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/Def2TZVPP

	hartrees
Energy at 0K	-478.033941
Energy at 298.15K
HF Energy	-478.033941
Nuclear repulsion energy	107.738238

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3001	21.35
2	A'	3088	2950	19.71
3	A'	3062	2925	19.09
4	A'	2760	2637	3.77
5	A'	1510	1442	3.08
6	A'	1498	1431	3.15
7	A'	1425	1361	4.28
8	A'	1306	1248	27.32
9	A'	1122	1071	1.57
10	A'	1009	963	3.30
11	A'	868	829	1.08
12	A'	691	660	0.99
13	A'	308	295	2.12
14	A"	3151	3010	24.15
15	A"	3127	2987	1.08
16	A"	1493	1426	9.84
17	A"	1273	1216	0.54
18	A"	1052	1005	0.41
19	A"	798	762	3.49
20	A"	232	222	2.81
21	A"	175	167	14.52

Unscaled Zero Point Vibrational Energy (zpe) 16544.7 cm^-1
Scaled (by 0.9552) Zero Point Vibrational Energy (zpe) 15803.5 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/Def2TZVPP

A	B	C
0.96358	0.18296	0.16314

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

Geometric Data calculated at wB97X-D/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.514	0.684	0.000
C2	0.000	0.826	0.000
S3	-0.755	-0.832	0.000
H4	1.982	1.668	0.000
H5	1.858	0.145	0.883
H6	1.858	0.145	-0.883
H7	-0.331	1.367	0.884
H8	-0.331	1.367	-0.884
H9	-2.034	-0.437	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5203	2.7285	1.0901	1.0903	1.0903	2.1571	2.1571	3.7205
C2	1.5203		1.8216	2.1534	2.1668	2.1668	1.0885	1.0885	2.3941
S3	2.7285	1.8216		3.7069	2.9262	2.9262	2.4078	2.4078	1.3382
H4	1.0901	2.1534	3.7069		1.7651	1.7651	2.4945	2.4945	4.5341
H5	1.0903	2.1668	2.9262	1.7651		1.7665	2.5073	3.0676	4.0330
H6	1.0903	2.1668	2.9262	1.7651	1.7665		3.0676	2.5073	4.0330
H7	2.1571	1.0885	2.4078	2.4945	2.5073	3.0676		1.7684	2.6337
H8	2.1571	1.0885	2.4078	2.4945	3.0676	2.5073	1.7684		2.6337
H9	3.7205	2.3941	1.3382	4.5341	4.0330	4.0330	2.6337	2.6337

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.132	C1	C2	H7	110.463
C1	C2	H8	110.463	C2	C1	H4	110.065
C2	C1	H5	111.127	C2	C1	H6	111.127
C2	S3	H9	97.341	S3	C2	H7	109.056
S3	C2	H8	109.056	H4	C1	H5	108.100
H4	C1	H6	108.100	H5	C1	H6	108.211
H7	C2	H8	108.642

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.229
2	C	-0.123
3	S	-0.189
4	H	0.080
5	H	0.088
6	H	0.088
7	H	0.092
8	H	0.092
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
	0.045	1.672	0.000	1.673
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.822	-0.240	0.000
y	-0.240	-28.074	0.000
z	0.000	0.000	-28.728

Traceless
	x	y	z
x	3.579	-0.240	0.000
y	-0.240	-1.299	0.000
z	0.000	0.000	-2.280

Polar
3z²-r²	-4.560
x²-y²	3.252
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	7.260	0.892	0.000
y	0.892	6.919	0.000
z	0.000	0.000	5.372

<r²> (average value of r²) Å²

<r²>	82.900
(<r²>)^1/2	9.105

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/Def2TZVPP

	hartrees
Energy at 0K	-478.034881
Energy at 298.15K
HF Energy	-478.034881
Nuclear repulsion energy	107.486402

