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/daug-cc-pVDZ

	hartrees
Energy at 0K	-477.963078
Energy at 298.15K
HF Energy	-477.963078
Nuclear repulsion energy	105.502580

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/daug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3026	3026	27.09
2	A'	2985	2985	20.91
3	A'	2960	2960	23.23
4	A'	2569	2569	6.11
5	A'	1439	1439	2.13
6	A'	1418	1418	1.81
7	A'	1350	1350	2.99
8	A'	1234	1234	35.90
9	A'	1065	1065	0.54
10	A'	954	954	5.38
11	A'	815	815	0.55
12	A'	616	616	2.89
13	A'	291	291	2.23
14	A"	3046	3046	27.98
15	A"	3023	3023	2.23
16	A"	1428	1428	8.18
17	A"	1217	1217	0.36
18	A"	998	998	0.44
19	A"	760	760	3.20
20	A"	237	237	0.31
21	A"	124	124	11.79

Unscaled Zero Point Vibrational Energy (zpe) 15776.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15776.9 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 BLYP/daug-cc-pVDZ

A	B	C
0.93470	0.17434	0.15573

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

Geometric Data calculated at BLYP/daug-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	1.891	0.190	0.896
H6	1.891	0.190	-0.896
H7	-0.349	1.386	0.898
H8	-0.349	1.386	-0.898
H9	-2.068	-0.462	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5365	2.7933	1.1056	1.1046	1.1046	2.1859	2.1859	3.7907
C2	1.5365		1.8779	2.1745	2.1942	2.1942	1.1028	1.1028	2.4482
S3	2.7933	1.8779		3.7845	2.9933	2.9933	2.4604	2.4604	1.3675
H4	1.1056	2.1745	3.7845		1.7886	1.7886	2.5259	2.5259	4.6105
H5	1.1046	2.1942	2.9933	1.7886		1.7910	2.5400	3.1093	4.1113
H6	1.1046	2.1942	2.9933	1.7886	1.7910		3.1093	2.5400	4.1113
H7	2.1859	1.1028	2.4604	2.5259	2.5400	3.1093		1.7956	2.6782
H8	2.1859	1.1028	2.4604	2.5259	3.1093	2.5400	1.7956		2.6782
H9	3.7907	2.4482	1.3675	4.6105	4.1113	4.1113	2.6782	2.6782

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.383	C1	C2	H7	110.752
C1	C2	H8	110.752	C2	C1	H4	109.697
C2	C1	H5	111.306	C2	C1	H6	111.306
C2	S3	H9	96.676	S3	C2	H7	108.450
S3	C2	H8	108.450	H4	C1	H5	108.042
H4	C1	H6	108.042	H5	C1	H6	108.334
H7	C2	H8	108.992

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.246
2	C	1.613
3	S	0.041
4	H	-0.557
5	H	-0.416
6	H	-0.416
7	H	-0.761
8	H	-0.761
9	H	0.010

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

	x	y	z	Total
	0.150	1.667	0.000	1.674
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.839	-0.280	0.000
y	-0.280	-28.809	0.000
z	0.000	0.000	-29.691

Traceless
	x	y	z
x	3.410	-0.280	0.000
y	-0.280	-1.043	0.000
z	0.000	0.000	-2.367

Polar
3z²-r²	-4.734
x²-y²	2.969
xy	-0.280
xz	0.000
yz	0.000

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

	x	y	z
x	8.559	1.020	0.000
y	1.020	8.152	0.000
z	0.000	0.000	6.996

<r²> (average value of r²) Å²

<r²>	86.429
(<r²>)^1/2	9.297

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/daug-cc-pVDZ

	hartrees
Energy at 0K	-477.963895
Energy at 298.15K
HF Energy	-477.963895
Nuclear repulsion energy	105.289469

