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 B3PW91/daug-cc-pVTZ

	hartrees
Energy at 0K	-478.004689
Energy at 298.15K
HF Energy	-478.004689
Nuclear repulsion energy	107.492439

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 B3PW91/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	3111	20.46
2	A'	3063	3063	18.40
3	A'	3039	3039	19.32
4	A'	2689	2689	2.62
5	A'	1496	1496	3.03
6	A'	1483	1483	2.88
7	A'	1406	1406	3.99
8	A'	1292	1292	28.70
9	A'	1111	1111	1.10
10	A'	998	998	4.17
11	A'	856	856	0.83
12	A'	679	679	1.35
13	A'	298	298	2.12
14	A"	3125	3125	20.91
15	A"	3101	3101	0.69
16	A"	1485	1485	9.58
17	A"	1265	1265	0.40
18	A"	1041	1041	0.31
19	A"	787	787	3.68
20	A"	247	247	0.73
21	A"	168	168	13.64

Unscaled Zero Point Vibrational Energy (zpe) 16368.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16368.8 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 B3PW91/daug-cc-pVTZ

A	B	C
0.96119	0.18203	0.16234

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

Geometric Data calculated at B3PW91/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.512	0.693	0.000
C2	0.000	0.830	0.000
S3	-0.753	-0.838	0.000
H4	1.978	1.680	0.000
H5	1.860	0.155	0.883
H6	1.860	0.155	-0.883
H7	-0.338	1.368	0.885
H8	-0.338	1.368	-0.885
H9	-2.040	-0.446	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5181	2.7342	1.0916	1.0912	1.0912	2.1588	2.1588	3.7295
C2	1.5181		1.8303	2.1529	2.1669	2.1669	1.0896	1.0896	2.4055
S3	2.7342	1.8303		3.7150	2.9321	2.9321	2.4134	2.4134	1.3449
H4	1.0916	2.1529	3.7150		1.7662	1.7662	2.4985	2.4985	4.5452
H5	1.0912	2.1669	2.9321	1.7662		1.7665	2.5104	3.0707	4.0434
H6	1.0912	2.1669	2.9321	1.7662	1.7665		3.0707	2.5104	4.0434
H7	2.1588	1.0896	2.4134	2.4985	2.5104	3.0707		1.7701	2.6399
H8	2.1588	1.0896	2.4134	2.4985	3.0707	2.5104	1.7701		2.6399
H9	3.7295	2.4055	1.3449	4.5452	4.0434	4.0434	2.6399	2.6399

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.133	C1	C2	H7	110.686
C1	C2	H8	110.686	C2	C1	H4	110.101
C2	C1	H5	111.242	C2	C1	H6	111.242
C2	S3	H9	97.324	S3	C2	H7	108.833
S3	C2	H8	108.833	H4	C1	H5	108.024
H4	C1	H6	108.024	H5	C1	H6	108.086
H7	C2	H8	108.628

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.771
2	C	0.147
3	S	-0.761
4	H	0.191
5	H	0.378
6	H	0.378
7	H	0.193
8	H	0.193
9	H	0.053

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

	x	y	z	Total
	0.116	1.679	0.000	1.683
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.023	-0.276	0.000
y	-0.276	-28.145	0.000
z	0.000	0.000	-28.906

Traceless
	x	y	z
x	3.502	-0.276	0.000
y	-0.276	-1.180	0.000
z	0.000	0.000	-2.322

Polar
3z²-r²	-4.644
x²-y²	3.122
xy	-0.276
xz	0.000
yz	0.000

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

	x	y	z
x	7.972	0.906	0.000
y	0.906	7.562	0.000
z	0.000	0.000	6.504

<r²> (average value of r²) Å²

<r²>	83.297
(<r²>)^1/2	9.127

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/daug-cc-pVTZ

	hartrees
Energy at 0K	-478.005445
Energy at 298.15K
HF Energy	-478.005445
Nuclear repulsion energy	107.204321

