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 wB97X-D/CEP-31G*

	hartrees
Energy at 0K	-25.068002
Energy at 298.15K
HF Energy	-25.068002
Nuclear repulsion energy	43.940146

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 wB97X-D/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3149	50.61
2	A'	3102	3102	42.46
3	A'	3079	3079	34.85
4	A'	2726	2726	29.49
5	A'	1516	1516	3.15
6	A'	1503	1503	2.64
7	A'	1431	1431	5.68
8	A'	1312	1312	44.87
9	A'	1123	1123	2.59
10	A'	1007	1007	3.33
11	A'	872	872	2.43
12	A'	697	697	1.48
13	A'	303	303	2.56
14	A"	3170	3170	76.48
15	A"	3147	3147	0.19
16	A"	1501	1501	9.73
17	A"	1267	1267	1.12
18	A"	1044	1044	0.58
19	A"	788	788	6.25
20	A"	384	384	27.41
21	A"	221	221	0.50

Unscaled Zero Point Vibrational Energy (zpe) 16670.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16670.6 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 wB97X-D/CEP-31G*

A	B	C
0.93227	0.17918	0.15946

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

Geometric Data calculated at wB97X-D/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.534	0.681	0.000
C2	0.000	0.841	0.000
S3	-0.766	-0.839	0.000
H4	2.014	1.673	0.000
H5	1.874	0.134	0.894
H6	1.874	0.134	-0.894
H7	-0.328	1.389	0.894
H8	-0.328	1.389	-0.894
H9	-2.060	-0.431	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5425	2.7568	1.1021	1.1016	1.1016	2.1837	2.1837	3.7624
C2	1.5425		1.8464	2.1792	2.1936	2.1936	1.0992	1.0992	2.4212
S3	2.7568	1.8464		3.7468	2.9522	2.9522	2.4408	2.4408	1.3573
H4	1.1021	2.1792	3.7468		1.7852	1.7852	2.5230	2.5230	4.5855
H5	1.1016	2.1936	2.9522	1.7852		1.7872	2.5349	3.1021	4.0741
H6	1.1016	2.1936	2.9522	1.7852	1.7872		3.1021	2.5349	4.0741
H7	2.1837	1.0992	2.4408	2.5230	2.5349	3.1021		1.7890	2.6673
H8	2.1837	1.0992	2.4408	2.5230	3.1021	2.5349	1.7890		2.6673
H9	3.7624	2.4212	1.3573	4.5855	4.0741	4.0741	2.6673	2.6673

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.545	C1	C2	H7	110.389
C1	C2	H8	110.389	C2	C1	H4	109.864
C2	C1	H5	111.020	C2	C1	H6	111.020
C2	S3	H9	97.001	S3	C2	H7	109.280
S3	C2	H8	109.280	H4	C1	H5	108.212
H4	C1	H6	108.212	H5	C1	H6	108.420
H7	C2	H8	108.937

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.410
2	C	-0.300
3	S	-0.201
4	H	0.159
5	H	0.155
6	H	0.155
7	H	0.163
8	H	0.163
9	H	0.118

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

	x	y	z	Total
	-0.084	1.834	0.000	1.836
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.422	-0.249	0.000
y	-0.249	-27.101	0.000
z	0.000	0.000	-27.882

Traceless
	x	y	z
x	4.070	-0.249	0.000
y	-0.249	-1.449	0.000
z	0.000	0.000	-2.620

Polar
3z²-r²	-5.241
x²-y²	3.679
xy	-0.249
xz	0.000
yz	0.000

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

	x	y	z
x	6.230	0.942	0.000
y	0.942	6.167	0.000
z	0.000	0.000	3.909

<r²> (average value of r²) Å²

<r²>	63.787
(<r²>)^1/2	7.987

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/CEP-31G*

	hartrees
Energy at 0K	-25.068551
Energy at 298.15K
HF Energy	-25.068551
Nuclear repulsion energy	43.995793

