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 B3LYP/aug-cc-pVQZ

	hartrees
Energy at 0K	-478.096066
Energy at 298.15K
HF Energy	-478.096066
Nuclear repulsion energy	107.189992

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 B3LYP/aug-cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3093	2997	24.34
2	A'	3054	2959	17.93
3	A'	3031	2937	20.41
4	A'	2665	2582	3.37
5	A'	1505	1458	2.67
6	A'	1493	1446	2.84
7	A'	1418	1374	2.98
8	A'	1301	1260	31.20
9	A'	1111	1076	1.05
10	A'	991	960	4.05
11	A'	858	831	0.87
12	A'	663	642	1.71
13	A'	302	293	2.01
14	A"	3110	3013	23.15
15	A"	3086	2990	1.63
16	A"	1495	1449	8.88
17	A"	1271	1232	0.32
18	A"	1045	1013	0.43
19	A"	792	768	3.37
20	A"	248	240	0.68
21	A"	162	157	12.67

Unscaled Zero Point Vibrational Energy (zpe) 16345.8 cm^-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 15837.4 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 B3LYP/aug-cc-pVQZ

A	B	C
0.96084	0.18029	0.16092

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

Geometric Data calculated at B3LYP/aug-cc-pVQZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.517	0.701	0.000
C2	0.000	0.832	0.000
S3	-0.756	-0.844	0.000
H4	1.977	1.689	0.000
H5	1.868	0.166	0.882
H6	1.868	0.166	-0.882
H7	-0.339	1.369	0.884
H8	-0.339	1.369	-0.884
H9	-2.041	-0.453	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5228	2.7485	1.0903	1.0898	1.0898	2.1612	2.1612	3.7409
C2	1.5228		1.8387	2.1552	2.1703	2.1703	1.0878	1.0878	2.4122
S3	2.7485	1.8387		3.7268	2.9465	2.9465	2.4189	2.4189	1.3431
H4	1.0903	2.1552	3.7268		1.7639	1.7639	2.4994	2.4994	4.5541
H5	1.0898	2.1703	2.9465	1.7639		1.7647	2.5128	3.0712	4.0547
H6	1.0898	2.1703	2.9465	1.7639	1.7647		3.0712	2.5128	4.0547
H7	2.1612	1.0878	2.4189	2.4994	2.5128	3.0712		1.7671	2.6457
H8	2.1612	1.0878	2.4189	2.4994	3.0712	2.5128	1.7671		2.6457
H9	3.7409	2.4122	1.3431	4.5541	4.0547	4.0547	2.6457	2.6457

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.338	C1	C2	H7	110.647
C1	C2	H8	110.647	C2	C1	H4	110.025
C2	C1	H5	111.263	C2	C1	H6	111.263
C2	S3	H9	97.374	S3	C2	H7	108.767
S3	C2	H8	108.767	H4	C1	H5	108.022
H4	C1	H6	108.022	H5	C1	H6	108.124
H7	C2	H8	108.628

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVQZ Charges (e)

Number	Element	Mulliken
1	C	-0.752
2	C	-0.610
3	S	0.019
4	H	0.293
5	H	0.262
6	H	0.262
7	H	0.281
8	H	0.281
9	H	-0.038

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

	x	y	z	Total
	0.129	1.661	0.000	1.666
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.436	-0.272	0.000
y	-0.272	-28.463	0.000
z	0.000	0.000	-29.247

Traceless
	x	y	z
x	3.420	-0.272	0.000
y	-0.272	-1.122	0.000
z	0.000	0.000	-2.298

Polar
3z²-r²	-4.596
x²-y²	3.028
xy	-0.272
xz	0.000
yz	0.000

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

	x	y	z
x	8.055	0.932	0.000
y	0.932	7.672	0.000
z	0.000	0.000	6.599

<r²> (average value of r²) Å²

<r²>	84.027
(<r²>)^1/2	9.167

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVQZ

	hartrees
Energy at 0K	-478.096837
Energy at 298.15K
HF Energy	-478.096837
Nuclear repulsion energy	106.920030