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/daug-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	3046	3046	30.52	11.46	0.75	0.86
2	A	3025	3025	3.56	97.69	0.75	0.86
3	A	3015	3015	30.81	100.14	0.66	0.80
4	A	2985	2985	13.16	143.78	0.09	0.17
5	A	2950	2950	31.92	237.71	0.06	0.11
6	A	2564	2564	6.09	123.79	0.20	0.33
7	A	1433	1433	2.13	3.13	0.75	0.86
8	A	1424	1424	8.89	5.73	0.74	0.85
9	A	1406	1406	0.76	8.18	0.71	0.83
10	A	1346	1346	3.25	1.13	0.65	0.79
11	A	1243	1243	19.80	3.22	0.28	0.44
12	A	1226	1226	6.67	1.51	0.65	0.79
13	A	1072	1072	4.88	4.03	0.30	0.46
14	A	1021	1021	0.45	4.18	0.18	0.30
15	A	943	943	8.76	4.21	0.74	0.85
16	A	835	835	4.34	2.15	0.23	0.37
17	A	706	706	1.43	2.57	0.24	0.38
18	A	606	606	5.13	15.22	0.19	0.33
19	A	314	314	0.83	1.85	0.20	0.33
20	A	244	244	1.00	0.17	0.35	0.52
21	A	191	191	11.44	0.82	0.48	0.65

Unscaled Zero Point Vibrational Energy (zpe) 15796.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15796.6 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/daug-cc-pVDZ

A	B	C
0.94504	0.16844	0.15500

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

Geometric Data calculated at BLYP/daug-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	0.649	0.092
S3	-1.188	-0.100	-0.083
H4	2.641	0.168	0.015
H5	1.636	-1.118	0.747
H6	1.620	-0.879	-1.025
H7	0.567	1.183	1.056
H8	0.553	1.409	-0.709
H9	-1.118	-0.909	1.018

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5362	2.8685	1.1075	1.1049	1.1037	2.1946	2.1892	3.0358
C2	1.5362		1.8710	2.1791	2.1917	2.1911	1.1033	1.1044	2.4409
S3	2.8685	1.8710		3.8399	3.1149	3.0631	2.4551	2.3877	1.3684
H4	1.1075	2.1791	3.8399		1.7885	1.7947	2.5323	2.5344	4.0364
H5	1.1049	2.1917	3.1149	1.7885		1.7883	2.5553	3.1107	2.7749
H6	1.1037	2.1911	3.0631	1.7947	1.7883		3.1133	2.5446	3.4165
H7	2.1946	1.1033	2.4551	2.5323	2.5553	3.1133		1.7797	2.6862
H8	2.1892	1.1044	2.3877	2.5344	3.1107	2.5446	1.7797		3.3386
H9	3.0358	2.4409	1.3684	4.0364	2.7749	3.4165	2.6862	3.3386

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.323	C1	C2	H7	111.435
C1	C2	H8	110.946	C2	C1	H4	109.964
C2	C1	H5	111.110	C2	C1	H6	111.139
C2	S3	H9	96.560	S3	C2	H7	108.491
S3	C2	H8	103.733	H4	C1	H5	107.878
H4	C1	H6	108.516	H5	C1	H6	108.129
H7	C2	H8	107.437

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.281
2	C	1.064
3	S	0.322
4	H	-0.635
5	H	-0.328
6	H	-0.394
7	H	-0.610
8	H	-0.715
9	H	0.015

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

	x	y	z	Total
	1.543	0.189	0.638	1.680
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.767	1.286	-0.606
y	1.286	-28.060	-1.660
z	-0.606	-1.660	-27.567

Traceless
	x	y	z
x	-1.954	1.286	-0.606
y	1.286	0.608	-1.660
z	-0.606	-1.660	1.346

Polar
3z²-r²	2.692
x²-y²	-1.708
xy	1.286
xz	-0.606
yz	-1.660

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

	x	y	z
x	9.420	0.204	-0.099
y	0.204	7.448	0.052
z	-0.099	0.052	6.973

<r²> (average value of r²) Å²

<r²>	86.994
(<r²>)^1/2	9.327

All results from a given calculation for CH₃CH₂SH (ethanethiol)

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)