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 mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-478.027770
Energy at 298.15K	-478.033965
HF Energy	-478.027770
Nuclear repulsion energy	107.172462

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3015	20.66
2	A'	3088	2959	21.08
3	A'	3062	2934	20.36
4	A'	2703	2590	3.42
5	A'	1479	1417	2.74
6	A'	1467	1406	2.43
7	A'	1394	1336	5.05
8	A'	1286	1232	29.94
9	A'	1115	1069	1.02
10	A'	1007	965	4.44
11	A'	855	819	0.79
12	A'	687	658	1.58
13	A'	303	291	2.23
14	A"	3159	3028	23.00
15	A"	3136	3006	0.54
16	A"	1468	1407	9.46
17	A"	1260	1207	0.48
18	A"	1038	994	0.31
19	A"	784	751	3.44
20	A"	251	240	0.46
21	A"	151	144	15.28

Unscaled Zero Point Vibrational Energy (zpe) 16418.4 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 15733.7 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.95601	0.18111	0.16158

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.514	0.696	0.000
C2	0.000	0.831	0.000
S3	-0.754	-0.841	0.000
H4	1.978	1.691	0.000
H5	1.864	0.157	0.889
H6	1.864	0.157	-0.889
H7	-0.337	1.373	0.891
H8	-0.337	1.373	-0.891
H9	-2.048	-0.446	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5201	2.7403	1.0973	1.0970	1.0970	2.1628	2.1628	3.7412
C2	1.5201		1.8343	2.1567	2.1723	2.1723	1.0958	1.0958	2.4138
S3	2.7403	1.8343		3.7249	2.9398	2.9398	2.4227	2.4227	1.3532
H4	1.0973	2.1567	3.7249		1.7764	1.7764	2.5006	2.5006	4.5581
H5	1.0970	2.1723	2.9398	1.7764		1.7779	2.5144	3.0806	4.0573
H6	1.0970	2.1723	2.9398	1.7764	1.7779		3.0806	2.5144	4.0573
H7	2.1628	1.0958	2.4227	2.5006	2.5144	3.0806		1.7817	2.6515
H8	2.1628	1.0958	2.4227	2.5006	3.0806	2.5144	1.7817		2.6515
H9	3.7412	2.4138	1.3532	4.5581	4.0573	4.0573	2.6515	2.6515

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.198	C1	C2	H7	110.492
C1	C2	H8	110.492	C2	C1	H4	109.914
C2	C1	H5	111.176	C2	C1	H6	111.176
C2	S3	H9	97.298	S3	C2	H7	108.925
S3	C2	H8	108.925	H4	C1	H5	108.101
H4	C1	H6	108.101	H5	C1	H6	108.264
H7	C2	H8	108.772

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.397
2	C	0.141
3	S	0.055
4	H	-0.112
5	H	-0.109
6	H	-0.109
7	H	-0.182
8	H	-0.182
9	H	0.099

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

	x	y	z	Total
	0.093	1.721	0.000	1.723
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.005	-0.256	0.000
y	-0.256	-28.272	0.000
z	0.000	0.000	-29.082

Traceless
	x	y	z
x	3.672	-0.256	0.000
y	-0.256	-1.228	0.000
z	0.000	0.000	-2.443

Polar
3z²-r²	-4.887
x²-y²	3.266
xy	-0.256
xz	0.000
yz	0.000

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

	x	y	z
x	7.885	0.927	0.000
y	0.927	7.506	0.000
z	0.000	0.000	6.382

<r²> (average value of r²) Å²

<r²>	83.704
(<r²>)^1/2	9.149

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-478.028559
Energy at 298.15K	-478.034870
HF Energy	-478.028559
Nuclear repulsion energy	106.924519

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3029	23.85
2	A	3139	3008	8.51
3	A	3131	3001	19.31
4	A	3089	2960	13.95
5	A	3055	2927	25.78
6	A	2702	2589	3.31
7	A	1474	1412	2.73
8	A	1466	1405	10.41
9	A	1453	1393	1.40
10	A	1393	1334	5.30
11	A	1293	1239	18.09
12	A	1270	1217	4.05
13	A	1116	1070	4.74
14	A	1072	1027	1.04
15	A	995	953	7.19
16	A	865	829	5.53
17	A	734	703	1.75
18	A	670	642	3.74
19	A	329	316	1.18
20	A	260	250	1.58
21	A	212	203	13.65

Unscaled Zero Point Vibrational Energy (zpe) 16438.4 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 15752.9 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.96364	0.17500	0.16069

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.639	-0.351	-0.054
C2	0.500	0.642	0.092
S3	-1.165	-0.099	-0.081
H4	2.606	0.166	0.014
H5	1.606	-1.109	0.740
H6	1.587	-0.869	-1.019
H7	0.552	1.175	1.049
H8	0.537	1.398	-0.702
H9	-1.086	-0.927	0.987

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5179	2.8151	1.0990	1.0973	1.0961	2.1740	2.1665	2.9729
C2	1.5179		1.8309	2.1605	2.1695	2.1676	1.0962	1.0973	2.4041
S3	2.8151	1.8309		3.7815	3.0611	3.0076	2.4182	2.3505	1.3538
H4	1.0990	2.1605	3.7815		1.7751	1.7818	2.5117	2.5123	3.9714
H5	1.0973	2.1695	3.0611	1.7751		1.7745	2.5342	3.0829	2.7093
H6	1.0961	2.1676	3.0076	1.7818	1.7745		3.0859	2.5182	3.3423
H7	2.1740	1.0962	2.4182	2.5117	2.5342	3.0859		1.7652	2.6659
H8	2.1665	1.0973	2.3505	2.5123	3.0829	2.5182	1.7652		3.3008
H9	2.9729	2.4041	1.3538	3.9714	2.7093	3.3423	2.6659	3.3008

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.085	C1	C2	H7	111.514
C1	C2	H8	110.847	C2	C1	H4	110.267
C2	C1	H5	111.087	C2	C1	H6	111.005
C2	S3	H9	96.888	S3	C2	H7	108.805
S3	C2	H8	103.948	H4	C1	H5	107.842
H4	C1	H6	108.534	H5	C1	H6	107.996
H7	C2	H8	107.171

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.456
2	C	-0.096
3	S	0.106
4	H	-0.125
5	H	-0.132
6	H	-0.091
7	H	-0.134
8	H	-0.085
9	H	0.099

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

	x	y	z	Total
	1.602	0.154	0.689	1.750
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.223	1.330	-0.655
y	1.330	-27.270	-1.730
z	-0.655	-1.730	-27.000

Traceless
	x	y	z
x	-2.088	1.330	-0.655
y	1.330	0.841	-1.730
z	-0.655	-1.730	1.247

Polar
3z²-r²	2.494
x²-y²	-1.953
xy	1.330
xz	-0.655
yz	-1.730

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

	x	y	z
x	8.611	0.227	-0.058
y	0.227	6.855	0.011
z	-0.058	0.011	6.419

<r²> (average value of r²) Å²

<r²>	84.275
(<r²>)^1/2	9.180

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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: mPW1PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)