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/Def2TZVPP

	hartrees
Energy at 0K	-477.849164
Energy at 298.15K
HF Energy	-477.673070
Nuclear repulsion energy	107.612586

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3132	22.39
2	A'	3082	3082	20.63
3	A'	3059	3059	19.39
4	A'	2717	2717	3.91
5	A'	1517	1517	2.23
6	A'	1504	1504	2.83
7	A'	1425	1425	3.28
8	A'	1309	1309	30.59
9	A'	1120	1120	1.36
10	A'	1002	1002	2.93
11	A'	868	868	0.93
12	A'	682	682	1.09
13	A'	305	305	1.96
14	A"	3144	3144	26.17
15	A"	3121	3121	0.31
16	A"	1507	1507	8.87
17	A"	1279	1279	0.47
18	A"	1053	1053	0.63
19	A"	797	797	2.99
20	A"	254	254	1.35
21	A"	176	176	14.83

Unscaled Zero Point Vibrational Energy (zpe) 16525.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16525.8 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 B2PLYP/Def2TZVPP

A	B	C
0.95853	0.18265	0.16272

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

Geometric Data calculated at B2PLYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.515	0.683	0.000
C2	0.000	0.831	0.000
S3	-0.756	-0.834	0.000
H4	1.987	1.664	0.000
H5	1.855	0.142	0.882
H6	1.855	0.142	-0.882
H7	-0.331	1.372	0.883
H8	-0.331	1.372	-0.883
H9	-2.034	-0.440	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5222	2.7306	1.0890	1.0889	1.0889	2.1589	2.1589	3.7224
C2	1.5222		1.8279	2.1550	2.1663	2.1663	1.0873	1.0873	2.3982
S3	2.7306	1.8279		3.7100	2.9234	2.9234	2.4135	2.4135	1.3377
H4	1.0890	2.1550	3.7100		1.7640	1.7640	2.4977	2.4977	4.5385
H5	1.0889	2.1663	2.9234	1.7640		1.7639	2.5077	3.0667	4.0301
H6	1.0889	2.1663	2.9234	1.7640	1.7639		3.0667	2.5077	4.0301
H7	2.1589	1.0873	2.4135	2.4977	2.5077	3.0667		1.7666	2.6388
H8	2.1589	1.0873	2.4135	2.4977	3.0667	2.5077	1.7666		2.6388
H9	3.7224	2.3982	1.3377	4.5385	4.0301	4.0301	2.6388	2.6388

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.852	C1	C2	H7	110.542
C1	C2	H8	110.542	C2	C1	H4	110.134
C2	C1	H5	111.040	C2	C1	H6	111.040
C2	S3	H9	97.291	S3	C2	H7	109.109
S3	C2	H8	109.109	H4	C1	H5	108.175
H4	C1	H6	108.175	H5	C1	H6	108.175
H7	C2	H8	108.660

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.245
2	C	-0.134
3	S	-0.165
4	H	0.082
5	H	0.094
6	H	0.094
7	H	0.095
8	H	0.095
9	H	0.084

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

	x	y	z	Total
	0.045	1.616	0.000	1.616
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.276	-0.240	0.000
y	-0.240	-28.382	0.000
z	0.000	0.000	-29.070

Traceless
	x	y	z
x	3.450	-0.240	0.000
y	-0.240	-1.208	0.000
z	0.000	0.000	-2.242

Polar
3z²-r²	-4.483
x²-y²	3.106
xy	-0.240
xz	0.000
yz	0.000

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

	x	y	z
x	7.302	0.915	0.000
y	0.915	6.945	0.000
z	0.000	0.000	5.361

<r²> (average value of r²) Å²

<r²>	83.263
(<r²>)^1/2	9.125

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/Def2TZVPP

	hartrees
Energy at 0K	-477.849965
Energy at 298.15K
HF Energy	-477.673759
Nuclear repulsion energy	107.313685

