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 LSDA/6-31G(2df,p)

	hartrees
Energy at 0K	-476.529639
Energy at 298.15K	-476.535811
HF Energy	-476.529639
Nuclear repulsion energy	108.102005

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 LSDA/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3075	3026	8.44
2	A'	2998	2950	16.37
3	A'	2984	2936	10.30
4	A'	2631	2589	2.78
5	A'	1429	1407	3.75
6	A'	1411	1388	2.78
7	A'	1339	1318	8.23
8	A'	1228	1208	29.48
9	A'	1097	1079	1.79
10	A'	988	972	4.32
11	A'	826	813	1.06
12	A'	695	684	0.47
13	A'	290	286	2.37
14	A"	3076	3027	11.08
15	A"	3048	2999	0.44
16	A"	1416	1393	10.57
17	A"	1211	1192	0.89
18	A"	993	977	0.12
19	A"	760	748	5.11
20	A"	256	252	1.68
21	A"	180	177	18.29

Unscaled Zero Point Vibrational Energy (zpe) 15965.7 cm^-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 15710.3 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 LSDA/6-31G(2df,p)

A	B	C
0.94768	0.18734	0.16632

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

Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.497	0.661	0.000
C2	0.000	0.829	0.000
S3	-0.747	-0.821	0.000
H4	2.001	1.641	0.000
H5	1.834	0.105	0.891
H6	1.834	0.105	-0.891
H7	-0.333	1.381	0.894
H8	-0.333	1.381	-0.894
H9	-2.043	-0.423	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5069	2.6892	1.1018	1.1026	1.1026	2.1604	2.1604	3.7023
C2	1.5069		1.8110	2.1591	2.1638	2.1638	1.1020	1.1020	2.3958
S3	2.6892	1.8110		3.6890	2.8827	2.8827	2.4120	2.4120	1.3558
H4	1.1018	2.1591	3.6890		1.7837	1.7837	2.5123	2.5123	4.5396
H5	1.1026	2.1638	2.8827	1.7837		1.7810	2.5148	3.0836	4.0126
H6	1.1026	2.1638	2.8827	1.7837	1.7810		3.0836	2.5148	4.0126
H7	2.1604	1.1020	2.4120	2.5123	2.5148	3.0836		1.7880	2.6412
H8	2.1604	1.1020	2.4120	2.5123	3.0836	2.5148	1.7880		2.6412
H9	3.7023	2.3958	1.3558	4.5396	4.0126	4.0126	2.6412	2.6412

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	107.940	C1	C2	H7	110.853
C1	C2	H8	110.853	C2	C1	H4	110.761
C2	C1	H5	111.084	C2	C1	H6	111.084
C2	S3	H9	97.276	S3	C2	H7	109.368
S3	C2	H8	109.368	H4	C1	H5	108.024
H4	C1	H6	108.024	H5	C1	H6	107.727
H7	C2	H8	108.439

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.475
2	C	-0.232
3	S	-0.302
4	H	0.157
5	H	0.171
6	H	0.171
7	H	0.164
8	H	0.164
9	H	0.182

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

	x	y	z	Total
	0.023	1.745	0.000	1.745
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.345	-0.263	0.000
y	-0.263	-27.889	0.000
z	0.000	0.000	-28.637

Traceless
	x	y	z
x	3.918	-0.263	0.000
y	-0.263	-1.398	0.000
z	0.000	0.000	-2.519

Polar
3z²-r²	-5.039
x²-y²	3.544
xy	-0.263
xz	0.000
yz	0.000

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

	x	y	z
x	6.781	0.823	0.000
y	0.823	6.316	0.000
z	0.000	0.000	5.111

<r²> (average value of r²) Å²

<r²>	81.754
(<r²>)^1/2	9.042

Conformer 2 (C1)

Jump to S1C1

Energy calculated at LSDA/6-31G(2df,p)

	hartrees
Energy at 0K	-476.530820
Energy at 298.15K	-476.537080
HF Energy	-476.530820
Nuclear repulsion energy	107.779897

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 LSDA/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3081	3032	9.71
2	A	3061	3012	12.06
3	A	3045	2996	3.87
4	A	3000	2952	9.74
5	A	2977	2929	15.58
6	A	2626	2584	2.68
7	A	1423	1401	3.43
8	A	1413	1391	12.25
9	A	1400	1377	2.12
10	A	1336	1314	7.07
11	A	1237	1217	15.17
12	A	1219	1200	4.81
13	A	1090	1072	3.82
14	A	1047	1031	4.37
15	A	967	952	6.02
16	A	838	825	8.17
17	A	717	706	2.65
18	A	667	657	2.68
19	A	324	319	3.24
20	A	263	259	1.51
21	A	221	218	16.07

Unscaled Zero Point Vibrational Energy (zpe) 15976.1 cm^-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 15720.4 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 LSDA/6-31G(2df,p)

A	B	C
0.96144	0.18012	0.16466

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

Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.614	-0.347	-0.056
C2	0.490	0.643	0.093
S3	-1.150	-0.097	-0.077
H4	2.595	0.154	0.005
H5	1.576	-1.109	0.740
H6	1.548	-0.874	-1.021
H7	0.547	1.188	1.050
H8	0.521	1.404	-0.705
H9	-1.014	-0.983	0.942

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5046	2.7748	1.1038	1.1031	1.1015	2.1716	2.1633	2.8817
C2	1.5046		1.8076	2.1626	2.1604	2.1592	1.1023	1.1034	2.3722
S3	2.7748	1.8076		3.7544	3.0207	2.9622	2.4085	2.3326	1.3570
H4	1.1038	2.1626	3.7544		1.7814	1.7908	2.5207	2.5235	3.8981
H5	1.1031	2.1604	3.0207	1.7814		1.7777	2.5356	3.0851	2.6010
H6	1.1015	2.1592	2.9622	1.7908	1.7777		3.0890	2.5185	3.2295
H7	2.1716	1.1023	2.4085	2.5207	2.5356	3.0890		1.7686	2.6760
H8	2.1633	1.1034	2.3326	2.5235	3.0851	2.5185	1.7686		3.2814
H9	2.8817	2.3722	1.3570	3.8981	2.6010	3.2295	2.6760	3.2814

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.492	C1	C2	H7	111.894
C1	C2	H8	111.160	C2	C1	H4	111.079
C2	C1	H5	110.947	C2	C1	H6	110.943
C2	S3	H9	96.065	S3	C2	H7	109.312
S3	C2	H8	103.865	H4	C1	H5	107.651
H4	C1	H6	108.591	H5	C1	H6	107.487
H7	C2	H8	106.611

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.464
2	C	-0.236
3	S	-0.300
4	H	0.152
5	H	0.153
6	H	0.171
7	H	0.167
8	H	0.173
9	H	0.182

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

	x	y	z	Total
	1.642	0.085	0.713	1.792
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.869	1.261	-0.613
y	1.261	-26.537	-1.727
z	-0.613	-1.727	-26.774

Traceless
	x	y	z
x	-2.214	1.261	-0.613
y	1.261	1.285	-1.727
z	-0.613	-1.727	0.929

Polar
3z²-r²	1.858
x²-y²	-2.332
xy	1.261
xz	-0.613
yz	-1.727

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

	x	y	z
x	7.304	0.329	0.003
y	0.329	5.658	-0.201
z	0.003	-0.201	5.362

<r²> (average value of r²) Å²

<r²>	82.511
(<r²>)^1/2	9.084

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: LSDA/6-31G(2df,p)

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: LSDA/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)