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 B3LYPultrafine/6-31+G**

	hartrees
Energy at 0K	-478.026755
Energy at 298.15K
HF Energy	-478.026755
Nuclear repulsion energy	106.650490

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 B3LYPultrafine/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	2997	26.02
2	A'	3066	2952	23.03
3	A'	3043	2930	24.29
4	A'	2679	2579	15.58
5	A'	1509	1453	3.36
6	A'	1497	1441	3.03
7	A'	1421	1368	4.81
8	A'	1310	1261	47.96
9	A'	1114	1072	2.14
10	A'	994	956	4.18
11	A'	864	831	2.36
12	A'	659	635	1.82
13	A'	302	291	2.86
14	A"	3130	3013	29.25
15	A"	3107	2991	0.47
16	A"	1499	1444	10.40
17	A"	1270	1223	0.66
18	A"	1050	1011	0.49
19	A"	794	764	3.74
20	A"	256	246	1.01
21	A"	174	168	19.76

Unscaled Zero Point Vibrational Energy (zpe) 16424.6 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 15812.0 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 B3LYPultrafine/6-31+G**

A	B	C
0.95339	0.17828	0.15920

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

Geometric Data calculated at B3LYPultrafine/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.522	0.709	0.000
C2	0.000	0.836	0.000
S3	-0.759	-0.851	0.000
H4	1.980	1.704	0.000
H5	1.877	0.174	0.887
H6	1.877	0.174	-0.887
H7	-0.339	1.376	0.888
H8	-0.339	1.376	-0.888
H9	-2.048	-0.454	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5276	2.7637	1.0954	1.0947	1.0947	2.1676	2.1676	3.7544
C2	1.5276		1.8501	2.1618	2.1788	2.1788	1.0934	1.0934	2.4200
S3	2.7637	1.8501		3.7458	2.9638	2.9638	2.4345	2.4345	1.3485
H4	1.0954	2.1618	3.7458		1.7718	1.7718	2.5047	2.5047	4.5691
H5	1.0947	2.1788	2.9638	1.7718		1.7735	2.5211	3.0832	4.0720
H6	1.0947	2.1788	2.9638	1.7718	1.7735		3.0832	2.5211	4.0720
H7	2.1676	1.0934	2.4345	2.5047	2.5211	3.0832		1.7761	2.6565
H8	2.1676	1.0934	2.4345	2.5047	3.0832	2.5211	1.7761		2.6565
H9	3.7544	2.4200	1.3485	4.5691	4.0720	4.0720	2.6565	2.6565

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.446	C1	C2	H7	110.496
C1	C2	H8	110.496	C2	C1	H4	109.918
C2	C1	H5	111.309	C2	C1	H6	111.309
C2	S3	H9	97.078	S3	C2	H7	108.871
S3	C2	H8	108.871	H4	C1	H5	107.993
H4	C1	H6	107.993	H5	C1	H6	108.196
H7	C2	H8	108.624

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.445
2	C	-0.393
3	S	-0.059
4	H	0.156
5	H	0.164
6	H	0.164
7	H	0.177
8	H	0.177
9	H	0.060

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

	x	y	z	Total
	-0.041	1.830	0.000	1.831
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.107	-0.253	0.000
y	-0.253	-28.813	0.000
z	0.000	0.000	-29.493

Traceless
	x	y	z
x	4.046	-0.253	0.000
y	-0.253	-1.512	0.000
z	0.000	0.000	-2.534

Polar
3z²-r²	-5.067
x²-y²	3.706
xy	-0.253
xz	0.000
yz	0.000

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

	x	y	z
x	6.895	0.903	0.000
y	0.903	6.761	0.000
z	0.000	0.000	5.792

<r²> (average value of r²) Å²

<r²>	84.784
(<r²>)^1/2	9.208

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31+G**

	hartrees
Energy at 0K	-478.027729
Energy at 298.15K	-478.034021
HF Energy	-478.027729
Nuclear repulsion energy	106.419908

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 B3LYPultrafine/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3131	3014	29.03
2	A	3110	2994	6.72
3	A	3098	2983	27.39
4	A	3068	2953	14.91
5	A	3034	2921	30.03
6	A	2673	2573	13.24
7	A	1504	1448	3.52
8	A	1497	1441	11.05
9	A	1485	1430	1.71
10	A	1419	1366	4.43
11	A	1315	1266	25.00
12	A	1282	1234	3.82
13	A	1126	1084	11.23
14	A	1068	1028	0.34
15	A	984	947	7.90
16	A	875	843	8.79
17	A	741	714	1.98
18	A	648	624	4.73
19	A	327	315	1.84
20	A	261	251	1.50
21	A	213	205	20.18

Unscaled Zero Point Vibrational Energy (zpe) 16428.6 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 15815.8 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 B3LYPultrafine/6-31+G**

A	B	C
0.96253	0.17234	0.15829

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

Geometric Data calculated at B3LYPultrafine/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.652	-0.352	-0.054
C2	0.505	0.645	0.091
S3	-1.175	-0.099	-0.080
H4	2.616	0.168	0.012
H5	1.626	-1.106	0.740
H6	1.604	-0.872	-1.015
H7	0.559	1.178	1.045
H8	0.542	1.398	-0.702
H9	-1.088	-0.933	0.977

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5269	2.8388	1.0970	1.0953	1.0939	2.1776	2.1713	2.9850
C2	1.5269		1.8449	2.1659	2.1784	2.1755	1.0937	1.0943	2.4105
S3	2.8388	1.8449		3.8015	3.0879	3.0323	2.4295	2.3610	1.3492
H4	1.0970	2.1659	3.8015		1.7706	1.7773	2.5136	2.5144	3.9832
H5	1.0953	2.1784	3.0879	1.7706		1.7705	2.5396	3.0863	2.7304
H6	1.0939	2.1755	3.0323	1.7773	1.7705		3.0880	2.5255	3.3496
H7	2.1776	1.0937	2.4295	2.5136	2.5396	3.0880		1.7604	2.6782
H8	2.1713	1.0943	2.3610	2.5144	3.0863	2.5255	1.7604		3.3026
H9	2.9850	2.4105	1.3492	3.9832	2.7304	3.3496	2.6782	3.3026

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.355	C1	C2	H7	111.319
C1	C2	H8	110.783	C2	C1	H4	110.188
C2	C1	H5	111.283	C2	C1	H6	111.139
C2	S3	H9	96.763	S3	C2	H7	108.826
S3	C2	H8	103.945	H4	C1	H5	107.732
H4	C1	H6	108.432	H5	C1	H6	107.946
H7	C2	H8	107.140

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.516
2	C	-0.306
3	S	-0.060
4	H	0.151
5	H	0.151
6	H	0.166
7	H	0.180
8	H	0.177
9	H	0.057

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

	x	y	z	Total
	1.647	0.104	0.795	1.832
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.715	1.427	-0.822
y	1.427	-27.575	-1.790
z	-0.822	-1.790	-27.381

Traceless
	x	y	z
x	-2.237	1.427	-0.822
y	1.427	0.973	-1.790
z	-0.822	-1.790	1.263

Polar
3z²-r²	2.527
x²-y²	-2.140
xy	1.427
xz	-0.822
yz	-1.790

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

	x	y	z
x	7.819	0.280	-0.064
y	0.280	6.192	0.014
z	-0.064	0.014	5.752

<r²> (average value of r²) Å²

<r²>	85.383
(<r²>)^1/2	9.240

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)