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 B97D3/aug-cc-pVDZ

	hartrees
Energy at 0K	-477.994536
Energy at 298.15K
HF Energy	-477.994536
Nuclear repulsion energy	106.299509

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 B97D3/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3063	3063	28.36
2	A'	3007	3007	26.72
3	A'	2984	2984	26.67
4	A'	2626	2626	7.25
5	A'	1450	1450	1.84
6	A'	1435	1435	1.77
7	A'	1364	1364	3.00
8	A'	1252	1252	35.62
9	A'	1083	1083	0.62
10	A'	973	973	4.88
11	A'	833	833	0.57
12	A'	639	639	2.59
13	A'	300	300	2.19
14	A"	3077	3077	34.27
15	A"	3054	3054	0.40
16	A"	1439	1439	7.90
17	A"	1232	1232	0.43
18	A"	1013	1013	0.45
19	A"	770	770	3.07
20	A"	245	245	0.49
21	A"	154	154	13.12

Unscaled Zero Point Vibrational Energy (zpe) 15995.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15995.5 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 B97D3/aug-cc-pVDZ

A	B	C
0.94217	0.17780	0.15865

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

Geometric Data calculated at B97D3/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.523	0.710	0.000
C2	0.000	0.841	0.000
S3	-0.758	-0.854	0.000
H4	1.984	1.711	0.000
H5	1.876	0.170	0.893
H6	1.876	0.170	-0.893
H7	-0.344	1.381	0.896
H8	-0.344	1.381	-0.896
H9	-2.056	-0.449	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5286	2.7658	1.1026	1.1019	1.1019	2.1766	2.1766	3.7621
C2	1.5286		1.8573	2.1665	2.1834	2.1834	1.1006	1.1006	2.4275
S3	2.7658	1.8573		3.7553	2.9636	2.9636	2.4432	2.4432	1.3600
H4	1.1026	2.1665	3.7553		1.7852	1.7852	2.5162	2.5162	4.5816
H5	1.1019	2.1834	2.9636	1.7852		1.7866	2.5285	3.0974	4.0792
H6	1.1019	2.1834	2.9636	1.7852	1.7866		3.0974	2.5285	4.0792
H7	2.1766	1.1006	2.4432	2.5162	2.5285	3.0974		1.7912	2.6611
H8	2.1766	1.1006	2.4432	2.5162	3.0974	2.5285	1.7912		2.6611
H9	3.7621	2.4275	1.3600	4.5816	4.0792	4.0792	2.6611	2.6611

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.157	C1	C2	H7	110.701
C1	C2	H8	110.701	C2	C1	H4	109.788
C2	C1	H5	111.160	C2	C1	H6	111.160
C2	S3	H9	96.744	S3	C2	H7	108.657
S3	C2	H8	108.657	H4	C1	H5	108.154
H4	C1	H6	108.154	H5	C1	H6	108.323
H7	C2	H8	108.916

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.615
2	C	0.385
3	S	0.056
4	H	-0.193
5	H	-0.186
6	H	-0.186
7	H	-0.273
8	H	-0.273
9	H	0.055

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

	x	y	z	Total
	0.132	1.695	0.000	1.700
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.327	-0.282	0.000
y	-0.282	-28.421	0.000
z	0.000	0.000	-29.237

Traceless
	x	y	z
x	3.502	-0.282	0.000
y	-0.282	-1.139	0.000
z	0.000	0.000	-2.363

Polar
3z²-r²	-4.727
x²-y²	3.094
xy	-0.282
xz	0.000
yz	0.000

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

	x	y	z
x	8.230	0.996	0.000
y	0.996	7.857	0.000
z	0.000	0.000	6.678

<r²> (average value of r²) Å²

<r²>	84.974
(<r²>)^1/2	9.218

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/aug-cc-pVDZ

	hartrees
Energy at 0K	-477.995478
Energy at 298.15K
HF Energy	-477.995478
Nuclear repulsion energy	106.116835

