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 BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-477.962215
Energy at 298.15K	-477.968245
HF Energy	-477.962215
Nuclear repulsion energy	105.490329

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 BLYP/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3026	3021	25.75
2	A'	2987	2981	20.53
3	A'	2962	2956	22.81
4	A'	2568	2563	6.21
5	A'	1437	1434	1.96
6	A'	1422	1420	1.71
7	A'	1352	1349	2.89
8	A'	1236	1234	36.59
9	A'	1066	1064	0.56
10	A'	956	954	5.35
11	A'	815	814	0.53
12	A'	616	615	2.89
13	A'	292	291	2.21
14	A"	3048	3042	26.68
15	A"	3024	3018	2.54
16	A"	1426	1423	7.91
17	A"	1219	1216	0.38
18	A"	998	997	0.47
19	A"	761	759	3.09
20	A"	237	237	0.31
21	A"	127	127	12.30

Unscaled Zero Point Vibrational Energy (zpe) 15787.1 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 15757.1 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 BLYP/aug-cc-pVDZ

A	B	C
0.93435	0.17434	0.15573

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.532	0.727	0.000
C2	0.000	0.849	0.000
S3	-0.762	-0.867	0.000
H4	1.986	1.735	0.000
H5	1.892	0.189	0.896
H6	1.892	0.189	-0.896
H7	-0.349	1.386	0.898
H8	-0.349	1.386	-0.898
H9	-2.069	-0.462	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5365	2.7932	1.1062	1.1053	1.1053	2.1863	2.1863	3.7916
C2	1.5365		1.8778	2.1751	2.1949	2.1949	1.1033	1.1033	2.4492
S3	2.7932	1.8778		3.7850	2.9937	2.9937	2.4606	2.4606	1.3679
H4	1.1062	2.1751	3.7850		1.7895	1.7895	2.5268	2.5268	4.6122
H5	1.1053	2.1949	2.9937	1.7895		1.7921	2.5409	3.1106	4.1125
H6	1.1053	2.1949	2.9937	1.7895	1.7921		3.1106	2.5409	4.1125
H7	2.1863	1.1033	2.4606	2.5268	2.5409	3.1106		1.7963	2.6794
H8	2.1863	1.1033	2.4606	2.5268	3.1106	2.5409	1.7963		2.6794
H9	3.7916	2.4492	1.3679	4.6122	4.1125	4.1125	2.6794	2.6794

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.381	C1	C2	H7	110.756
C1	C2	H8	110.756	C2	C1	H4	109.712
C2	C1	H5	111.319	C2	C1	H6	111.319
C2	S3	H9	96.726	S3	C2	H7	108.448
S3	C2	H8	108.448	H4	C1	H5	108.027
H4	C1	H6	108.027	H5	C1	H6	108.319
H7	C2	H8	108.988

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.961
2	C	0.734
3	S	0.104
4	H	-0.326
5	H	-0.313
6	H	-0.313
7	H	-0.415
8	H	-0.415
9	H	-0.017

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

	x	y	z	Total
	0.140	1.674	0.000	1.680
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.828	-0.276	0.000
y	-0.276	-28.843	0.000
z	0.000	0.000	-29.659

Traceless
	x	y	z
x	3.423	-0.276	0.000
y	-0.276	-1.100	0.000
z	0.000	0.000	-2.323

Polar
3z²-r²	-4.646
x²-y²	3.015
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	8.415	1.052	0.000
y	1.052	8.048	0.000
z	0.000	0.000	6.783

<r²> (average value of r²) Å²

<r²>	86.437
(<r²>)^1/2	9.297

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-477.962984
Energy at 298.15K
HF Energy	-477.962984
Nuclear repulsion energy	105.281411

