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/6-311G**

	hartrees
Energy at 0K	-478.018390
Energy at 298.15K	-478.024585
HF Energy	-478.018390
Nuclear repulsion energy	107.273022

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	2998	25.48
2	A'	3083	2949	23.49
3	A'	3056	2923	21.09
4	A'	2748	2628	6.69
5	A'	1511	1445	3.27
6	A'	1497	1432	2.59
7	A'	1425	1363	5.26
8	A'	1318	1261	43.28
9	A'	1124	1075	2.39
10	A'	1010	966	3.73
11	A'	871	833	2.41
12	A'	683	654	1.67
13	A'	309	296	2.56
14	A"	3147	3010	30.84
15	A"	3124	2988	1.26
16	A"	1495	1430	10.24
17	A"	1278	1223	1.52
18	A"	1060	1014	1.38
19	A"	801	767	6.22
20	A"	239	229	1.25
21	A"	147	140	22.36

Unscaled Zero Point Vibrational Energy (zpe) 16530.0 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 15810.9 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 wB97X-D/6-311G**

A	B	C
0.96126	0.18081	0.16141

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.517	0.691	0.000
C2	0.000	0.828	0.000
S3	-0.757	-0.839	0.000
H4	1.979	1.682	0.000
H5	1.865	0.154	0.886
H6	1.865	0.154	-0.886
H7	-0.331	1.370	0.887
H8	-0.331	1.370	-0.887
H9	-2.039	-0.433	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5232	2.7407	1.0925	1.0926	1.0926	2.1594	2.1594	3.7294
C2	1.5232		1.8308	2.1547	2.1714	2.1714	1.0910	1.0910	2.3976
S3	2.7407	1.8308		3.7194	2.9398	2.9398	2.4183	2.4183	1.3444
H4	1.0925	2.1547	3.7194		1.7692	1.7692	2.4935	2.4935	4.5400
H5	1.0926	2.1714	2.9398	1.7692		1.7716	2.5097	3.0727	4.0454
H6	1.0926	2.1714	2.9398	1.7692	1.7716		3.0727	2.5097	4.0454
H7	2.1594	1.0910	2.4183	2.4935	2.5097	3.0727		1.7741	2.6376
H8	2.1594	1.0910	2.4183	2.4935	3.0727	2.5097	1.7741		2.6376
H9	3.7294	2.3976	1.3444	4.5400	4.0454	4.0454	2.6376	2.6376

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.260	C1	C2	H7	110.290
C1	C2	H8	110.290	C2	C1	H4	109.827
C2	C1	H5	111.157	C2	C1	H6	111.157
C2	S3	H9	96.875	S3	C2	H7	109.087
S3	C2	H8	109.087	H4	C1	H5	108.129
H4	C1	H6	108.129	H5	C1	H6	108.339
H7	C2	H8	108.800

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.346
2	C	-0.399
3	S	-0.051
4	H	0.128
5	H	0.138
6	H	0.138
7	H	0.160
8	H	0.160
9	H	0.072

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

	x	y	z	Total
	-0.052	1.811	0.000	1.811
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.732	-0.189	0.000
y	-0.189	-28.527	0.000
z	0.000	0.000	-29.267

Traceless
	x	y	z
x	4.165	-0.189	0.000
y	-0.189	-1.527	0.000
z	0.000	0.000	-2.638

Polar
3z²-r²	-5.276
x²-y²	3.795
xy	-0.189
xz	0.000
yz	0.000

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

	x	y	z
x	6.761	0.858	0.000
y	0.858	6.476	0.000
z	0.000	0.000	4.659

<r²> (average value of r²) Å²

<r²>	83.741
(<r²>)^1/2	9.151

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-478.019441
Energy at 298.15K
HF Energy	-478.019441
Nuclear repulsion energy	107.074550

