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	-477.976724
Energy at 298.15K
HF Energy	-477.976724
Nuclear repulsion energy	107.233265

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'	3161	3161	22.24
2	A'	3098	3098	23.46
3	A'	3075	3075	19.96
4	A'	2758	2758	16.56
5	A'	1524	1524	2.91
6	A'	1510	1510	3.17
7	A'	1438	1438	4.80
8	A'	1323	1323	38.59
9	A'	1130	1130	2.56
10	A'	1014	1014	3.63
11	A'	874	874	3.03
12	A'	691	691	1.43
13	A'	309	309	2.92
14	A"	3169	3169	30.36
15	A"	3148	3148	0.00
16	A"	1509	1509	8.60
17	A"	1282	1282	0.61
18	A"	1063	1063	0.19
19	A"	801	801	4.28
20	A"	237	237	0.89
21	A"	131	131	22.61

Unscaled Zero Point Vibrational Energy (zpe) 16622.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16622.0 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
0.95912	0.18079	0.16134

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	1.518	0.695	0.000
C2	0.000	0.829	0.000
S3	-0.757	-0.840	0.000
H4	1.980	1.686	0.000
H5	1.867	0.158	0.886
H6	1.867	0.158	-0.886
H7	-0.334	1.372	0.887
H8	-0.334	1.372	-0.887
H9	-2.039	-0.441	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5241	2.7450	1.0935	1.0935	1.0935	2.1622	2.1622	3.7344
C2	1.5241		1.8330	2.1576	2.1732	2.1732	1.0924	1.0924	2.4023
S3	2.7450	1.8330		3.7250	2.9446	2.9446	2.4213	2.4213	1.3425
H4	1.0935	2.1576	3.7250		1.7702	1.7702	2.4976	2.4976	4.5474
H5	1.0935	2.1732	2.9446	1.7702		1.7724	2.5140	3.0763	4.0503
H6	1.0935	2.1732	2.9446	1.7702	1.7724		3.0763	2.5140	4.0503
H7	2.1622	1.0924	2.4213	2.4976	2.5140	3.0763		1.7738	2.6429
H8	2.1622	1.0924	2.4213	2.4976	3.0763	2.5140	1.7738		2.6429
H9	3.7344	2.4023	1.3425	4.5474	4.0503	4.0503	2.6429	2.6429

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.361	C1	C2	H7	110.364
C1	C2	H8	110.364	C2	C1	H4	109.939
C2	C1	H5	111.178	C2	C1	H6	111.178
C2	S3	H9	97.108	S3	C2	H7	109.086
S3	C2	H8	109.086	H4	C1	H5	108.079
H4	C1	H6	108.079	H5	C1	H6	108.278
H7	C2	H8	108.552

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.384
2	C	-0.370
3	S	-0.053
4	H	0.136
5	H	0.145
6	H	0.145
7	H	0.157
8	H	0.157
9	H	0.065

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

	x	y	z	Total
	-0.053	1.819	0.000	1.820
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.264	-0.198	0.000
y	-0.198	-28.102	0.000
z	0.000	0.000	-28.676

Traceless
	x	y	z
x	4.125	-0.198	0.000
y	-0.198	-1.632	0.000
z	0.000	0.000	-2.493

Polar
3z²-r²	-4.986
x²-y²	3.838
xy	-0.198
xz	0.000
yz	0.000

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

	x	y	z
x	6.266	0.791	0.000
y	0.791	5.909	0.000
z	0.000	0.000	4.551

<r²> (average value of r²) Å²

<r²>	83.471
(<r²>)^1/2	9.136

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/6-31G**

	hartrees
Energy at 0K	-477.977774
Energy at 298.15K
HF Energy	-477.977774
Nuclear repulsion energy	107.012192