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/Def2TZVPP

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	3145	3145	25.73	10.18	0.75	0.86
2	A	3123	3123	11.98	77.95	0.74	0.85
3	A	3116	3116	17.50	102.52	0.68	0.81
4	A	3081	3081	12.98	126.13	0.10	0.18
5	A	3052	3052	25.22	169.72	0.03	0.07
6	A	2714	2714	3.66	111.49	0.25	0.40
7	A	1511	1511	2.60	4.57	0.75	0.85
8	A	1504	1504	9.40	7.64	0.75	0.85
9	A	1490	1490	1.46	11.21	0.75	0.86
10	A	1424	1424	3.26	0.62	0.73	0.85
11	A	1317	1317	18.57	1.35	0.61	0.76
12	A	1292	1292	2.96	3.58	0.73	0.85
13	A	1131	1131	6.66	3.35	0.66	0.80
14	A	1074	1074	0.25	4.27	0.19	0.32
15	A	994	994	5.96	4.85	0.72	0.84
16	A	882	882	5.44	1.43	0.49	0.65
17	A	743	743	1.57	2.69	0.24	0.39
18	A	665	665	2.89	12.16	0.24	0.39
19	A	330	330	1.37	1.29	0.43	0.60
20	A	260	260	1.88	0.42	0.54	0.70
21	A	213	213	13.19	3.28	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 16530.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16530.4 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 B2PLYP/Def2TZVPP

A	B	C
0.97081	0.17590	0.16140

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

Geometric Data calculated at B2PLYP/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.638	-0.350	-0.052
C2	0.495	0.643	0.090
S3	-1.162	-0.100	-0.080
H4	2.598	0.162	0.020
H5	1.599	-1.103	0.734
H6	1.589	-0.863	-1.011
H7	0.548	1.175	1.037
H8	0.533	1.391	-0.701
H9	-1.077	-0.916	0.977

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5203	2.8107	1.0909	1.0892	1.0880	2.1678	2.1616	2.9580
C2	1.5203		1.8245	2.1586	2.1634	2.1625	1.0877	1.0889	2.3859
S3	2.8107	1.8245		3.7707	3.0475	3.0026	2.4084	2.3413	1.3383
H4	1.0909	2.1586	3.7707		1.7630	1.7691	2.5031	2.5096	3.9481
H5	1.0892	2.1634	3.0475	1.7630		1.7609	2.5264	3.0681	2.6930
H6	1.0880	2.1625	3.0026	1.7691	1.7609		3.0709	2.5086	3.3261
H7	2.1678	1.0877	2.4084	2.5031	2.5264	3.0709		1.7516	2.6493
H8	2.1616	1.0889	2.3413	2.5096	3.0681	2.5086	1.7516		3.2758
H9	2.9580	2.3859	1.3383	3.9481	2.6930	3.3261	2.6493	3.2758

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.038	C1	C2	H7	111.369
C1	C2	H8	110.791	C2	C1	H4	110.434
C2	C1	H5	110.914	C2	C1	H6	110.920
C2	S3	H9	96.734	S3	C2	H7	108.942
S3	C2	H8	104.082	H4	C1	H5	107.934
H4	C1	H6	108.577	H5	C1	H6	107.958
H7	C2	H8	107.171

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.229
2	C	-0.121
3	S	-0.163
4	H	0.080
5	H	0.073
6	H	0.089
7	H	0.096
8	H	0.096
9	H	0.079

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

	x	y	z	Total
	1.475	0.137	0.664	1.623
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.343	1.298	-0.647
y	1.298	-27.403	-1.637
z	-0.647	-1.637	-27.116

Traceless
	x	y	z
x	-2.083	1.298	-0.647
y	1.298	0.826	-1.637
z	-0.647	-1.637	1.257

Polar
3z²-r²	2.514
x²-y²	-1.940
xy	1.298
xz	-0.647
yz	-1.637

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

	x	y	z
x	7.926	0.388	0.040
y	0.388	6.069	-0.236
z	0.040	-0.236	5.743

<r²> (average value of r²) Å²

<r²>	83.971
(<r²>)^1/2	9.164

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B2PLYP/Def2TZVPP

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/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)