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 B2PLYP/cc-pVDZ

	hartrees
Energy at 0K	-477.772648
Energy at 298.15K
HF Energy	-477.630626
Nuclear repulsion energy	106.757015

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 B2PLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3013	20.51
2	A'	3083	2952	23.85
3	A'	3063	2933	20.92
4	A'	2709	2594	8.80
5	A'	1494	1431	1.78
6	A'	1483	1421	1.62
7	A'	1408	1348	2.24
8	A'	1299	1244	38.70
9	A'	1118	1071	1.40
10	A'	1007	965	3.35
11	A'	864	828	1.23
12	A'	679	651	1.46
13	A'	304	291	2.23
14	A"	3156	3023	30.61
15	A"	3132	3000	1.05
16	A"	1482	1419	7.27
17	A"	1270	1216	0.72
18	A"	1043	999	0.29
19	A"	794	760	3.22
20	A"	261	250	0.85
21	A"	170	163	17.56

Unscaled Zero Point Vibrational Energy (zpe) 16482.5 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 15785.3 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 B2PLYP/cc-pVDZ

A	B	C
0.94798	0.17963	0.16022

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

Geometric Data calculated at B2PLYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.520	0.700	0.000
C2	0.000	0.834	0.000
S3	-0.758	-0.846	0.000
H4	1.989	1.696	0.000
H5	1.870	0.156	0.891
H6	1.870	0.156	-0.891
H7	-0.339	1.381	0.892
H8	-0.339	1.381	-0.892
H9	-2.048	-0.439	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5259	2.7524	1.1010	1.1007	1.1007	2.1718	2.1718	3.7451
C2	1.5259		1.8432	2.1675	2.1792	2.1792	1.1000	1.1000	2.4115
S3	2.7524	1.8432		3.7422	2.9497	2.9497	2.4349	2.4349	1.3530
H4	1.1010	2.1675	3.7422		1.7827	1.7827	2.5134	2.5134	4.5666
H5	1.1007	2.1792	2.9497	1.7827		1.7825	2.5254	3.0918	4.0614
H6	1.1007	2.1792	2.9497	1.7827	1.7825		3.0918	2.5254	4.0614
H7	2.1718	1.1000	2.4349	2.5134	2.5254	3.0918		1.7848	2.6508
H8	2.1718	1.1000	2.4349	2.5134	3.0918	2.5254	1.7848		2.6508
H9	3.7451	2.4115	1.3530	4.5666	4.0614	4.0614	2.6508	2.6508

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.204	C1	C2	H7	110.556
C1	C2	H8	110.556	C2	C1	H4	110.155
C2	C1	H5	111.097	C2	C1	H6	111.097
C2	S3	H9	96.765	S3	C2	H7	109.020
S3	C2	H8	109.020	H4	C1	H5	108.128
H4	C1	H6	108.128	H5	C1	H6	108.126
H7	C2	H8	108.451

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.049
2	C	-0.152
3	S	-0.103
4	H	0.036
5	H	0.044
6	H	0.044
7	H	0.056
8	H	0.056
9	H	0.068

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

	x	y	z	Total
	-0.060	1.572	0.000	1.574
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.887	-0.169	0.000
y	-0.169	-28.208	0.000
z	0.000	0.000	-28.831

Traceless
	x	y	z
x	3.632	-0.169	0.000
y	-0.169	-1.349	0.000
z	0.000	0.000	-2.284

Polar
3z²-r²	-4.567
x²-y²	3.321
xy	-0.169
xz	0.000
yz	0.000

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

	x	y	z
x	6.661	0.824	0.000
y	0.824	6.131	0.000
z	0.000	0.000	4.371

<r²> (average value of r²) Å²

<r²>	84.146
(<r²>)^1/2	9.173

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/cc-pVDZ

	hartrees
Energy at 0K	-477.773786
Energy at 298.15K	-477.780130
HF Energy	-477.631601
Nuclear repulsion energy	106.490986

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 B2PLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3026	26.49
2	A	3137	3005	14.46
3	A	3129	2996	14.90
4	A	3085	2954	17.45
5	A	3055	2926	25.66
6	A	2704	2590	8.49
7	A	1488	1425	2.02
8	A	1480	1417	8.36
9	A	1470	1408	0.73
10	A	1406	1347	1.70
11	A	1304	1249	23.26
12	A	1280	1226	3.65
13	A	1123	1075	6.22
14	A	1074	1028	0.67
15	A	997	955	6.13
16	A	874	837	5.95
17	A	740	709	1.63
18	A	663	635	3.82
19	A	331	317	1.89
20	A	272	260	2.58
21	A	224	215	15.55

Unscaled Zero Point Vibrational Energy (zpe) 16497.0 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 15799.2 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 B2PLYP/cc-pVDZ

A	B	C
0.95691	0.17339	0.15925

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

Geometric Data calculated at B2PLYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.646	-0.352	-0.054
C2	0.502	0.645	0.091
S3	-1.171	-0.100	-0.081
H4	2.618	0.165	0.013
H5	1.613	-1.111	0.744
H6	1.593	-0.875	-1.020
H7	0.556	1.182	1.050
H8	0.539	1.403	-0.707
H9	-1.083	-0.917	0.995

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5247	2.8285	1.1027	1.1014	1.0998	2.1819	2.1755	2.9779
C2	1.5247		1.8398	2.1706	2.1779	2.1758	1.1001	1.1010	2.4024
S3	2.8285	1.8398		3.7990	3.0741	3.0200	2.4299	2.3612	1.3539
H4	1.1027	2.1706	3.7990		1.7813	1.7884	2.5220	2.5239	3.9789
H5	1.1014	2.1779	3.0741	1.7813		1.7801	2.5431	3.0946	2.7143
H6	1.0998	2.1758	3.0200	1.7884	1.7801		3.0968	2.5288	3.3504
H7	2.1819	1.1001	2.4299	2.5220	2.5431	3.0968		1.7709	2.6634
H8	2.1755	1.1010	2.3612	2.5239	3.0946	2.5288	1.7709		3.3031
H9	2.9779	2.4024	1.3539	3.9789	2.7143	3.3504	2.6634	3.3031

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.098	C1	C2	H7	111.435
C1	C2	H8	110.867	C2	C1	H4	110.375
C2	C1	H5	111.040	C2	C1	H6	110.965
C2	S3	H9	96.377	S3	C2	H7	108.864
S3	C2	H8	103.974	H4	C1	H5	107.839
H4	C1	H6	108.579	H5	C1	H6	107.934
H7	C2	H8	107.136

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.029
2	C	-0.158
3	S	-0.102
4	H	0.030
5	H	0.030
6	H	0.042
7	H	0.057
8	H	0.063
9	H	0.068

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

	x	y	z	Total
	1.407	0.074	0.732	1.588
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.054	1.307	-0.760
y	1.307	-27.176	-1.606
z	-0.760	-1.606	-26.898

Traceless
	x	y	z
x	-2.017	1.307	-0.760
y	1.307	0.800	-1.606
z	-0.760	-1.606	1.217

Polar
3z²-r²	2.435
x²-y²	-1.878
xy	1.307
xz	-0.760
yz	-1.606

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

	x	y	z
x	6.990	0.513	0.040
y	0.513	5.256	-0.444
z	0.040	-0.444	5.055

<r²> (average value of r²) Å²

<r²>	84.775
(<r²>)^1/2	9.207

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B2PLYP/cc-pVDZ

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: B2PLYP/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)