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 BLYP/aug-cc-pVDZ

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	3047	3042	29.52	11.01	0.75	0.86
2	A	3026	3020	3.09	96.78	0.75	0.86
3	A	3015	3010	29.58	98.01	0.67	0.80
4	A	2986	2980	13.35	145.22	0.09	0.16
5	A	2952	2946	31.17	229.63	0.06	0.11
6	A	2563	2558	6.20	122.60	0.20	0.34
7	A	1431	1429	2.03	3.12	0.75	0.86
8	A	1422	1420	8.69	5.59	0.74	0.85
9	A	1408	1405	0.67	7.87	0.70	0.83
10	A	1349	1346	3.08	0.98	0.68	0.81
11	A	1244	1242	20.40	3.06	0.34	0.51
12	A	1227	1224	6.49	1.48	0.69	0.82
13	A	1073	1071	4.82	3.82	0.33	0.49
14	A	1021	1019	0.48	4.15	0.18	0.31
15	A	944	942	8.67	4.38	0.75	0.86
16	A	835	833	4.21	2.25	0.24	0.39
17	A	707	706	1.40	2.57	0.24	0.39
18	A	606	605	5.13	14.92	0.21	0.34
19	A	315	314	0.86	1.72	0.22	0.36
20	A	245	244	0.97	0.18	0.27	0.43
21	A	191	191	11.74	0.81	0.42	0.59

Unscaled Zero Point Vibrational Energy (zpe) 15803.0 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 15773.0 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 BLYP/aug-cc-pVDZ

A	B	C
0.94414	0.16850	0.15503

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.668	-0.357	-0.054
C2	0.517	0.650	0.092
S3	-1.188	-0.100	-0.083
H4	2.641	0.168	0.014
H5	1.636	-1.118	0.748
H6	1.619	-0.880	-1.025
H7	0.567	1.184	1.057
H8	0.552	1.409	-0.710
H9	-1.118	-0.912	1.017

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5364	2.8680	1.1080	1.1057	1.1044	2.1955	2.1899	3.0357
C2	1.5364		1.8708	2.1799	2.1927	2.1918	1.1039	1.1050	2.4424
S3	2.8680	1.8708		3.8401	3.1151	3.0620	2.4554	2.3870	1.3687
H4	1.1080	2.1799	3.8401		1.7895	1.7957	2.5341	2.5358	4.0377
H5	1.1057	2.1927	3.1151	1.7895		1.7889	2.5568	3.1123	2.7750
H6	1.1044	2.1918	3.0620	1.7957	1.7889		3.1148	2.5452	3.4148
H7	2.1955	1.1039	2.4554	2.5341	2.5568	3.1148		1.7812	2.6893
H8	2.1899	1.1050	2.3870	2.5358	3.1123	2.5452	1.7812		3.3400
H9	3.0357	2.4424	1.3687	4.0377	2.7750	3.4148	2.6893	3.3400

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.292	C1	C2	H7	111.461
C1	C2	H8	110.947	C2	C1	H4	109.989
C2	C1	H5	111.136	C2	C1	H6	111.135
C2	S3	H9	96.641	S3	C2	H7	108.505
S3	C2	H8	103.672	H4	C1	H5	107.876
H4	C1	H6	108.515	H5	C1	H6	108.085
H7	C2	H8	107.488

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.022
2	C	0.502
3	S	0.167
4	H	-0.337
5	H	-0.332
6	H	-0.294
7	H	-0.372
8	H	-0.331
9	H	-0.026

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

	x	y	z	Total
	1.547	0.186	0.642	1.685
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.802	1.292	-0.620
y	1.292	-28.035	-1.654
z	-0.620	-1.654	-27.564

Traceless
	x	y	z
x	-2.002	1.292	-0.620
y	1.292	0.648	-1.654
z	-0.620	-1.654	1.354

Polar
3z²-r²	2.709
x²-y²	-1.766
xy	1.292
xz	-0.620
yz	-1.654

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

	x	y	z
x	9.353	0.231	-0.070
y	0.231	7.302	0.029
z	-0.070	0.029	6.809

<r²> (average value of r²) Å²

<r²>	86.990
(<r²>)^1/2	9.327

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: BLYP/aug-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: BLYP/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)