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/6-311G**

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	3144	3007	29.01	10.06	0.75	0.86
2	A	3124	2988	10.40	99.61	0.72	0.84
3	A	3114	2979	22.90	106.12	0.67	0.80
4	A	3081	2947	15.34	116.52	0.13	0.23
5	A	3044	2911	25.27	142.29	0.03	0.06
6	A	2731	2612	6.76	127.55	0.33	0.50
7	A	1502	1437	3.93	8.16	0.75	0.86
8	A	1497	1432	10.80	10.09	0.74	0.85
9	A	1486	1422	1.91	13.58	0.72	0.84
10	A	1421	1360	4.82	1.88	0.71	0.83
11	A	1326	1268	22.00	1.69	0.63	0.78
12	A	1291	1235	3.82	5.63	0.75	0.86
13	A	1134	1085	11.10	5.63	0.71	0.83
14	A	1080	1033	0.32	3.76	0.38	0.55
15	A	1001	957	7.79	5.93	0.75	0.86
16	A	887	849	8.68	2.62	0.68	0.81
17	A	750	717	2.86	2.79	0.33	0.49
18	A	670	641	4.36	15.31	0.27	0.43
19	A	336	321	1.66	0.93	0.63	0.77
20	A	267	255	1.90	0.71	0.62	0.76
21	A	218	209	18.96	7.32	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 16551.6 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 15831.6 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/6-311G**

A	B	C
0.96671	0.17523	0.16076

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.639	-0.350	-0.054
C2	0.497	0.644	0.091
S3	-1.165	-0.100	-0.080
H4	2.602	0.164	0.017
H5	1.605	-1.107	0.735
H6	1.591	-0.864	-1.016
H7	0.550	1.174	1.043
H8	0.537	1.396	-0.700
H9	-1.067	-0.933	0.970

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5212	2.8157	1.0941	1.0932	1.0919	2.1707	2.1636	2.9521
C2	1.5212		1.8290	2.1602	2.1697	2.1670	1.0911	1.0918	2.3895
S3	2.8157	1.8290		3.7777	3.0581	3.0094	2.4135	2.3493	1.3443
H4	1.0941	2.1602	3.7777		1.7678	1.7742	2.5063	2.5089	3.9471
H5	1.0932	2.1697	3.0581	1.7678		1.7673	2.5315	3.0760	2.6885
H6	1.0919	2.1670	3.0094	1.7742	1.7673		3.0783	2.5136	3.3189
H7	2.1707	1.0911	2.4135	2.5063	2.5315	3.0783		1.7573	2.6575
H8	2.1636	1.0918	2.3493	2.5089	3.0760	2.5136	1.7573		3.2848
H9	2.9521	2.3895	1.3443	3.9471	2.6885	3.3189	2.6575	3.2848

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.062	C1	C2	H7	111.328
C1	C2	H8	110.719	C2	C1	H4	110.308
C2	C1	H5	111.121	C2	C1	H6	110.985
C2	S3	H9	96.509	S3	C2	H7	108.844
S3	C2	H8	104.230	H4	C1	H5	107.840
H4	C1	H6	108.514	H5	C1	H6	107.962
H7	C2	H8	107.222

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.310
2	C	-0.420
3	S	-0.044
4	H	0.121
5	H	0.121
6	H	0.141
7	H	0.163
8	H	0.161
9	H	0.068

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

	x	y	z	Total
	1.658	0.066	0.810	1.847
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.399	1.464	-0.830
y	1.464	-27.258	-1.796
z	-0.830	-1.796	-27.160

Traceless
	x	y	z
x	-2.190	1.464	-0.830
y	1.464	1.022	-1.796
z	-0.830	-1.796	1.168

Polar
3z²-r²	2.336
x²-y²	-2.141
xy	1.464
xz	-0.830
yz	-1.796

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

	x	y	z
x	7.386	0.432	0.083
y	0.432	5.494	-0.375
z	0.083	-0.375	5.246

<r²> (average value of r²) Å²

<r²>	84.225
(<r²>)^1/2	9.177

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: wB97X-D/6-311G**

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/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)