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 PBEPBEultrafine/6-311+G(3df,2p)

	hartrees
Energy at 0K	-477.764724
Energy at 298.15K
HF Energy	-477.764724
Nuclear repulsion energy	107.040328

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 PBEPBEultrafine/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3039	3039	19.11
2	A'	2984	2984	19.14
3	A'	2969	2969	18.81
4	A'	2615	2615	2.82
5	A'	1453	1453	3.44
6	A'	1436	1436	2.89
7	A'	1361	1361	4.13
8	A'	1244	1244	28.61
9	A'	1078	1078	0.87
10	A'	971	971	4.59
11	A'	829	829	0.65
12	A'	658	658	1.21
13	A'	291	291	1.96
14	A"	3049	3049	21.42
15	A"	3023	3023	0.03
16	A"	1442	1442	10.33
17	A"	1223	1223	0.45
18	A"	1006	1006	0.42
19	A"	764	764	3.79
20	A"	242	242	0.58
21	A"	149	149	13.13

Unscaled Zero Point Vibrational Energy (zpe) 15912.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15912.2 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 PBEPBEultrafine/6-311+G(3df,2p)

A	B	C
0.94764	0.18112	0.16136

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

Geometric Data calculated at PBEPBEultrafine/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.518	0.689	0.000
C2	0.000	0.834	0.000
S3	-0.757	-0.839	0.000
H4	1.993	1.680	0.000
H5	1.866	0.146	0.889
H6	1.866	0.146	-0.889
H7	-0.338	1.378	0.892
H8	-0.338	1.378	-0.892
H9	-2.049	-0.438	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5247	2.7401	1.0989	1.0986	1.0986	2.1709	2.1709	3.7406
C2	1.5247		1.8365	2.1648	2.1788	2.1788	1.0976	1.0976	2.4119
S3	2.7401	1.8365		3.7290	2.9395	2.9395	2.4258	2.4258	1.3531
H4	1.0989	2.1648	3.7290		1.7776	1.7776	2.5137	2.5137	4.5631
H5	1.0986	2.1788	2.9395	1.7776		1.7782	2.5250	3.0898	4.0572
H6	1.0986	2.1788	2.9395	1.7776	1.7782		3.0898	2.5250	4.0572
H7	2.1709	1.0976	2.4258	2.5137	2.5250	3.0898		1.7835	2.6494
H8	2.1709	1.0976	2.4258	2.5137	3.0898	2.5250	1.7835		2.6494
H9	3.7406	2.4119	1.3531	4.5631	4.0572	4.0572	2.6494	2.6494

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.865	C1	C2	H7	110.712
C1	C2	H8	110.712	C2	C1	H4	110.147
C2	C1	H5	111.278	C2	C1	H6	111.278
C2	S3	H9	97.089	S3	C2	H7	108.918
S3	C2	H8	108.918	H4	C1	H5	107.979
H4	C1	H6	107.979	H5	C1	H6	108.051
H7	C2	H8	108.677

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.317
2	C	-0.215
3	S	-0.332
4	H	0.128
5	H	0.147
6	H	0.147
7	H	0.145
8	H	0.145
9	H	0.153

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

	x	y	z	Total
	0.127	1.652	0.000	1.657
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.297	-0.277	0.000
y	-0.277	-28.440	0.000
z	0.000	0.000	-29.353

Traceless
	x	y	z
x	3.600	-0.277	0.000
y	-0.277	-1.115	0.000
z	0.000	0.000	-2.485

Polar
3z²-r²	-4.969
x²-y²	3.143
xy	-0.277
xz	0.000
yz	0.000

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

	x	y	z
x	8.018	0.974	0.000
y	0.974	7.618	0.000
z	0.000	0.000	6.599

<r²> (average value of r²) Å²

<r²>	83.959
(<r²>)^1/2	9.163

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-311+G(3df,2p)

	hartrees
Energy at 0K	-477.765751
Energy at 298.15K
HF Energy	-477.765751
Nuclear repulsion energy	106.739446

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 PBEPBEultrafine/6-311+G(3df,2p)

