.512
z	0.078	-0.512	4.801

<r²> (average value of r²) Å²

<r²>	86.264
(<r²>)^1/2	9.288

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: wB97X-D/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: wB97X-D/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)