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/CEP-121G

	hartrees
Energy at 0K	-25.016617
Energy at 298.15K	-25.022787
HF Energy	-25.016617
Nuclear repulsion energy	43.379220

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3078	2999	43.53
2	A'	3033	2956	28.36
3	A'	2993	2917	34.35
4	A'	2471	2408	42.88
5	A'	1526	1487	4.80
6	A'	1502	1463	2.11
7	A'	1438	1401	8.66
8	A'	1309	1275	53.77
9	A'	1108	1080	1.78
10	A'	999	973	7.26
11	A'	818	797	2.80
12	A'	618	602	4.63
13	A'	290	283	4.04
14	A"	3113	3034	53.29
15	A"	3082	3004	4.63
16	A"	1515	1476	11.99
17	A"	1270	1237	0.62
18	A"	1047	1020	0.26
19	A"	798	777	5.90
20	A"	248	241	0.62
21	A"	166	162	25.45

Unscaled Zero Point Vibrational Energy (zpe) 16209.2 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 15795.9 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/CEP-121G

A	B	C
0.91735	0.17038	0.15199

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.390	-0.031	0.000
C2	0.000	0.635	0.000
S3	-1.342	-0.741	0.000
H4	2.173	0.740	0.000
H5	1.529	-0.658	0.889
H6	1.529	-0.658	-0.889
H7	-0.147	1.250	0.894
H8	-0.147	1.250	-0.894
H9	-2.449	0.104	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5415	2.8226	1.0989	1.0968	1.0968	2.1914	2.1914	3.8416
C2	1.5415		1.9224	2.1757	2.1913	2.1913	1.0949	1.0949	2.5061
S3	2.8226	1.9224		3.8142	3.0068	3.0068	2.4888	2.4888	1.3934
H4	1.0989	2.1757	3.8142		1.7773	1.7773	2.5379	2.5379	4.6659
H5	1.0968	2.1913	3.0068	1.7773		1.7784	2.5397	3.1031	4.1473
H6	1.0968	2.1913	3.0068	1.7773	1.7784		3.1031	2.5397	4.1473
H7	2.1914	1.0949	2.4888	2.5379	2.5397	3.1031		1.7877	2.7230
H8	2.1914	1.0949	2.4888	2.5379	3.1031	2.5397	1.7877		2.7230
H9	3.8416	2.5061	1.3934	4.6659	4.1473	4.1473	2.7230	2.7230

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.650	C1	C2	H7	111.322
C1	C2	H8	111.322	C2	C1	H4	109.837
C2	C1	H5	111.198	C2	C1	H6	111.198
C2	S3	H9	96.902	S3	C2	H7	107.987
S3	C2	H8	107.987	H4	C1	H5	108.083
H4	C1	H6	108.083	H5	C1	H6	108.331
H7	C2	H8	109.453

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.442
2	C	-0.482
3	S	0.030
4	H	0.155
5	H	0.167
6	H	0.167
7	H	0.182
8	H	0.182
9	H	0.041

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

	x	y	z	Total
	0.620	1.947	0.000	2.043
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.064	-2.204	0.000
y	-2.204	-28.298	0.000
z	0.000	0.000	-28.555

Traceless
	x	y	z
x	3.362	-2.204	0.000
y	-2.204	-1.488	0.000
z	0.000	0.000	-1.874

Polar
3z²-r²	-3.748
x²-y²	3.234
xy	-2.204
xz	0.000
yz	0.000

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

	x	y	z
x	7.726	0.734	0.000
y	0.734	6.147	0.000
z	0.000	0.000	4.773

<r²> (average value of r²) Å²

<r²>	63.673
(<r²>)^1/2	7.980

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-25.017250
Energy at 298.15K	-25.023478
HF Energy	-25.017250
Nuclear repulsion energy	43.438050

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3115	3036	45.18
2	A	3085	3006	11.57
3	A	3065	2987	51.26
4	A	3038	2960	18.27
5	A	2983	2907	39.75
6	A	2471	2408	39.72
7	A	1522	1483	5.29
8	A	1511	1473	12.22
9	A	1496	1458	2.16
10	A	1436	1399	6.99
11	A	1310	1277	26.98
12	A	1277	1245	3.51
13	A	1115	1087	11.30
14	A	1068	1041	0.27
15	A	990	965	11.86
16	A	848	826	9.35
17	A	734	715	2.35
18	A	609	594	7.69
19	A	313	305	2.38
20	A	253	246	1.47
21	A	192	187	23.84

Unscaled Zero Point Vibrational Energy (zpe) 16215.3 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 15801.8 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 B3LYP/CEP-121G

A	B	C
0.92444	0.16460	0.15107

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.680	-0.368	-0.057
C2	0.545	0.665	0.095
S3	-1.208	-0.097	-0.082
H4	2.658	0.134	-0.002
H5	1.643	-1.121	0.741
H6	1.611	-0.888	-1.019
H7	0.590	1.181	1.060
H8	0.577	1.417	-0.700
H9	-1.109	-0.962	1.006

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5414	2.9001	1.1004	1.0980	1.0961	2.1984	2.1939	3.0426
C2	1.5414		1.9194	2.1802	2.1931	2.1882	1.0950	1.0950	2.4920
S3	2.9001	1.9194		3.8729	3.1386	3.0736	2.4834	2.4199	1.3933
H4	1.1004	2.1802	3.8729		1.7768	1.7818	2.5494	2.5420	4.0498
H5	1.0980	2.1931	3.1386	1.7768		1.7760	2.5509	3.1067	2.7685
H6	1.0961	2.1882	3.0736	1.7818	1.7760		3.1056	2.5458	3.3912
H7	2.1984	1.0950	2.4834	2.5494	2.5509	3.1056		1.7762	2.7346
H8	2.1939	1.0950	2.4199	2.5420	3.1067	2.5458	1.7762		3.3774
H9	3.0426	2.4920	1.3933	4.0498	2.7685	3.3912	2.7346	3.3774

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.408	C1	C2	H7	111.880
C1	C2	H8	111.515	C2	C1	H4	110.107
C2	C1	H5	111.268	C2	C1	H6	111.000
C2	S3	H9	96.273	S3	C2	H7	107.793
S3	C2	H8	103.381	H4	C1	H5	107.844
H4	C1	H6	108.433	H5	C1	H6	108.079
H7	C2	H8	108.401

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.413
2	C	-0.498
3	S	0.035
4	H	0.148
5	H	0.149
6	H	0.168
7	H	0.184
8	H	0.188
9	H	0.039

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

	x	y	z	Total
	1.870	0.060	0.935	2.091
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.038	1.528	-1.073
y	1.528	-26.630	-1.707
z	-1.073	-1.707	-26.616

Traceless
	x	y	z
x	-2.415	1.528	-1.073
y	1.528	1.197	-1.707
z	-1.073	-1.707	1.218

Polar
3z²-r²	2.436
x²-y²	-2.408
xy	1.528
xz	-1.073
yz	-1.707

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

	x	y	z
x	7.778	0.618	0.061
y	0.618	5.648	-0.449
z	0.061	-0.449	5.404

<r²> (average value of r²) Å²

<r²>	65.678
(<r²>)^1/2	8.104

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B3LYP/CEP-121G

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/CEP-121G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)