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	3168	3168	27.29	10.67	0.75	0.86
2	A	3149	3149	10.22	88.88	0.73	0.85
3	A	3139	3139	18.35	102.87	0.70	0.82
4	A	3098	3098	16.13	103.04	0.13	0.23
5	A	3063	3063	23.85	119.20	0.03	0.06
6	A	2743	2743	15.30	113.77	0.36	0.53
7	A	1517	1517	2.98	11.53	0.74	0.85
8	A	1511	1511	9.86	18.26	0.75	0.86
9	A	1499	1499	2.04	18.34	0.75	0.85
10	A	1434	1434	4.20	5.16	0.72	0.84
11	A	1331	1331	20.04	1.87	0.74	0.85
12	A	1295	1295	3.13	9.87	0.74	0.85
13	A	1140	1140	11.25	10.03	0.75	0.86
14	A	1084	1084	0.23	5.16	0.43	0.60
15	A	1005	1005	6.90	6.57	0.75	0.86
16	A	890	890	9.91	4.93	0.74	0.85
17	A	751	751	2.05	3.44	0.43	0.60
18	A	676	676	4.12	15.28	0.29	0.45
19	A	336	336	2.02	1.28	0.45	0.62
20	A	266	266	3.01	0.64	0.70	0.83
21	A	219	219	20.23	5.35	0.75	0.85

Unscaled Zero Point Vibrational Energy (zpe) 16657.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16657.8 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 wB97X-D/6-31G**

A	B	C
0.96491	0.17513	0.16054

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	1.640	-0.351	-0.054
C2	0.497	0.645	0.091
S3	-1.166	-0.099	-0.078
H4	2.603	0.165	0.020
H5	1.604	-1.109	0.734
H6	1.593	-0.863	-1.018
H7	0.554	1.176	1.044
H8	0.539	1.398	-0.700
H9	-1.060	-0.952	0.954

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5228	2.8173	1.0949	1.0943	1.0927	2.1721	2.1655	2.9445
C2	1.5228		1.8294	2.1613	2.1715	2.1694	1.0927	1.0932	2.3915
S3	2.8173	1.8294		3.7794	3.0587	3.0131	2.4172	2.3523	1.3435
H4	1.0949	2.1613	3.7794		1.7691	1.7761	2.5044	2.5102	3.9421
H5	1.0943	2.1715	3.0587	1.7691		1.7694	2.5340	3.0787	2.6786
H6	1.0927	2.1694	3.0131	1.7761	1.7694		3.0810	2.5156	3.3072
H7	2.1721	1.0927	2.4172	2.5044	2.5340	3.0810		1.7584	2.6722
H8	2.1655	1.0932	2.3523	2.5102	3.0787	2.5156	1.7584		3.2887
H9	2.9445	2.3915	1.3435	3.9421	2.6786	3.3072	2.6722	3.2887

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.061	C1	C2	H7	111.225
C1	C2	H8	110.669	C2	C1	H4	110.236
C2	C1	H5	111.091	C2	C1	H6	111.010
C2	S3	H9	96.630	S3	C2	H7	109.005
S3	C2	H8	104.351	H4	C1	H5	107.826
H4	C1	H6	108.560	H5	C1	H6	108.009
H7	C2	H8	107.101

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.363
2	C	-0.382
3	S	-0.051
4	H	0.131
5	H	0.128
6	H	0.146
7	H	0.160
8	H	0.164
9	H	0.066

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

	x	y	z	Total
	1.675	0.050	0.813	1.863
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.934	1.379	-0.853
y	1.379	-26.648	-1.707
z	-0.853	-1.707	-26.772

Traceless
	x	y	z
x	-2.224	1.379	-0.853
y	1.379	1.205	-1.707
z	-0.853	-1.707	1.019

Polar
3z²-r²	2.038
x²-y²	-2.286
xy	1.379
xz	-0.853
yz	-1.707

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

	x	y	z
x	6.681	0.449	0.029
y	0.449	5.165	-0.331
z	0.029	-0.331	4.951

<r²> (average value of r²) Å²

<r²>	83.992
(<r²>)^1/2	9.165

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)