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 B3LYPultrafine/cc-pVDZ

	hartrees
Energy at 0K	-478.034100
Energy at 298.15K
HF Energy	-478.034100
Nuclear repulsion energy	106.435754

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 B3LYPultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3107	3013	22.34
2	A'	3052	2961	23.01
3	A'	3033	2942	21.66
4	A'	2654	2574	10.13
5	A'	1476	1432	1.78
6	A'	1466	1422	1.31
7	A'	1395	1353	2.03
8	A'	1282	1243	40.61
9	A'	1106	1073	1.23
10	A'	995	965	4.26
11	A'	857	831	1.07
12	A'	659	639	1.97
13	A'	300	291	2.29
14	A"	3120	3026	33.17
15	A"	3096	3003	0.23
16	A"	1463	1419	7.21
17	A"	1256	1218	0.73
18	A"	1029	998	0.22
19	A"	788	764	3.70
20	A"	254	247	0.94
21	A"	177	172	16.09

Unscaled Zero Point Vibrational Energy (zpe) 16281.1 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 15792.7 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 B3LYPultrafine/cc-pVDZ

A	B	C
0.94783	0.17805	0.15897

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

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.521	0.712	0.000
C2	0.000	0.837	0.000
S3	-0.757	-0.854	0.000
H4	1.983	1.713	0.000
H5	1.878	0.172	0.892
H6	1.878	0.172	-0.892
H7	-0.346	1.379	0.893
H8	-0.346	1.379	-0.893
H9	-2.054	-0.449	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5257	2.7641	1.1023	1.1019	1.1019	2.1744	2.1744	3.7581
C2	1.5257		1.8522	2.1681	2.1824	2.1824	1.1008	1.1008	2.4228
S3	2.7641	1.8522		3.7545	2.9650	2.9650	2.4395	2.4395	1.3582
H4	1.1023	2.1681	3.7545		1.7831	1.7831	2.5172	2.5172	4.5791
H5	1.1019	2.1824	2.9650	1.7831		1.7834	2.5305	3.0966	4.0789
H6	1.1019	2.1824	2.9650	1.7831	1.7834		3.0966	2.5305	4.0789
H7	2.1744	1.1008	2.4395	2.5172	2.5305	3.0966		1.7863	2.6558
H8	2.1744	1.1008	2.4395	2.5172	3.0966	2.5305	1.7863		2.6558
H9	3.7581	2.4228	1.3582	4.5791	4.0789	4.0789	2.6558	2.6558

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.450	C1	C2	H7	110.722
C1	C2	H8	110.722	C2	C1	H4	110.133
C2	C1	H5	111.290	C2	C1	H6	111.290
C2	S3	H9	96.785	S3	C2	H7	108.718
S3	C2	H8	108.718	H4	C1	H5	107.979
H4	C1	H6	107.979	H5	C1	H6	108.041
H7	C2	H8	108.459

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.026
2	C	-0.132
3	S	-0.107
4	H	0.028
5	H	0.036
6	H	0.036
7	H	0.050
8	H	0.050
9	H	0.065

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

	x	y	z	Total
	-0.032	1.580	0.000	1.581
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.727	-0.161	0.000
y	-0.161	-28.029	0.000
z	0.000	0.000	-28.687

Traceless
	x	y	z
x	3.631	-0.161	0.000
y	-0.161	-1.322	0.000
z	0.000	0.000	-2.308

Polar
3z²-r²	-4.616
x²-y²	3.302
xy	-0.161
xz	0.000
yz	0.000

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

	x	y	z
x	6.779	0.860	0.000
y	0.860	6.217	0.000
z	0.000	0.000	4.416

<r²> (average value of r²) Å²

<r²>	84.534
(<r²>)^1/2	9.194

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/cc-pVDZ

	hartrees
Energy at 0K	-478.035259
Energy at 298.15K	-478.041549
HF Energy	-478.035259
Nuclear repulsion energy	106.191786

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 B3LYPultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3123	3029	28.65
2	A	3100	3007	11.01
3	A	3091	2998	20.01
4	A	3055	2963	16.18
5	A	3024	2934	27.43
6	A	2645	2566	9.75
7	A	1470	1426	2.04
8	A	1461	1417	8.19
9	A	1453	1410	0.75
10	A	1393	1351	1.48
11	A	1289	1250	23.90
12	A	1265	1228	4.15
13	A	1109	1076	6.01
14	A	1060	1028	0.57
15	A	983	954	7.22
16	A	866	840	5.86
17	A	733	711	1.79
18	A	646	627	4.25
19	A	327	317	1.79
20	A	262	255	2.18
21	A	215	209	15.23

Unscaled Zero Point Vibrational Energy (zpe) 16285.0 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 15796.4 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 B3LYPultrafine/cc-pVDZ

A	B	C
0.95763	0.17190	0.15809

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

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.653	-0.352	-0.053
C2	0.506	0.643	0.092
S3	-1.175	-0.100	-0.082
H4	2.624	0.170	0.011
H5	1.627	-1.111	0.746
H6	1.603	-0.877	-1.020
H7	0.557	1.181	1.051
H8	0.540	1.402	-0.706
H9	-1.101	-0.915	1.003

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5256	2.8400	1.1041	1.1025	1.1010	2.1845	2.1779	3.0034
C2	1.5256		1.8466	2.1720	2.1817	2.1797	1.1010	1.1018	2.4169
S3	2.8400	1.8466		3.8103	3.0916	3.0338	2.4343	2.3638	1.3593
H4	1.1041	2.1720	3.8103		1.7818	1.7890	2.5257	2.5256	4.0049
H5	1.1025	2.1817	3.0916	1.7818		1.7811	2.5475	3.0992	2.7468
H6	1.1010	2.1797	3.0338	1.7890	1.7811		3.1016	2.5348	3.3776
H7	2.1845	1.1010	2.4343	2.5257	2.5475	3.1016		1.7713	2.6727
H8	2.1779	1.1018	2.3638	2.5256	3.0992	2.5348	1.7713		3.3141
H9	3.0034	2.4169	1.3593	4.0049	2.7468	3.3776	2.6727	3.3141

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.409	C1	C2	H7	111.524
C1	C2	H8	110.943	C2	C1	H4	110.343
C2	C1	H5	111.206	C2	C1	H6	111.137
C2	S3	H9	96.677	S3	C2	H7	108.704
S3	C2	H8	103.699	H4	C1	H5	107.709
H4	C1	H6	108.454	H5	C1	H6	107.868
H7	C2	H8	107.047

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.007
2	C	-0.139
3	S	-0.107
4	H	0.023
5	H	0.024
6	H	0.034
7	H	0.051
8	H	0.056
9	H	0.065

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

	x	y	z	Total
	1.410	0.091	0.724	1.588
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.816	1.278	-0.764
y	1.278	-27.035	-1.584
z	-0.764	-1.584	-26.747

Traceless
	x	y	z
x	-1.926	1.278	-0.764
y	1.278	0.747	-1.584
z	-0.764	-1.584	1.179

Polar
3z²-r²	2.357
x²-y²	-1.782
xy	1.278
xz	-0.764
yz	-1.584

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

	x	y	z
x	7.138	0.517	0.027
y	0.517	5.308	-0.449
z	0.027	-0.449	5.119

<r²> (average value of r²) Å²

<r²>	85.151
(<r²>)^1/2	9.228

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B3LYPultrafine/cc-pVDZ

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: B3LYPultrafine/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)