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 B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-478.085968
Energy at 298.15K	-478.092167
HF Energy	-478.085968
Nuclear repulsion energy	107.069514

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 B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3093	2993	24.83
2	A'	3056	2957	17.24
3	A'	3032	2933	20.51
4	A'	2669	2582	3.57
5	A'	1504	1455	2.63
6	A'	1492	1443	2.71
7	A'	1417	1371	3.00
8	A'	1300	1257	31.94
9	A'	1110	1074	1.01
10	A'	990	958	4.22
11	A'	855	827	0.89
12	A'	659	638	1.89
13	A'	301	291	2.08
14	A"	3111	3010	22.71
15	A"	3087	2986	1.97
16	A"	1494	1446	8.86
17	A"	1271	1230	0.31
18	A"	1045	1011	0.40
19	A"	792	766	3.36
20	A"	247	239	0.69
21	A"	163	158	12.82

Unscaled Zero Point Vibrational Energy (zpe) 16343.9 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 15812.7 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 B3LYP/aug-cc-pVTZ

A	B	C
0.95940	0.17982	0.16052

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.517	0.705	0.000
C2	0.000	0.834	0.000
S3	-0.756	-0.847	0.000
H4	1.975	1.695	0.000
H5	1.868	0.170	0.883
H6	1.868	0.170	-0.883
H7	-0.341	1.369	0.884
H8	-0.341	1.369	-0.884
H9	-2.042	-0.456	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5223	2.7517	1.0909	1.0903	1.0903	2.1620	2.1620	3.7436
C2	1.5223		1.8431	2.1548	2.1702	2.1702	1.0883	1.0883	2.4155
S3	2.7517	1.8431		3.7308	2.9491	2.9491	2.4218	2.4218	1.3451
H4	1.0909	2.1548	3.7308		1.7650	1.7650	2.5006	2.5006	4.5571
H5	1.0903	2.1702	2.9491	1.7650		1.7658	2.5133	3.0724	4.0574
H6	1.0903	2.1702	2.9491	1.7650	1.7658		3.0724	2.5133	4.0574
H7	2.1620	1.0883	2.4218	2.5006	2.5133	3.0724		1.7685	2.6470
H8	2.1620	1.0883	2.4218	2.5006	3.0724	2.5133	1.7685		2.6470
H9	3.7436	2.4155	1.3451	4.5571	4.0574	4.0574	2.6470	2.6470

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.330	C1	C2	H7	110.720
C1	C2	H8	110.720	C2	C1	H4	109.990
C2	C1	H5	111.258	C2	C1	H6	111.258
C2	S3	H9	97.282	S3	C2	H7	108.665
S3	C2	H8	108.665	H4	C1	H5	108.034
H4	C1	H6	108.034	H5	C1	H6	108.147
H7	C2	H8	108.688

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.648
2	C	-0.239
3	S	-0.192
4	H	0.185
5	H	0.231
6	H	0.231
7	H	0.183
8	H	0.183
9	H	0.067

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

	x	y	z	Total
	0.127	1.673	0.000	1.677
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.439	-0.275	0.000
y	-0.275	-28.485	0.000
z	0.000	0.000	-29.279

Traceless
	x	y	z
x	3.443	-0.275	0.000
y	-0.275	-1.126	0.000
z	0.000	0.000	-2.317

Polar
3z²-r²	-4.634
x²-y²	3.046
xy	-0.275
xz	0.000
yz	0.000

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

	x	y	z
x	8.045	0.943	0.000
y	0.943	7.673	0.000
z	0.000	0.000	6.575

<r²> (average value of r²) Å²

<r²>	84.190
(<r²>)^1/2	9.175

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-478.086714
Energy at 298.15K	-478.092997
HF Energy	-478.086714
Nuclear repulsion energy	106.791853

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 B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3112	3011	24.82
2	A	3090	2989	5.10
3	A	3081	2981	26.83
4	A	3056	2957	9.09
5	A	3024	2925	27.35
6	A	2665	2579	3.47
7	A	1499	1450	2.76
8	A	1491	1443	9.65
9	A	1479	1431	1.32
10	A	1414	1368	3.53
11	A	1306	1264	19.59
12	A	1282	1240	3.38
13	A	1120	1084	6.24
14	A	1064	1029	0.20
15	A	980	948	7.29
16	A	873	845	5.20
17	A	735	711	1.53
18	A	645	624	3.88
19	A	326	315	1.02
20	A	254	245	1.35
21	A	207	200	11.99

Unscaled Zero Point Vibrational Energy (zpe) 16351.3 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 15819.9 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 B3LYP/aug-cc-pVTZ

A	B	C
0.96977	0.17344	0.15941

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.648	-0.351	-0.053
C2	0.504	0.642	0.091
S3	-1.170	-0.100	-0.081
H4	2.608	0.165	0.018
H5	1.615	-1.105	0.735
H6	1.603	-0.865	-1.012
H7	0.552	1.171	1.041
H8	0.539	1.392	-0.699
H9	-1.101	-0.913	0.989

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5215	2.8291	1.0927	1.0905	1.0894	2.1708	2.1646	2.9924
C2	1.5215		1.8390	2.1588	2.1682	2.1671	1.0885	1.0897	2.4082
S3	2.8291	1.8390		3.7888	3.0715	3.0236	2.4165	2.3510	1.3459
H4	1.0927	2.1588	3.7888		1.7643	1.7700	2.5071	2.5102	3.9827
H5	1.0905	2.1682	3.0715	1.7643		1.7629	2.5304	3.0738	2.7346
H6	1.0894	2.1671	3.0236	1.7700	1.7629		3.0765	2.5155	3.3637
H7	2.1708	1.0885	2.4165	2.5071	2.5304	3.0765		1.7537	2.6604
H8	2.1646	1.0897	2.3510	2.5102	3.0738	2.5155	1.7537		3.2940
H9	2.9924	2.4082	1.3459	3.9827	2.7346	3.3637	2.6604	3.2940

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.349	C1	C2	H7	111.479
C1	C2	H8	110.910	C2	C1	H4	110.267
C2	C1	H5	111.141	C2	C1	H6	111.126
C2	S3	H9	97.038	S3	C2	H7	108.538
S3	C2	H8	103.831	H4	C1	H5	107.828
H4	C1	H6	108.423	H5	C1	H6	107.939
H7	C2	H8	107.247

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.654
2	C	-0.252
3	S	-0.210
4	H	0.193
5	H	0.221
6	H	0.232
7	H	0.179
8	H	0.205
9	H	0.086

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

	x	y	z	Total
	1.555	0.179	0.652	1.696
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.425	1.278	-0.627
y	1.278	-27.598	-1.658
z	-0.627	-1.658	-27.241

Traceless
	x	y	z
x	-2.005	1.278	-0.627
y	1.278	0.735	-1.658
z	-0.627	-1.658	1.271

Polar
3z²-r²	2.541
x²-y²	-1.827
xy	1.278
xz	-0.627
yz	-1.658

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

	x	y	z
x	8.801	0.211	-0.078
y	0.211	7.014	0.037
z	-0.078	0.037	6.568

<r²> (average value of r²) Å²

<r²>	84.844
(<r²>)^1/2	9.211

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B3LYP/aug-cc-pVTZ

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: B3LYP/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)