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 B97D3/cc-pVTZ

	hartrees
Energy at 0K	-478.031190
Energy at 298.15K	-478.037363
HF Energy	-478.031190
Nuclear repulsion energy	106.861166

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3052	3009	28.96
2	A'	3002	2960	25.18
3	A'	2983	2941	24.31
4	A'	2632	2596	7.71
5	A'	1477	1456	1.93
6	A'	1461	1441	2.18
7	A'	1386	1367	2.77
8	A'	1269	1251	33.33
9	A'	1089	1074	1.04
10	A'	971	958	4.60
11	A'	841	829	0.68
12	A'	641	632	1.89
13	A'	298	294	2.19
14	A"	3065	3022	37.08
15	A"	3040	2997	0.05
16	A"	1466	1445	7.77
17	A"	1245	1227	0.51
18	A"	1023	1009	0.33
19	A"	778	768	3.39
20	A"	245	242	0.83
21	A"	175	173	13.88

Unscaled Zero Point Vibrational Energy (zpe) 16069.7 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 15844.7 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 B97D3/cc-pVTZ

A	B	C
0.95070	0.17963	0.16020

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.519	0.702	0.000
C2	0.000	0.837	0.000
S3	-0.757	-0.847	0.000
H4	1.984	1.693	0.000
H5	1.867	0.162	0.886
H6	1.867	0.162	-0.886
H7	-0.342	1.375	0.889
H8	-0.342	1.375	-0.889
H9	-2.044	-0.445	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5250	2.7529	1.0952	1.0946	1.0946	2.1689	2.1689	3.7429
C2	1.5250		1.8467	2.1612	2.1744	2.1744	1.0932	1.0932	2.4127
S3	2.7529	1.8467		3.7373	2.9476	2.9476	2.4288	2.4288	1.3488
H4	1.0952	2.1612	3.7373		1.7731	1.7731	2.5102	2.5102	4.5606
H5	1.0946	2.1744	2.9476	1.7731		1.7727	2.5197	3.0821	4.0559
H6	1.0946	2.1744	2.9476	1.7731	1.7727		3.0821	2.5197	4.0559
H7	2.1689	1.0932	2.4288	2.5102	2.5197	3.0821		1.7771	2.6454
H8	2.1689	1.0932	2.4288	2.5102	3.0821	2.5197	1.7771		2.6454
H9	3.7429	2.4127	1.3488	4.5606	4.0559	4.0559	2.6454	2.6454

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.094	C1	C2	H7	110.784
C1	C2	H8	110.784	C2	C1	H4	110.057
C2	C1	H5	111.136	C2	C1	H6	111.136
C2	S3	H9	96.825	S3	C2	H7	108.691
S3	C2	H8	108.691	H4	C1	H5	108.133
H4	C1	H6	108.133	H5	C1	H6	108.136
H7	C2	H8	108.745

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.252
2	C	-0.138
3	S	-0.155
4	H	0.088
5	H	0.094
6	H	0.094
7	H	0.099
8	H	0.099
9	H	0.072

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

	x	y	z	Total
	0.082	1.639	0.000	1.641
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.055	-0.254	0.000
y	-0.254	-28.132	0.000
z	0.000	0.000	-28.823

Traceless
	x	y	z
x	3.422	-0.254	0.000
y	-0.254	-1.193	0.000
z	0.000	0.000	-2.229

Polar
3z²-r²	-4.458
x²-y²	3.077
xy	-0.254
xz	0.000
yz	0.000

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

	x	y	z
x	7.545	0.958	0.000
y	0.958	7.084	0.000
z	0.000	0.000	5.336

<r²> (average value of r²) Å²

<r²>	84.095
(<r²>)^1/2	9.170

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-478.032209
Energy at 298.15K	-478.038437
HF Energy	-478.032209
Nuclear repulsion energy	106.639771

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3069	3026	34.88
2	A	3046	3003	15.01
3	A	3037	2995	22.40
4	A	3005	2963	16.17
5	A	2975	2933	33.45
6	A	2628	2591	7.12
7	A	1472	1451	2.10
8	A	1462	1442	8.59
9	A	1450	1430	1.01
10	A	1383	1364	2.69
11	A	1276	1258	19.48
12	A	1255	1238	4.36
13	A	1099	1084	5.62
14	A	1042	1027	0.19
15	A	959	946	7.66
16	A	859	847	5.12
17	A	726	716	1.82
18	A	626	617	4.06
19	A	323	318	1.33
20	A	255	251	1.51
21	A	196	193	13.09

Unscaled Zero Point Vibrational Energy (zpe) 16071.1 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 15846.2 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 B97D3/cc-pVTZ

A	B	C
0.96032	0.17363	0.15933

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.646	-0.353	-0.054
C2	0.504	0.647	0.091
S3	-1.171	-0.100	-0.080
H4	2.613	0.161	0.013
H5	1.609	-1.107	0.739
H6	1.592	-0.871	-1.015
H7	0.554	1.178	1.045
H8	0.538	1.399	-0.703
H9	-1.073	-0.931	0.978

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5240	2.8280	1.0970	1.0948	1.0935	2.1774	2.1717	2.9649
C2	1.5240		1.8417	2.1655	2.1713	2.1706	1.0933	1.0942	2.4009
S3	2.8280	1.8417		3.7939	3.0676	3.0175	2.4237	2.3570	1.3491
H4	1.0970	2.1655	3.7939		1.7724	1.7787	2.5174	2.5201	3.9635
H5	1.0948	2.1713	3.0676	1.7724		1.7698	2.5347	3.0828	2.6980
H6	1.0935	2.1706	3.0175	1.7787	1.7698		3.0856	2.5225	3.3286
H7	2.1774	1.0933	2.4237	2.5174	2.5347	3.0856		1.7621	2.6649
H8	2.1717	1.0942	2.3570	2.5201	3.0828	2.5225	1.7621		3.2942
H9	2.9649	2.4009	1.3491	3.9635	2.6980	3.3286	2.6649	3.2942

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.997	C1	C2	H7	111.533
C1	C2	H8	111.017	C2	C1	H4	110.357
C2	C1	H5	110.949	C2	C1	H6	110.974
C2	S3	H9	96.382	S3	C2	H7	108.639
S3	C2	H8	103.868	H4	C1	H5	107.929
H4	C1	H6	108.580	H5	C1	H6	107.947
H7	C2	H8	107.321

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.246
2	C	-0.144
3	S	-0.152
4	H	0.085
5	H	0.086
6	H	0.098
7	H	0.103
8	H	0.098
9	H	0.072

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

	x	y	z	Total
	1.511	0.142	0.657	1.654
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.059	1.246	-0.627
y	1.246	-27.124	-1.609
z	-0.627	-1.609	-26.931

Traceless
	x	y	z
x	-2.032	1.246	-0.627
y	1.246	0.871	-1.609
z	-0.627	-1.609	1.161

Polar
3z²-r²	2.321
x²-y²	-1.935
xy	1.246
xz	-0.627
yz	-1.609

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

	x	y	z
x	8.211	0.380	0.030
y	0.380	6.151	-0.270
z	0.030	-0.270	5.815

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All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B97D3/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: B97D3/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)