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 mPW1PW91/6-31G**

	hartrees
Energy at 0K	-478.003085
Energy at 298.15K	-478.009315
HF Energy	-478.003085
Nuclear repulsion energy	107.385921

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3009	19.29
2	A'	3099	2949	22.67
3	A'	3078	2929	18.30
4	A'	2728	2595	14.55
5	A'	1520	1447	2.86
6	A'	1506	1433	3.16
7	A'	1430	1361	5.29
8	A'	1320	1256	40.00
9	A'	1130	1075	2.36
10	A'	1014	965	3.90
11	A'	874	831	2.73
12	A'	693	659	1.23
13	A'	303	289	2.84
14	A"	3174	3020	26.34
15	A"	3150	2997	0.34
16	A"	1510	1437	8.77
17	A"	1282	1220	0.71
18	A"	1061	1010	0.24
19	A"	798	759	4.92
20	A"	261	248	0.78
21	A"	161	154	22.76

Unscaled Zero Point Vibrational Energy (zpe) 16626.4 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 15820.0 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 mPW1PW91/6-31G**

A	B	C
0.96031	0.18155	0.16196

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.515	0.693	0.000
C2	0.000	0.828	0.000
S3	-0.755	-0.839	0.000
H4	1.979	1.682	0.000
H5	1.863	0.155	0.885
H6	1.863	0.155	-0.885
H7	-0.334	1.372	0.886
H8	-0.334	1.372	-0.886
H9	-2.039	-0.443	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5207	2.7383	1.0929	1.0925	1.0925	2.1595	2.1595	3.7310
C2	1.5207		1.8304	2.1552	2.1698	2.1698	1.0920	1.0920	2.4032
S3	2.7383	1.8304		3.7190	2.9373	2.9373	2.4192	2.4192	1.3437
H4	1.0929	2.1552	3.7190		1.7686	1.7686	2.4958	2.4958	4.5456
H5	1.0925	2.1698	2.9373	1.7686		1.7697	2.5116	3.0732	4.0461
H6	1.0925	2.1698	2.9373	1.7686	1.7697		3.0732	2.5116	4.0461
H7	2.1595	1.0920	2.4192	2.4958	2.5116	3.0732		1.7723	2.6439
H8	2.1595	1.0920	2.4192	2.4958	3.0732	2.5116	1.7723		2.6439
H9	3.7310	2.4032	1.3437	4.5456	4.0461	4.0461	2.6439	2.6439

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.252	C1	C2	H7	110.410
C1	C2	H8	110.410	C2	C1	H4	110.019
C2	C1	H5	111.207	C2	C1	H6	111.207
C2	S3	H9	97.235	S3	C2	H7	109.128
S3	C2	H8	109.128	H4	C1	H5	108.055
H4	C1	H6	108.055	H5	C1	H6	108.182
H7	C2	H8	108.485

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.409
2	C	-0.398
3	S	-0.052
4	H	0.145
5	H	0.154
6	H	0.154
7	H	0.167
8	H	0.167
9	H	0.071

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

	x	y	z	Total
	-0.050	1.815	0.000	1.816
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.222	-0.195	0.000
y	-0.195	-28.062	0.000
z	0.000	0.000	-28.664

Traceless
	x	y	z
x	4.141	-0.195	0.000
y	-0.195	-1.619	0.000
z	0.000	0.000	-2.522

Polar
3z²-r²	-5.044
x²-y²	3.840
xy	-0.195
xz	0.000
yz	0.000

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

	x	y	z
x	6.288	0.807	0.000
y	0.807	5.901	0.000
z	0.000	0.000	4.523

<r²> (average value of r²) Å²

<r²>	83.219
(<r²>)^1/2	9.122

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-478.005401
Energy at 298.15K	-478.011758
HF Energy	-478.005401
Nuclear repulsion energy	107.126774

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3021	23.91
2	A	3154	3001	11.99
3	A	3145	2992	14.69
4	A	3102	2951	15.04
5	A	3070	2921	23.30
6	A	2730	2598	13.41
7	A	1516	1442	3.06
8	A	1508	1435	9.93
9	A	1495	1422	2.02
10	A	1428	1359	4.05
11	A	1325	1261	19.80
12	A	1293	1230	4.31
13	A	1138	1083	11.43
14	A	1083	1031	0.35
15	A	1005	956	7.56
16	A	884	841	9.88
17	A	747	710	2.35
18	A	677	644	3.89
19	A	331	315	2.69
20	A	269	256	3.36
21	A	232	220	19.22

Unscaled Zero Point Vibrational Energy (zpe) 16651.8 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 15844.2 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 mPW1PW91/6-31G**

A	B	C
0.96912	0.17538	0.16090

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.639	-0.349	-0.054
C2	0.497	0.642	0.091
S3	-1.165	-0.099	-0.079
H4	2.601	0.166	0.014
H5	1.610	-1.104	0.736
H6	1.590	-0.866	-1.014
H7	0.552	1.177	1.042
H8	0.535	1.394	-0.700
H9	-1.069	-0.942	0.964

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5189	2.8144	1.0944	1.0932	1.0918	2.1705	2.1625	2.9520
C2	1.5189		1.8271	2.1589	2.1688	2.1659	1.0923	1.0928	2.3916
S3	2.8144	1.8271		3.7764	3.0614	3.0081	2.4151	2.3460	1.3443
H4	1.0944	2.1589	3.7764		1.7666	1.7740	2.5054	2.5074	3.9495
H5	1.0932	2.1688	3.0614	1.7666		1.7667	2.5333	3.0761	2.6927
H6	1.0918	2.1659	3.0081	1.7740	1.7667		3.0789	2.5142	3.3141
H7	2.1705	1.0923	2.4151	2.5054	2.5333	3.0789		1.7556	2.6691
H8	2.1625	1.0928	2.3460	2.5074	3.0761	2.5142	1.7556		3.2859
H9	2.9520	2.3916	1.3443	3.9495	2.6927	3.3141	2.6691	3.2859

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.203	C1	C2	H7	111.404
C1	C2	H8	110.729	C2	C1	H4	110.343
C2	C1	H5	111.209	C2	C1	H6	111.061
C2	S3	H9	96.714	S3	C2	H7	109.028
S3	C2	H8	104.077	H4	C1	H5	107.714
H4	C1	H6	108.478	H5	C1	H6	107.915
H7	C2	H8	106.922

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.389
2	C	-0.410
3	S	-0.051
4	H	0.139
5	H	0.138
6	H	0.155
7	H	0.170
8	H	0.174
9	H	0.073

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

	x	y	z	Total
	1.664	0.054	0.820	1.856
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.881	1.367	-0.870
y	1.367	-26.656	-1.707
z	-0.870	-1.707	-26.711

Traceless
	x	y	z
x	-2.198	1.367	-0.870
y	1.367	1.140	-1.707
z	-0.870	-1.707	1.057

Polar
3z²-r²	2.115
x²-y²	-2.226
xy	1.367
xz	-0.870
yz	-1.707

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

	x	y	z
x	6.736	0.437	0.022
y	0.437	5.147	-0.323
z	0.022	-0.323	4.933

<r²> (average value of r²) Å²

<r²>	83.851
(<r²>)^1/2	9.157

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: mPW1PW91/6-31G**

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: mPW1PW91/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)