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/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	3147	3006	24.23	9.51	0.75	0.86
2	A	3127	2987	11.51	81.57	0.73	0.84
3	A	3120	2980	16.20	102.95	0.68	0.81
4	A	3083	2945	12.67	124.59	0.10	0.18
5	A	3050	2914	23.64	164.41	0.03	0.05
6	A	2740	2617	3.74	112.69	0.25	0.40
7	A	1503	1436	3.44	4.68	0.75	0.86
8	A	1497	1430	10.51	7.59	0.75	0.85
9	A	1486	1419	2.06	10.79	0.75	0.86
10	A	1421	1358	4.53	0.83	0.75	0.86
11	A	1319	1260	17.05	1.31	0.58	0.73
12	A	1289	1232	2.26	3.82	0.73	0.85
13	A	1131	1080	6.33	3.21	0.65	0.79
14	A	1077	1029	0.23	4.00	0.20	0.33
15	A	1000	955	6.25	4.39	0.73	0.85
16	A	887	847	6.17	1.43	0.51	0.68
17	A	745	712	1.88	2.96	0.24	0.38
18	A	675	645	2.71	12.04	0.24	0.39
19	A	335	320	1.31	1.29	0.42	0.59
20	A	259	247	1.77	0.35	0.56	0.72
21	A	204	195	14.61	3.29	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 16547.7 cm^-1
Scaled (by 0.9552) Zero Point Vibrational Energy (zpe) 15806.3 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/Def2TZVPP

A	B	C
0.97348	0.17665	0.16209

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

Geometric Data calculated at wB97X-D/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.635	-0.348	-0.053
C2	0.492	0.641	0.090
S3	-1.159	-0.100	-0.080
H4	2.595	0.166	0.024
H5	1.596	-1.105	0.731
H6	1.591	-0.858	-1.015
H7	0.545	1.172	1.040
H8	0.531	1.392	-0.698
H9	-1.073	-0.925	0.971

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5186	2.8050	1.0917	1.0907	1.0895	2.1662	2.1600	2.9516
C2	1.5186		1.8173	2.1575	2.1634	2.1628	1.0889	1.0900	2.3821
S3	2.8050	1.8173		3.7648	3.0428	3.0020	2.4028	2.3376	1.3389
H4	1.0917	2.1575	3.7648		1.7645	1.7705	2.4995	2.5077	3.9418
H5	1.0907	2.1634	3.0428	1.7645		1.7631	2.5271	3.0688	2.6856
H6	1.0895	2.1628	3.0020	1.7705	1.7631		3.0718	2.5079	3.3233
H7	2.1662	1.0889	2.4028	2.4995	2.5271	3.0718		1.7520	2.6488
H8	2.1600	1.0900	2.3376	2.5077	3.0688	2.5079	1.7520		3.2752
H9	2.9516	2.3821	1.3389	3.9418	2.6856	3.3233	2.6488	3.2752

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.162	C1	C2	H7	111.289
C1	C2	H8	110.716	C2	C1	H4	110.419
C2	C1	H5	110.956	C2	C1	H6	110.981
C2	S3	H9	96.837	S3	C2	H7	108.954
S3	C2	H8	104.226	H4	C1	H5	107.900
H4	C1	H6	108.530	H5	C1	H6	107.946
H7	C2	H8	107.046

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.222
2	C	-0.104
3	S	-0.187
4	H	0.081
5	H	0.070
6	H	0.084
7	H	0.092
8	H	0.091
9	H	0.094

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

	x	y	z	Total
	1.535	0.135	0.688	1.688
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.985	1.302	-0.683
y	1.302	-26.989	-1.646
z	-0.683	-1.646	-26.795

Traceless
	x	y	z
x	-2.093	1.302	-0.683
y	1.302	0.900	-1.646
z	-0.683	-1.646	1.193

Polar
3z²-r²	2.385
x²-y²	-1.995
xy	1.302
xz	-0.683
yz	-1.646

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

	x	y	z
x	7.847	0.386	0.048
y	0.386	6.064	-0.241
z	0.048	-0.241	5.746

<r²> (average value of r²) Å²

<r²>	83.503
(<r²>)^1/2	9.138

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: wB97X-D/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: wB97X-D/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)