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 HF/3-21G

	hartrees
Energy at 0K	-474.347255
Energy at 298.15K	-474.353617
HF Energy	-474.347255
Nuclear repulsion energy	105.767894

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 HF/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3276	2967	35.84
2	A'	3261	2953	0.20
3	A'	3207	2904	19.39
4	A'	2621	2374	34.01
5	A'	1672	1514	4.30
6	A'	1645	1490	6.55
7	A'	1581	1432	7.66
8	A'	1432	1297	52.85
9	A'	1204	1090	4.17
10	A'	1039	940	8.08
11	A'	907	822	6.01
12	A'	659	597	7.82
13	A'	328	297	4.77
14	A"	3333	3018	14.68
15	A"	3278	2968	10.26
16	A"	1667	1509	9.40
17	A"	1407	1274	0.64
18	A"	1149	1041	0.14
19	A"	864	783	5.61
20	A"	261	236	1.13
21	A"	180	163	32.16

Unscaled Zero Point Vibrational Energy (zpe) 17485.1 cm^-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 15834.5 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 HF/3-21G

A	B	C
0.93769	0.17442	0.15557

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

Geometric Data calculated at HF/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.526	0.733	0.000
C2	0.000	0.870	0.000
S3	-0.756	-0.874	0.000
H4	1.981	1.717	0.000
H5	1.862	0.199	0.879
H6	1.862	0.199	-0.879
H7	-0.348	1.381	0.883
H8	-0.348	1.381	-0.883
H9	-2.062	-0.519	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5317	2.7910	1.0844	1.0826	1.0826	2.1698	2.1698	3.8000
C2	1.5317		1.9006	2.1548	2.1655	2.1655	1.0780	1.0780	2.4863
S3	2.7910	1.9006		3.7693	2.9627	2.9627	2.4556	2.4556	1.3531
H4	1.0844	2.1548	3.7693		1.7589	1.7589	2.5134	2.5134	4.6207
H5	1.0826	2.1655	2.9627	1.7589		1.7588	2.5055	3.0635	4.0847
H6	1.0826	2.1655	2.9627	1.7589	1.7588		3.0635	2.5055	4.0847
H7	2.1698	1.0780	2.4556	2.5134	2.5055	3.0635		1.7669	2.7073
H8	2.1698	1.0780	2.4556	2.5134	3.0635	2.5055	1.7669		2.7073
H9	3.8000	2.4863	1.3531	4.6207	4.0847	4.0847	2.7073	2.7073

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.332	C1	C2	H7	111.308
C1	C2	H8	111.308	C2	C1	H4	109.729
C2	C1	H5	110.683	C2	C1	H6	110.683
C2	S3	H9	98.258	S3	C2	H7	107.838
S3	C2	H8	107.838	H4	C1	H5	108.520
H4	C1	H6	108.520	H5	C1	H6	108.646
H7	C2	H8	110.074

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.596
2	C	-0.659
3	S	0.016
4	H	0.219
5	H	0.227
6	H	0.227
7	H	0.251
8	H	0.251
9	H	0.064

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

	x	y	z	Total
	-0.080	2.191	0.000	2.192
CHELPG	-0.096	2.131	0.000	2.133
AIM
ESP	-0.060	2.184	0.000	2.185

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.072	-0.141	0.000
y	-0.141	-29.633	0.000
z	0.000	0.000	-29.462

Traceless
	x	y	z
x	4.476	-0.141	0.000
y	-0.141	-2.366	0.000
z	0.000	0.000	-2.110

Polar
3z²-r²	-4.219
x²-y²	4.561
xy	-0.141
xz	0.000
yz	0.000

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

	x	y	z
x	6.144	1.020	0.000
y	1.020	5.772	0.000
z	0.000	0.000	3.670

<r²> (average value of r²) Å²

<r²>	86.190
(<r²>)^1/2	9.284

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/3-21G

	hartrees
Energy at 0K	-474.347903
Energy at 298.15K	-474.354341
HF Energy	-474.347903
Nuclear repulsion energy	105.610516

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 HF/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3329	3015	10.21
2	A	3281	2971	17.38
3	A	3272	2963	21.62
4	A	3252	2945	8.99
5	A	3200	2898	22.23
6	A	2621	2374	28.91
7	A	1669	1511	3.72
8	A	1665	1508	11.65
9	A	1640	1485	6.50
10	A	1581	1432	6.61
11	A	1431	1296	25.97
12	A	1412	1279	4.78
13	A	1220	1105	13.89
14	A	1166	1056	2.57
15	A	1027	930	8.13
16	A	948	859	15.94
17	A	797	722	2.23
18	A	654	592	13.83
19	A	349	316	1.19
20	A	268	243	2.81
21	A	217	197	31.64

Unscaled Zero Point Vibrational Energy (zpe) 17499.6 cm^-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 15847.7 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 HF/3-21G

A	B	C
0.93611	0.16974	0.15544

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

Geometric Data calculated at HF/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.654	-0.371	-0.052
C2	0.540	0.667	0.090
S3	-1.187	-0.098	-0.082
H4	2.623	0.114	0.011
H5	1.596	-1.112	0.737
H6	1.581	-0.879	-1.004
H7	0.582	1.181	1.037
H8	0.578	1.396	-0.705
H9	-1.133	-0.903	1.005

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5297	2.8547	1.0854	1.0836	1.0819	2.1782	2.1703	3.0285
C2	1.5297		1.8971	2.1568	2.1679	2.1613	1.0784	1.0789	2.4708
S3	2.8547	1.8971		3.8174	3.0729	3.0203	2.4528	2.3952	1.3530
H4	1.0854	2.1568	3.8174		1.7563	1.7617	2.5216	2.5183	4.0168
H5	1.0836	2.1679	3.0729	1.7563		1.7568	2.5249	3.0672	2.7506
H6	1.0819	2.1613	3.0203	1.7617	1.7568		3.0672	2.5048	3.3773
H7	2.1782	1.0784	2.4528	2.5216	2.5249	3.0672		1.7552	2.6989
H8	2.1703	1.0789	2.3952	2.5183	3.0672	2.5048	1.7552		3.3374
H9	3.0285	2.4708	1.3530	4.0168	2.7506	3.3773	2.6989	3.3374

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	112.381	C1	C2	H7	112.108
C1	C2	H8	111.432	C2	C1	H4	109.960
C2	C1	H5	110.951	C2	C1	H6	110.524
C2	S3	H9	97.552	S3	C2	H7	107.851
S3	C2	H8	103.763	H4	C1	H5	108.143
H4	C1	H6	108.755	H5	C1	H6	108.438
H7	C2	H8	108.899

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.586
2	C	-0.667
3	S	0.021
4	H	0.215
5	H	0.209
6	H	0.229
7	H	0.253
8	H	0.261
9	H	0.064

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

	x	y	z	Total
	2.037	0.056	1.042	2.289
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.352	1.413	-1.351
y	1.413	-27.709	-1.545
z	-1.351	-1.545	-27.640

Traceless
	x	y	z
x	-2.678	1.413	-1.351
y	1.413	1.287	-1.545
z	-1.351	-1.545	1.391

Polar
3z²-r²	2.781
x²-y²	-2.643
xy	1.413
xz	-1.351
yz	-1.545

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

	x	y	z
x	6.422	0.787	0.051
y	0.787	4.582	-0.617
z	0.051	-0.617	4.529

<r²> (average value of r²) Å²

<r²>	86.587
(<r²>)^1/2	9.305

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: HF/3-21G

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: HF/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)