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	3052	3052	20.95	14.35	0.75	0.86
2	A	3029	3029	17.01	74.59	0.70	0.83
3	A	3020	3020	9.53	111.34	0.71	0.83
4	A	2984	2984	11.50	133.80	0.08	0.15
5	A	2960	2960	26.48	200.46	0.05	0.10
6	A	2614	2614	2.67	110.93	0.21	0.35
7	A	1447	1447	3.26	3.25	0.75	0.86
8	A	1438	1438	11.09	5.15	0.73	0.85
9	A	1424	1424	1.80	7.97	0.71	0.83
10	A	1358	1358	4.65	0.69	0.72	0.84
11	A	1253	1253	15.68	2.00	0.33	0.50
12	A	1234	1234	5.01	1.57	0.75	0.86
13	A	1084	1084	5.44	3.43	0.32	0.49
14	A	1033	1033	0.68	3.83	0.21	0.35
15	A	959	959	7.79	3.59	0.72	0.84
16	A	847	847	5.19	1.77	0.27	0.42
17	A	714	714	2.09	2.57	0.22	0.36
18	A	640	640	2.86	9.80	0.20	0.33
19	A	318	318	1.22	1.26	0.22	0.36
20	A	250	250	1.64	0.21	0.37	0.54
21	A	209	209	11.75	0.77	0.62	0.76

Unscaled Zero Point Vibrational Energy (zpe) 15934.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15934.3 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 PBEPBEultrafine/6-311+G(3df,2p)

A	B	C
0.96233	0.17416	0.15996

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

Geometric Data calculated at PBEPBEultrafine/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.645	-0.349	-0.053
C2	0.498	0.643	0.092
S3	-1.167	-0.100	-0.081
H4	2.614	0.169	0.014
H5	1.615	-1.108	0.741
H6	1.596	-0.871	-1.018
H7	0.547	1.181	1.047
H8	0.529	1.399	-0.705
H9	-1.082	-0.925	0.989

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5230	2.8231	1.1009	1.0988	1.0976	2.1814	2.1739	2.9752
C2	1.5230		1.8320	2.1692	2.1754	2.1746	1.0980	1.0991	2.4001
S3	2.8231	1.8320		3.7917	3.0708	3.0181	2.4201	2.3482	1.3537
H4	1.1009	2.1692	3.7917		1.7769	1.7834	2.5225	2.5251	3.9756
H5	1.0988	2.1754	3.0708	1.7769		1.7747	2.5443	3.0910	2.7140
H6	1.0976	2.1746	3.0181	1.7834	1.7747		3.0948	2.5278	3.3469
H7	2.1814	1.0980	2.4201	2.5225	2.5443	3.0948		1.7662	2.6639
H8	2.1739	1.0991	2.3482	2.5251	3.0910	2.5278	1.7662		3.2964
H9	2.9752	2.4001	1.3537	3.9756	2.7140	3.3469	2.6639	3.2964

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.270	C1	C2	H7	111.642
C1	C2	H8	110.976	C2	C1	H4	110.491
C2	C1	H5	111.109	C2	C1	H6	111.120
C2	S3	H9	96.617	S3	C2	H7	108.776
S3	C2	H8	103.642	H4	C1	H5	107.760
H4	C1	H6	108.429	H5	C1	H6	107.807
H7	C2	H8	107.013

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.252
2	C	-0.257
3	S	-0.303
4	H	0.125
5	H	0.131
6	H	0.140
7	H	0.142
8	H	0.137
9	H	0.137

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

	x	y	z	Total
	1.542	0.175	0.639	1.678
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.371	1.249	-0.593
y	1.249	-27.547	-1.704
z	-0.593	-1.704	-27.270

Traceless
	x	y	z
x	-1.962	1.249	-0.593
y	1.249	0.774	-1.704
z	-0.593	-1.704	1.189

Polar
3z²-r²	2.377
x²-y²	-1.824
xy	1.249
xz	-0.593
yz	-1.704

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

	x	y	z
x	8.912	0.192	-0.078
y	0.192	7.013	0.073
z	-0.078	0.073	6.542

<r²> (average value of r²) Å²

<r²>	84.710
(<r²>)^1/2	9.204

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)