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 B3LYP/aug-cc-pVQZ

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	3111	3014	25.10	10.47	0.75	0.86
2	A	3088	2992	6.74	81.92	0.75	0.86
3	A	3081	2985	24.35	96.23	0.64	0.78
4	A	3053	2958	10.04	136.04	0.10	0.18
5	A	3023	2929	27.14	202.35	0.05	0.09
6	A	2662	2580	3.28	115.74	0.21	0.34
7	A	1500	1453	2.81	2.47	0.75	0.86
8	A	1492	1446	9.68	4.99	0.74	0.85
9	A	1480	1434	1.37	7.87	0.71	0.83
10	A	1416	1372	3.55	0.41	0.70	0.82
11	A	1308	1267	19.05	2.71	0.27	0.43
12	A	1283	1243	3.29	1.54	0.74	0.85
13	A	1122	1087	6.44	3.31	0.30	0.46
14	A	1064	1031	0.20	3.75	0.15	0.26
15	A	981	951	7.08	3.94	0.74	0.85
16	A	875	848	5.18	1.72	0.25	0.40
17	A	736	713	1.54	2.42	0.22	0.37
18	A	648	628	3.58	13.98	0.20	0.33
19	A	327	317	1.05	1.53	0.20	0.34
20	A	255	247	1.65	0.18	0.35	0.52
21	A	213	206	11.47	0.59	0.51	0.67

Unscaled Zero Point Vibrational Energy (zpe) 16358.0 cm^-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 15849.3 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 B3LYP/aug-cc-pVQZ

A	B	C
0.97174	0.17390	0.15981

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

Geometric Data calculated at B3LYP/aug-cc-pVQZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.646	-0.350	-0.052
C2	0.501	0.641	0.091
S3	-1.168	-0.100	-0.081
H4	2.606	0.167	0.019
H5	1.614	-1.104	0.734
H6	1.603	-0.863	-1.012
H7	0.550	1.172	1.040
H8	0.536	1.391	-0.699
H9	-1.098	-0.916	0.984

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5216	2.8260	1.0920	1.0900	1.0889	2.1701	2.1639	2.9874
C2	1.5216		1.8344	2.1589	2.1677	2.1668	1.0881	1.0893	2.4037
S3	2.8260	1.8344		3.7849	3.0682	3.0219	2.4136	2.3469	1.3438
H4	1.0920	2.1589	3.7849		1.7633	1.7690	2.5052	2.5100	3.9771
H5	1.0900	2.1677	3.0682	1.7633		1.7619	2.5305	3.0726	2.7295
H6	1.0889	2.1668	3.0219	1.7690	1.7619		3.0754	2.5141	3.3588
H7	2.1701	1.0881	2.4136	2.5052	2.5305	3.0754		1.7523	2.6597
H8	2.1639	1.0893	2.3469	2.5100	3.0726	2.5141	1.7523		3.2895
H9	2.9874	2.4037	1.3438	3.9771	2.7295	3.3588	2.6597	3.2895

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.400	C1	C2	H7	111.433
C1	C2	H8	110.865	C2	C1	H4	110.303
C2	C1	H5	111.126	C2	C1	H6	111.124
C2	S3	H9	97.071	S3	C2	H7	108.642
S3	C2	H8	103.838	H4	C1	H5	107.825
H4	C1	H6	108.417	H5	C1	H6	107.926
H7	C2	H8	107.172

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVQZ Charges (e)

Number	Element	Mulliken
1	C	-0.786
2	C	-0.617
3	S	0.034
4	H	0.266
5	H	0.262
6	H	0.280
7	H	0.281
8	H	0.323
9	H	-0.043

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

	x	y	z	Total
	1.544	0.180	0.644	1.682
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.403	1.267	-0.617
y	1.267	-27.567	-1.650
z	-0.617	-1.650	-27.236

Traceless
	x	y	z
x	-2.001	1.267	-0.617
y	1.267	0.752	-1.650
z	-0.617	-1.650	1.249

Polar
3z²-r²	2.498
x²-y²	-1.835
xy	1.267
xz	-0.617
yz	-1.650

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

	x	y	z
x	8.794	0.205	-0.081
y	0.205	7.028	0.043
z	-0.081	0.043	6.587

<r²> (average value of r²) Å²

<r²>	84.673
(<r²>)^1/2	9.202

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B3LYP/aug-cc-pVQZ

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: B3LYP/aug-cc-pVQZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)