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 wB97X-D/CEP-31G*

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	3165	3165	69.51	7.94	0.73	0.84
2	A	3145	3145	17.00	92.17	0.74	0.85
3	A	3134	3134	45.99	92.55	0.65	0.79
4	A	3104	3104	29.77	133.34	0.13	0.24
5	A	3070	3070	41.12	141.09	0.04	0.08
6	A	2715	2715	25.82	124.66	0.35	0.52
7	A	1508	1508	4.32	7.92	0.75	0.86
8	A	1502	1502	11.10	14.90	0.75	0.86
9	A	1493	1493	1.74	19.95	0.71	0.83
10	A	1426	1426	4.17	3.20	0.65	0.79
11	A	1322	1322	22.67	1.80	0.45	0.62
12	A	1280	1280	4.08	13.50	0.75	0.86
13	A	1127	1127	11.64	7.59	0.69	0.82
14	A	1076	1076	0.45	7.59	0.46	0.63
15	A	997	997	8.15	7.84	0.75	0.86
16	A	878	878	9.92	4.28	0.73	0.84
17	A	740	740	2.98	4.48	0.30	0.47
18	A	677	677	4.25	21.45	0.26	0.41
19	A	328	328	1.92	2.36	0.63	0.77
20	A	274	274	11.25	5.71	0.73	0.85
21	A	244	244	10.52	5.80	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 16601.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16601.8 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 wB97X-D/CEP-31G*

A	B	C
0.94206	0.17271	0.15810

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

Geometric Data calculated at wB97X-D/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.652	-0.356	-0.055
C2	0.499	0.656	0.092
S3	-1.174	-0.101	-0.079
H4	2.624	0.163	0.015
H5	1.615	-1.116	0.743
H6	1.598	-0.874	-1.025
H7	0.557	1.190	1.051
H8	0.540	1.409	-0.708
H9	-1.057	-0.962	0.964

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5410	2.8380	1.1039	1.1028	1.1010	2.1940	2.1862	2.9570
C2	1.5410		1.8443	2.1829	2.1926	2.1897	1.0994	1.1001	2.4081
S3	2.8380	1.8443		3.8086	3.0795	3.0293	2.4370	2.3697	1.3579
H4	1.1039	2.1829	3.8086		1.7849	1.7911	2.5307	2.5336	3.9644
H5	1.1028	2.1926	3.0795	1.7849		1.7847	2.5557	3.1045	2.6847
H6	1.1010	2.1897	3.0293	1.7911	1.7847		3.1071	2.5360	3.3181
H7	2.1940	1.0994	2.4370	2.5307	2.5557	3.1071		1.7734	2.6913
H8	2.1862	1.1001	2.3697	2.5336	3.1045	2.5360	1.7734		3.3123
H9	2.9570	2.4081	1.3579	3.9644	2.6847	3.3181	2.6913	3.3123

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.624	C1	C2	H7	111.283
C1	C2	H8	110.627	C2	C1	H4	110.143
C2	C1	H5	110.974	C2	C1	H6	110.851
C2	S3	H9	96.350	S3	C2	H7	109.132
S3	C2	H8	104.323	H4	C1	H5	107.971
H4	C1	H6	108.652	H5	C1	H6	108.160
H7	C2	H8	107.464

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.382
2	C	-0.315
3	S	-0.183
4	H	0.147
5	H	0.138
6	H	0.163
7	H	0.170
8	H	0.158
9	H	0.104

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

	x	y	z	Total
	1.718	0.033	0.844	1.914
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.221	1.585	-0.777
y	1.585	-25.841	-1.881
z	-0.777	-1.881	-25.733

Traceless
	x	y	z
x	-2.435	1.585	-0.777
y	1.585	1.136	-1.881
z	-0.777	-1.881	1.299

Polar
3z²-r²	2.597
x²-y²	-2.380
xy	1.585
xz	-0.777
yz	-1.881

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

	x	y	z
x	6.901	0.540	0.187
y	0.540	4.979	-0.406
z	0.187	-0.406	4.527

<r²> (average value of r²) Å²

<r²>	63.440
(<r²>)^1/2	7.965

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: wB97X-D/CEP-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: wB97X-D/CEP-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)