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/cc-pVTZ

	hartrees
Energy at 0K	-478.035481
Energy at 298.15K	-478.041672
HF Energy	-478.035481
Nuclear repulsion energy	107.565053

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	2999	23.15
2	A'	3088	2952	20.11
3	A'	3060	2925	20.06
4	A'	2751	2630	4.23
5	A'	1512	1445	2.90
6	A'	1500	1434	2.95
7	A'	1426	1364	4.10
8	A'	1305	1248	28.40
9	A'	1121	1071	1.65
10	A'	1007	963	3.76
11	A'	864	826	1.16
12	A'	686	656	1.24
13	A'	307	294	2.21
14	A"	3149	3010	25.78
15	A"	3125	2988	1.64
16	A"	1494	1429	9.20
17	A"	1274	1218	0.56
18	A"	1051	1005	0.27
19	A"	798	763	3.41
20	A"	228	218	1.43
21	A"	156	149	16.00

Unscaled Zero Point Vibrational Energy (zpe) 16518.5 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 15791.7 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/cc-pVTZ

A	B	C
0.96310	0.18212	0.16245

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.514	0.687	0.000
C2	0.000	0.828	0.000
S3	-0.755	-0.835	0.000
H4	1.978	1.673	0.000
H5	1.858	0.149	0.883
H6	1.858	0.149	-0.883
H7	-0.332	1.367	0.885
H8	-0.332	1.367	-0.885
H9	-2.035	-0.435	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5205	2.7318	1.0898	1.0898	1.0898	2.1570	2.1570	3.7224
C2	1.5205		1.8260	2.1507	2.1662	2.1662	1.0880	1.0880	2.3953
S3	2.7318	1.8260		3.7089	2.9282	2.9282	2.4106	2.4106	1.3416
H4	1.0898	2.1507	3.7089		1.7655	1.7655	2.4921	2.4921	4.5330
H5	1.0898	2.1662	2.9282	1.7655		1.7667	2.5058	3.0667	4.0347
H6	1.0898	2.1662	2.9282	1.7655	1.7667		3.0667	2.5058	4.0347
H7	2.1570	1.0880	2.4106	2.4921	2.5058	3.0667		1.7693	2.6330
H8	2.1570	1.0880	2.4106	2.4921	3.0667	2.5058	1.7693		2.6330
H9	3.7224	2.3953	1.3416	4.5330	4.0347	4.0347	2.6330	2.6330

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.095	C1	C2	H7	110.472
C1	C2	H8	110.472	C2	C1	H4	109.865
C2	C1	H5	111.098	C2	C1	H6	111.098
C2	S3	H9	97.072	S3	C2	H7	108.989
S3	C2	H8	108.989	H4	C1	H5	108.191
H4	C1	H6	108.191	H5	C1	H6	108.300
H7	C2	H8	108.792

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.265
2	C	-0.158
3	S	-0.175
4	H	0.093
5	H	0.098
6	H	0.098
7	H	0.106
8	H	0.106
9	H	0.097

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

	x	y	z	Total
	0.042	1.690	0.000	1.690
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.789	-0.222	0.000
y	-0.222	-28.084	0.000
z	0.000	0.000	-28.730

Traceless
	x	y	z
x	3.618	-0.222	0.000
y	-0.222	-1.324	0.000
z	0.000	0.000	-2.294

Polar
3z²-r²	-4.588
x²-y²	3.295
xy	-0.222
xz	0.000
yz	0.000

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

	x	y	z
x	7.240	0.884	0.000
y	0.884	6.843	0.000
z	0.000	0.000	5.209

<r²> (average value of r²) Å²

<r²>	83.139
(<r²>)^1/2	9.118

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-478.036411
Energy at 298.15K
HF Energy	-478.036411
Nuclear repulsion energy	107.329669

