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 M06-2X/6-31+G**

	hartrees
Energy at 0K	-477.931640
Energy at 298.15K
HF Energy	-477.931640
Nuclear repulsion energy	107.437489

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 M06-2X/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	2998	18.63
2	A'	3096	2948	21.20
3	A'	3068	2921	19.65
4	A'	2685	2556	9.88
5	A'	1512	1440	3.61
6	A'	1502	1430	3.10
7	A'	1422	1354	6.79
8	A'	1314	1251	43.09
9	A'	1125	1072	2.94
10	A'	1013	965	3.06
11	A'	877	835	3.26
12	A'	707	673	1.06
13	A'	310	295	2.83
14	A"	3163	3012	22.47
15	A"	3142	2992	0.42
16	A"	1499	1428	10.81
17	A"	1274	1213	0.66
18	A"	1055	1004	0.41
19	A"	797	759	3.30
20	A"	249	237	0.07
21	A"	254i	242i	23.52

Unscaled Zero Point Vibrational Energy (zpe) 16351.7 cm^-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 15570.1 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 M06-2X/6-31+G**

A	B	C
0.95091	0.18260	0.16256

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

Geometric Data calculated at M06-2X/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.516	0.679	0.000
C2	0.000	0.833	0.000
S3	-0.757	-0.833	0.000
H4	1.995	1.662	0.000
H5	1.854	0.134	0.886
H6	1.854	0.134	-0.886
H7	-0.327	1.379	0.888
H8	-0.327	1.379	-0.888
H9	-2.038	-0.433	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5241	2.7300	1.0935	1.0936	1.0936	2.1626	2.1626	3.7236
C2	1.5241		1.8301	2.1601	2.1702	2.1702	1.0922	1.0922	2.3987
S3	2.7300	1.8301		3.7145	2.9216	2.9216	2.4217	2.4217	1.3420
H4	1.0935	2.1601	3.7145		1.7720	1.7720	2.5021	2.5021	4.5439
H5	1.0936	2.1702	2.9216	1.7720		1.7724	2.5110	3.0745	4.0309
H6	1.0936	2.1702	2.9216	1.7720	1.7724		3.0745	2.5110	4.0309
H7	2.1626	1.0922	2.4217	2.5021	2.5110	3.0745		1.7758	2.6445
H8	2.1626	1.0922	2.4217	2.5021	3.0745	2.5110	1.7758		2.6445
H9	3.7236	2.3987	1.3420	4.5439	4.0309	4.0309	2.6445	2.6445

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.618	C1	C2	H7	110.409
C1	C2	H8	110.409	C2	C1	H4	110.137
C2	C1	H5	110.939	C2	C1	H6	110.939
C2	S3	H9	97.055	S3	C2	H7	109.310
S3	C2	H8	109.310	H4	C1	H5	108.237
H4	C1	H6	108.237	H5	C1	H6	108.259
H7	C2	H8	108.765

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.469
2	C	-0.462
3	S	-0.035
4	H	0.169
5	H	0.176
6	H	0.176
7	H	0.189
8	H	0.189
9	H	0.067

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

	x	y	z	Total
	-0.076	1.805	0.000	1.807
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.972	-0.223	0.000
y	-0.223	-28.698	0.000
z	0.000	0.000	-29.389

Traceless
	x	y	z
x	4.071	-0.223	0.000
y	-0.223	-1.517	0.000
z	0.000	0.000	-2.554

Polar
3z²-r²	-5.109
x²-y²	3.725
xy	-0.223
xz	0.000
yz	0.000

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

	x	y	z
x	6.827	0.855	0.000
y	0.855	6.655	0.000
z	0.000	0.000	5.692

<r²> (average value of r²) Å²

<r²>	83.439
(<r²>)^1/2	9.134

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/6-31+G**

	hartrees
Energy at 0K	-477.932696
Energy at 298.15K	-477.939038
HF Energy	-477.932696
Nuclear repulsion energy	107.168201

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 M06-2X/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3010	21.39
2	A	3145	2994	10.90
3	A	3134	2984	15.30
4	A	3095	2947	14.99
5	A	3061	2915	22.75
6	A	2744	2613	9.86
7	A	1507	1435	4.11
8	A	1500	1428	10.82
9	A	1488	1417	2.00
10	A	1419	1351	5.89
11	A	1317	1254	23.10
12	A	1282	1220	2.67
13	A	1130	1076	10.92
14	A	1079	1028	0.73
15	A	1002	955	6.80
16	A	872	831	9.73
17	A	740	705	2.01
18	A	680	648	4.28
19	A	335	319	2.54
20	A	264	251	3.57
21	A	225	214	17.58

Unscaled Zero Point Vibrational Energy (zpe) 16590.6 cm^-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 15797.6 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 M06-2X/6-31+G**

A	B	C
0.95952	0.17637	0.16140

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

Geometric Data calculated at M06-2X/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.633	-0.352	-0.055
C2	0.496	0.649	0.090
S3	-1.163	-0.099	-0.078
H4	2.601	0.155	0.018
H5	1.590	-1.109	0.734
H6	1.578	-0.865	-1.018
H7	0.554	1.181	1.043
H8	0.539	1.400	-0.703
H9	-1.034	-0.954	0.951

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5225	2.8076	1.0949	1.0943	1.0927	2.1727	2.1657	2.9136
C2	1.5225		1.8275	2.1635	2.1693	2.1664	1.0926	1.0931	2.3774
S3	2.8076	1.8275		3.7735	3.0428	2.9973	2.4169	2.3527	1.3430
H4	1.0949	2.1635	3.7735		1.7699	1.7775	2.5088	2.5147	3.9134
H5	1.0943	2.1693	3.0428	1.7699		1.7693	2.5327	3.0774	2.6382
H6	1.0927	2.1664	2.9973	1.7775	1.7693		3.0795	2.5125	3.2725
H7	2.1727	1.0926	2.4169	2.5088	2.5327	3.0795		1.7598	2.6622
H8	2.1657	1.0931	2.3527	2.5147	3.0774	2.5125	1.7598		3.2788
H9	2.9136	2.3774	1.3430	3.9134	2.6382	3.2725	2.6622	3.2788

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.566	C1	C2	H7	111.308
C1	C2	H8	110.718	C2	C1	H4	110.437
C2	C1	H5	110.928	C2	C1	H6	110.791
C2	S3	H9	95.947	S3	C2	H7	109.113
S3	C2	H8	104.501	H4	C1	H5	107.901
H4	C1	H6	108.687	H5	C1	H6	107.998
H7	C2	H8	107.247

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.541
2	C	-0.371
3	S	-0.037
4	H	0.163
5	H	0.161
6	H	0.178
7	H	0.194
8	H	0.192
9	H	0.061

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

	x	y	z	Total
	1.649	0.089	0.778	1.825
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.630	1.405	-0.753
y	1.405	-27.363	-1.798
z	-0.753	-1.798	-27.389

Traceless
	x	y	z
x	-2.254	1.405	-0.753
y	1.405	1.146	-1.798
z	-0.753	-1.798	1.108

Polar
3z²-r²	2.216
x²-y²	-2.267
xy	1.405
xz	-0.753
yz	-1.798

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

	x	y	z
x	7.598	0.324	-0.050
y	0.324	6.118	-0.051
z	-0.050	-0.051	5.729

<r²> (average value of r²) Å²

<r²>	84.059
(<r²>)^1/2	9.168

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: M06-2X/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: M06-2X/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)