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	-477.967237
Energy at 298.15K	-477.973407
HF Energy	-477.967237
Nuclear repulsion energy	107.212708

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	2998	23.24
2	A'	3102	2942	23.84
3	A'	3080	2922	20.21
4	A'	2751	2609	23.66
5	A'	1541	1462	3.10
6	A'	1527	1449	3.60
7	A'	1453	1379	5.26
8	A'	1336	1267	40.27
9	A'	1137	1078	2.74
10	A'	1019	967	3.54
11	A'	880	834	3.09
12	A'	692	657	1.41
13	A'	309	294	2.93
14	A"	3170	3007	31.30
15	A"	3149	2987	0.00
16	A"	1527	1448	9.09
17	A"	1292	1226	0.63
18	A"	1072	1017	0.26
19	A"	807	765	4.49
20	A"	239	227	1.05
21	A"	137	130	23.17

Unscaled Zero Point Vibrational Energy (zpe) 16691.3 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 15831.7 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
0.95768	0.18085	0.16136

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	0.689	0.000
C2	0.000	0.829	0.000
S3	-0.758	-0.838	0.000
H4	1.982	1.681	0.000
H5	1.866	0.150	0.888
H6	1.866	0.150	-0.888
H7	-0.330	1.375	0.888
H8	-0.330	1.375	-0.888
H9	-2.040	-0.432	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5252	2.7415	1.0946	1.0946	1.0946	2.1624	2.1624	3.7314
C2	1.5252		1.8313	2.1572	2.1745	2.1745	1.0934	1.0934	2.3985
S3	2.7415	1.8313		3.7218	2.9406	2.9406	2.4229	2.4229	1.3449
H4	1.0946	2.1572	3.7218		1.7731	1.7731	2.4950	2.4950	4.5433
H5	1.0946	2.1745	2.9406	1.7731		1.7751	2.5137	3.0776	4.0473
H6	1.0946	2.1745	2.9406	1.7731	1.7751		3.0776	2.5137	4.0473
H7	2.1624	1.0934	2.4229	2.4950	2.5137	3.0776		1.7760	2.6421
H8	2.1624	1.0934	2.4229	2.4950	3.0776	2.5137	1.7760		2.6421
H9	3.7314	2.3985	1.3449	4.5433	4.0473	4.0473	2.6421	2.6421

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.186	C1	C2	H7	110.245
C1	C2	H8	110.245	C2	C1	H4	109.764
C2	C1	H5	111.135	C2	C1	H6	111.135
C2	S3	H9	96.883	S3	C2	H7	109.267
S3	C2	H8	109.267	H4	C1	H5	108.176
H4	C1	H6	108.176	H5	C1	H6	108.356
H7	C2	H8	108.609

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.509
2	C	-0.442
3	S	-0.091
4	H	0.178
5	H	0.186
6	H	0.186
7	H	0.196
8	H	0.196
9	H	0.101

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

	x	y	z	Total
	-0.066	1.841	0.000	1.843
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.288	-0.201	0.000
y	-0.201	-28.122	0.000
z	0.000	0.000	-28.704

Traceless
	x	y	z
x	4.124	-0.201	0.000
y	-0.201	-1.626	0.000
z	0.000	0.000	-2.499

Polar
3z²-r²	-4.997
x²-y²	3.833
xy	-0.201
xz	0.000
yz	0.000

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

	x	y	z
x	6.184	0.779	0.000
y	0.779	5.839	0.000
z	0.000	0.000	4.489

<r²> (average value of r²) Å²

<r²>	83.489
(<r²>)^1/2	9.137

Conformer 2 (C1)

Jump to S1C1

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

	hartrees
Energy at 0K	-477.968214
Energy at 298.15K
HF Energy	-477.968214
Nuclear repulsion energy	106.982665

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	3169	3006	28.07	10.81	0.75	0.85
2	A	3151	2989	10.20	90.09	0.73	0.85
3	A	3140	2978	19.57	103.67	0.69	0.82
4	A	3102	2942	16.06	102.87	0.14	0.25
5	A	3068	2910	24.29	114.62	0.03	0.07
6	A	2738	2597	21.59	118.63	0.38	0.55
7	A	1534	1455	3.36	11.60	0.73	0.85
8	A	1529	1450	10.43	18.74	0.75	0.86
9	A	1516	1438	2.16	19.53	0.75	0.86
10	A	1449	1374	4.60	5.32	0.72	0.84
11	A	1344	1275	20.47	1.97	0.74	0.85
12	A	1305	1238	3.32	10.74	0.74	0.85
13	A	1149	1090	12.11	10.45	0.75	0.86
14	A	1091	1035	0.25	5.10	0.43	0.60
15	A	1010	958	6.86	6.66	0.75	0.86
16	A	896	850	10.07	5.09	0.74	0.85
17	A	755	717	2.12	3.40	0.44	0.61
18	A	677	642	4.27	15.43	0.29	0.45
19	A	337	320	1.99	1.27	0.45	0.62
20	A	268	254	3.23	0.68	0.70	0.83
21	A	220	209	20.84	5.41	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 16724.8 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 15863.4 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
0.96326	0.17515	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	-0.079
H4	2.604	0.165	0.021
H5	1.603	-1.111	0.734
H6	1.593	-0.863	-1.020
H7	0.555	1.177	1.045
H8	0.540	1.399	-0.700
H9	-1.058	-0.952	0.955

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5234	2.8170	1.0959	1.0953	1.0937	2.1725	2.1659	2.9425
C2	1.5234		1.8295	2.1622	2.1730	2.1705	1.0935	1.0939	2.3908
S3	2.8170	1.8295		3.7800	3.0583	3.0134	2.4188	2.3538	1.3447
H4	1.0959	2.1622	3.7800		1.7708	1.7778	2.5041	2.5106	3.9406
H5	1.0953	2.1730	3.0583	1.7708		1.7713	2.5352	3.0803	2.6754
H6	1.0937	2.1705	3.0134	1.7778	1.7713		3.0824	2.5156	3.3071
H7	2.1725	1.0935	2.4188	2.5041	2.5352	3.0824		1.7598	2.6721
H8	2.1659	1.0939	2.3538	2.5106	3.0803	2.5156	1.7598		3.2898
H9	2.9425	2.3908	1.3447	3.9406	2.6754	3.3071	2.6721	3.2898

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.005	C1	C2	H7	111.172
C1	C2	H8	110.615	C2	C1	H4	110.204
C2	C1	H5	111.101	C2	C1	H6	110.997
C2	S3	H9	96.541	S3	C2	H7	109.081
S3	C2	H8	104.423	H4	C1	H5	107.826
H4	C1	H6	108.569	H5	C1	H6	108.037
H7	C2	H8	107.129

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.487
2	C	-0.456
3	S	-0.086
4	H	0.172
5	H	0.168
6	H	0.187
7	H	0.199
8	H	0.203
9	H	0.101

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

	x	y	z	Total
	1.690	0.050	0.827	1.882
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.005	1.421	-0.864
y	1.421	-26.674	-1.728
z	-0.864	-1.728	-26.775

Traceless
	x	y	z
x	-2.280	1.421	-0.864
y	1.421	1.216	-1.728
z	-0.864	-1.728	1.064

Polar
3z²-r²	2.129
x²-y²	-2.330
xy	1.421
xz	-0.864
yz	-1.728

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

	x	y	z
x	6.597	0.453	0.034
y	0.453	5.097	-0.337
z	0.034	-0.337	4.896

<r²> (average value of r²) Å²

<r²>	84.023
(<r²>)^1/2	9.166

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)