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 B97D3/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	3080	3080	34.53	11.89	0.75	0.86
2	A	3057	3057	10.15	87.17	0.74	0.85
3	A	3048	3048	26.65	108.25	0.70	0.82
4	A	3008	3008	18.97	140.46	0.08	0.14
5	A	2975	2975	35.21	221.43	0.05	0.09
6	A	2618	2618	6.66	116.33	0.20	0.33
7	A	1444	1444	1.87	2.94	0.75	0.86
8	A	1436	1436	8.74	5.18	0.73	0.85
9	A	1422	1422	0.65	7.21	0.71	0.83
10	A	1362	1362	3.17	0.95	0.69	0.81
11	A	1259	1259	20.55	2.68	0.34	0.51
12	A	1240	1240	5.52	1.45	0.72	0.84
13	A	1088	1088	4.72	3.60	0.29	0.45
14	A	1038	1038	0.69	3.95	0.19	0.32
15	A	961	961	7.84	3.99	0.74	0.85
16	A	848	848	4.41	2.08	0.23	0.37
17	A	721	721	1.56	2.33	0.23	0.37
18	A	625	625	4.88	14.12	0.20	0.33
19	A	324	324	1.00	1.47	0.21	0.35
20	A	256	256	1.34	0.18	0.28	0.44
21	A	200	200	12.21	0.70	0.42	0.59

Unscaled Zero Point Vibrational Energy (zpe) 16004.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16004.8 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 B97D3/aug-cc-pVDZ

A	B	C
0.94844	0.17231	0.15810

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

Geometric Data calculated at B97D3/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.650	-0.356	-0.055
C2	0.509	0.650	0.092
S3	-1.176	-0.099	-0.081
H4	2.623	0.161	0.015
H5	1.610	-1.116	0.743
H6	1.595	-0.875	-1.024
H7	0.562	1.181	1.055
H8	0.546	1.408	-0.707
H9	-1.077	-0.937	0.987

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5277	2.8372	1.1044	1.1023	1.1009	2.1861	2.1805	2.9765
C2	1.5277		1.8519	2.1716	2.1799	2.1793	1.1011	1.1020	2.4158
S3	2.8372	1.8519		3.8092	3.0776	3.0277	2.4388	2.3721	1.3607
H4	1.1044	2.1716	3.8092		1.7849	1.7915	2.5251	2.5285	3.9807
H5	1.1023	2.1799	3.0776	1.7849		1.7835	2.5442	3.0987	2.7042
H6	1.1009	2.1793	3.0277	1.7915	1.7835		3.1014	2.5321	3.3446
H7	2.1861	1.1011	2.4388	2.5251	2.5442	3.1014		1.7765	2.6796
H8	2.1805	1.1020	2.3721	2.5285	3.0987	2.5321	1.7765		3.3170
H9	2.9765	2.4158	1.3607	3.9807	2.7042	3.3446	2.6796	3.3170

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.830	C1	C2	H7	111.492
C1	C2	H8	110.990	C2	C1	H4	110.147
C2	C1	H5	110.928	C2	C1	H6	110.957
C2	S3	H9	96.326	S3	C2	H7	108.673
S3	C2	H8	103.932	H4	C1	H5	107.971
H4	C1	H6	108.657	H5	C1	H6	108.088
H7	C2	H8	107.485

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.672
2	C	0.155
3	S	0.108
4	H	-0.207
5	H	-0.207
6	H	-0.168
7	H	-0.226
8	H	-0.182
9	H	0.055

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

	x	y	z	Total
	1.587	0.165	0.645	1.720
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.406	1.280	-0.580
y	1.280	-27.465	-1.690
z	-0.580	-1.690	-27.225

Traceless
	x	y	z
x	-2.061	1.280	-0.580
y	1.280	0.851	-1.690
z	-0.580	-1.690	1.210

Polar
3z²-r²	2.421
x²-y²	-1.941
xy	1.280
xz	-0.580
yz	-1.690

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

	x	y	z
x	9.089	0.218	-0.063
y	0.218	7.161	0.039
z	-0.063	0.039	6.683

<r²> (average value of r²) Å²

<r²>	85.405
(<r²>)^1/2	9.242

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B97D3/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: B97D3/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)