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 B3PW91/daug-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	3126	3126	21.78	10.88	0.75	0.86
2	A	3104	3104	9.80	76.30	0.73	0.85
3	A	3097	3097	17.12	101.43	0.67	0.81
4	A	3062	3062	10.95	133.10	0.09	0.16
5	A	3032	3032	25.24	199.37	0.04	0.08
6	A	2687	2687	2.53	115.50	0.20	0.33
7	A	1490	1490	3.04	2.75	0.75	0.86
8	A	1482	1482	10.46	4.96	0.74	0.85
9	A	1470	1470	1.71	7.23	0.73	0.84
10	A	1404	1404	4.53	0.56	0.66	0.80
11	A	1300	1300	17.32	2.42	0.28	0.44
12	A	1276	1276	3.45	1.54	0.73	0.85
13	A	1117	1117	5.77	3.33	0.28	0.44
14	A	1066	1066	0.30	3.46	0.18	0.30
15	A	988	988	7.35	3.40	0.74	0.85
16	A	870	870	5.55	1.78	0.25	0.40
17	A	733	733	1.84	2.95	0.20	0.33
18	A	662	662	3.16	12.35	0.19	0.32
19	A	325	325	1.22	1.34	0.21	0.35
20	A	254	254	1.48	0.14	0.37	0.54
21	A	207	207	12.51	0.58	0.53	0.70

Unscaled Zero Point Vibrational Energy (zpe) 16375.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16375.7 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 B3PW91/daug-cc-pVTZ

A	B	C
0.97246	0.17541	0.16113

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

Geometric Data calculated at B3PW91/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.639	-0.349	-0.053
C2	0.498	0.640	0.091
S3	-1.163	-0.100	-0.081
H4	2.601	0.166	0.018
H5	1.606	-1.104	0.734
H6	1.593	-0.863	-1.013
H7	0.547	1.173	1.041
H8	0.532	1.392	-0.699
H9	-1.088	-0.918	0.984

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5167	2.8131	1.0933	1.0914	1.0903	2.1687	2.1614	2.9728
C2	1.5167		1.8263	2.1567	2.1644	2.1631	1.0900	1.0911	2.3961
S3	2.8131	1.8263		3.7743	3.0565	3.0081	2.4083	2.3410	1.3455
H4	1.0933	2.1567	3.7743		1.7653	1.7714	2.5055	2.5087	3.9646
H5	1.0914	2.1644	3.0565	1.7653		1.7637	2.5298	3.0720	2.7125
H6	1.0903	2.1631	3.0081	1.7714	1.7637		3.0754	2.5118	3.3441
H7	2.1687	1.0900	2.4083	2.5055	2.5298	3.0754		1.7539	2.6545
H8	2.1614	1.0911	2.3410	2.5087	3.0720	2.5118	1.7539		3.2856
H9	2.9728	2.3961	1.3455	3.9646	2.7125	3.3441	2.6545	3.2856

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.275	C1	C2	H7	111.558
C1	C2	H8	110.894	C2	C1	H4	110.392
C2	C1	H5	111.121	C2	C1	H6	111.084
C2	S3	H9	96.964	S3	C2	H7	108.705
S3	C2	H8	103.853	H4	C1	H5	107.810
H4	C1	H6	108.432	H5	C1	H6	107.883
H7	C2	H8	107.055

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-1.050
2	C	0.244
3	S	-0.932
4	H	0.236
5	H	0.173
6	H	0.390
7	H	0.316
8	H	0.403
9	H	0.220

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

	x	y	z	Total
	1.566	0.168	0.664	1.710
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.076	1.271	-0.640
y	1.271	-27.192	-1.664
z	-0.640	-1.664	-26.887

Traceless
	x	y	z
x	-2.037	1.271	-0.640
y	1.271	0.790	-1.664
z	-0.640	-1.664	1.247

Polar
3z²-r²	2.493
x²-y²	-1.884
xy	1.271
xz	-0.640
yz	-1.664

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

	x	y	z
x	8.653	0.204	-0.078
y	0.204	6.939	0.029
z	-0.078	0.029	6.507

<r²> (average value of r²) Å²

<r²>	83.976
(<r²>)^1/2	9.164

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B3PW91/daug-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: B3PW91/daug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)