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/cc-pVTZ

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	3006	25.98	9.03	0.75	0.86
2	A	3125	2987	9.54	88.56	0.73	0.84
3	A	3117	2979	20.53	99.71	0.66	0.80
4	A	3083	2947	12.82	121.88	0.11	0.19
5	A	3048	2914	24.55	161.11	0.03	0.05
6	A	2730	2610	4.23	114.48	0.26	0.42
7	A	1505	1438	3.15	5.03	0.75	0.86
8	A	1498	1432	10.05	7.68	0.74	0.85
9	A	1488	1422	1.82	10.50	0.75	0.86
10	A	1422	1359	4.41	0.99	0.75	0.86
11	A	1318	1260	18.11	1.47	0.61	0.76
12	A	1289	1232	2.25	3.49	0.75	0.86
13	A	1129	1080	5.99	3.78	0.66	0.79
14	A	1076	1029	0.19	3.70	0.24	0.39
15	A	998	954	6.53	4.60	0.74	0.85
16	A	884	845	6.28	1.75	0.60	0.75
17	A	744	712	1.76	2.86	0.26	0.42
18	A	671	642	3.24	13.25	0.22	0.36
19	A	334	319	1.34	1.41	0.44	0.61
20	A	258	246	1.89	0.46	0.56	0.72
21	A	206	197	14.75	4.50	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 16532.5 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 15805.1 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/cc-pVTZ

A	B	C
0.97098	0.17608	0.16155

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.636	-0.350	-0.053
C2	0.496	0.643	0.091
S3	-1.161	-0.099	-0.080
H4	2.597	0.163	0.021
H5	1.598	-1.105	0.732
H6	1.589	-0.861	-1.014
H7	0.547	1.171	1.041
H8	0.534	1.393	-0.698
H9	-1.074	-0.928	0.972

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5184	2.8089	1.0915	1.0904	1.0892	2.1666	2.1604	2.9545
C2	1.5184		1.8238	2.1566	2.1633	2.1622	1.0883	1.0894	2.3889
S3	2.8089	1.8238		3.7691	3.0468	3.0029	2.4063	2.3422	1.3417
H4	1.0915	2.1566	3.7691		1.7642	1.7703	2.5017	2.5073	3.9459
H5	1.0904	2.1633	3.0468	1.7642		1.7628	2.5257	3.0688	2.6880
H6	1.0892	2.1622	3.0029	1.7703	1.7628		3.0715	2.5086	3.3224
H7	2.1666	1.0883	2.4063	2.5017	2.5257	3.0715		1.7528	2.6531
H8	2.1604	1.0894	2.3422	2.5073	3.0688	2.5086	1.7528		3.2806
H9	2.9545	2.3889	1.3417	3.9459	2.6880	3.3224	2.6531	3.2806

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.063	C1	C2	H7	111.370
C1	C2	H8	110.803	C2	C1	H4	110.375
C2	C1	H5	110.976	C2	C1	H6	110.967
C2	S3	H9	96.809	S3	C2	H7	108.801
S3	C2	H8	104.168	H4	C1	H5	107.911
H4	C1	H6	108.547	H5	C1	H6	107.958
H7	C2	H8	107.191

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.257
2	C	-0.164
3	S	-0.170
4	H	0.092
5	H	0.089
6	H	0.101
7	H	0.111
8	H	0.103
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
	1.558	0.129	0.702	1.714
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.973	1.312	-0.699
y	1.312	-26.978	-1.649
z	-0.699	-1.649	-26.808

Traceless
	x	y	z
x	-2.081	1.312	-0.699
y	1.312	0.913	-1.649
z	-0.699	-1.649	1.168

Polar
3z²-r²	2.336
x²-y²	-1.996
xy	1.312
xz	-0.699
yz	-1.649

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

	x	y	z
x	7.786	0.389	0.038
y	0.389	5.977	-0.272
z	0.038	-0.272	5.668

<r²> (average value of r²) Å²

<r²>	83.691
(<r²>)^1/2	9.148

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: wB97X-D/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)