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/TZVP

	hartrees
Energy at 0K	-478.070029
Energy at 298.15K
HF Energy	-478.070029
Nuclear repulsion energy	106.746933

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	2986	27.54
2	A'	3060	2948	20.93
3	A'	3036	2925	21.65
4	A'	2655	2558	10.34
5	A'	1508	1453	2.69
6	A'	1496	1442	2.48
7	A'	1423	1371	4.90
8	A'	1308	1260	41.36
9	A'	1112	1071	1.52
10	A'	992	956	3.80
11	A'	860	828	1.62
12	A'	656	632	1.97
13	A'	303	292	2.69
14	A"	3119	3005	31.13
15	A"	3094	2981	1.03
16	A"	1497	1442	10.10
17	A"	1274	1227	0.84
18	A"	1047	1009	0.64
19	A"	796	767	3.44
20	A"	256	246	1.04
21	A"	180	174	19.24

Unscaled Zero Point Vibrational Energy (zpe) 16385.2 cm^-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 15785.5 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/TZVP

A	B	C
0.95608	0.17851	0.15940

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

Geometric Data calculated at B3LYPultrafine/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.518	0.713	0.000
C2	0.000	0.838	0.000
S3	-0.756	-0.854	0.000
H4	1.974	1.705	0.000
H5	1.872	0.179	0.884
H6	1.872	0.179	-0.884
H7	-0.341	1.374	0.885
H8	-0.341	1.374	-0.885
H9	-2.047	-0.456	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5231	2.7613	1.0923	1.0915	1.0915	2.1622	2.1622	3.7517
C2	1.5231		1.8524	2.1563	2.1725	2.1725	1.0896	1.0896	2.4215
S3	2.7613	1.8524		3.7418	2.9592	2.9592	2.4324	2.4324	1.3507
H4	1.0923	2.1563	3.7418		1.7663	1.7663	2.5002	2.5002	4.5650
H5	1.0915	2.1725	2.9592	1.7663		1.7682	2.5144	3.0746	4.0677
H6	1.0915	2.1725	2.9592	1.7663	1.7682		3.0746	2.5144	4.0677
H7	2.1622	1.0896	2.4324	2.5002	2.5144	3.0746		1.7708	2.6539
H8	2.1622	1.0896	2.4324	2.5002	3.0746	2.5144	1.7708		2.6539
H9	3.7517	2.4215	1.3507	4.5650	4.0677	4.0677	2.6539	2.6539

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.389	C1	C2	H7	110.600
C1	C2	H8	110.600	C2	C1	H4	109.973
C2	C1	H5	111.313	C2	C1	H6	111.313
C2	S3	H9	96.974	S3	C2	H7	108.754
S3	C2	H8	108.754	H4	C1	H5	107.964
H4	C1	H6	107.964	H5	C1	H6	108.188
H7	C2	H8	108.700

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.358
2	C	-0.258
3	S	-0.117
4	H	0.124
5	H	0.127
6	H	0.127
7	H	0.140
8	H	0.140
9	H	0.075

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

	x	y	z	Total
	-0.045	1.729	0.000	1.730
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.064	-0.213	0.000
y	-0.213	-28.546	0.000
z	0.000	0.000	-29.205

Traceless
	x	y	z
x	3.811	-0.213	0.000
y	-0.213	-1.412	0.000
z	0.000	0.000	-2.400

Polar
3z²-r²	-4.800
x²-y²	3.482
xy	-0.213
xz	0.000
yz	0.000

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

	x	y	z
x	7.032	0.972	0.000
y	0.972	6.798	0.000
z	0.000	0.000	4.981

<r²> (average value of r²) Å²

<r²>	84.542
(<r²>)^1/2	9.195

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/TZVP

	hartrees
Energy at 0K	-478.070904
Energy at 298.15K	-478.077197
HF Energy	-478.070904
Nuclear repulsion energy	106.506287

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3119	3005	30.22
2	A	3097	2984	5.71
3	A	3086	2973	30.83
4	A	3062	2950	11.50
5	A	3027	2916	28.09
6	A	2650	2553	9.54
7	A	1502	1447	3.56
8	A	1494	1439	10.07
9	A	1483	1429	1.66
10	A	1420	1368	3.86
11	A	1315	1267	22.34
12	A	1285	1238	3.37
13	A	1123	1082	8.06
14	A	1067	1028	0.25
15	A	982	946	8.19
16	A	875	843	7.11
17	A	741	713	1.90
18	A	645	621	4.44
19	A	327	315	1.75
20	A	260	250	1.97
21	A	208	200	17.39

Unscaled Zero Point Vibrational Energy (zpe) 16383.5 cm^-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 15783.9 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 B3LYPultrafine/TZVP

A	B	C
0.96619	0.17237	0.15850

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

Geometric Data calculated at B3LYPultrafine/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.651	-0.352	-0.053
C2	0.508	0.643	0.091
S3	-1.175	-0.100	-0.082
H4	2.614	0.163	0.013
H5	1.622	-1.105	0.738
H6	1.603	-0.871	-1.011
H7	0.559	1.173	1.042
H8	0.545	1.394	-0.700
H9	-1.102	-0.907	1.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5223	2.8368	1.0940	1.0920	1.0907	2.1721	2.1658	2.9993
C2	1.5223		1.8473	2.1609	2.1712	2.1690	1.0899	1.0907	2.4128
S3	2.8368	1.8473		3.7984	3.0825	3.0285	2.4262	2.3598	1.3512
H4	1.0940	2.1609	3.7984		1.7656	1.7718	2.5102	2.5102	3.9910
H5	1.0920	2.1712	3.0825	1.7656		1.7649	2.5321	3.0772	2.7440
H6	1.0907	2.1690	3.0285	1.7718	1.7649		3.0793	2.5189	3.3709
H7	2.1721	1.0899	2.4262	2.5102	2.5321	3.0793		1.7552	2.6623
H8	2.1658	1.0907	2.3598	2.5102	3.0772	2.5189	1.7552		3.3005
H9	2.9993	2.4128	1.3512	3.9910	2.7440	3.3709	2.6623	3.3005

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.337	C1	C2	H7	111.434
C1	C2	H8	110.876	C2	C1	H4	110.295
C2	C1	H5	111.237	C2	C1	H6	111.136
C2	S3	H9	96.710	S3	C2	H7	108.630
S3	C2	H8	103.880	H4	C1	H5	107.744
H4	C1	H6	108.386	H5	C1	H6	107.920
H7	C2	H8	107.202

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.326
2	C	-0.273
3	S	-0.109
4	H	0.114
5	H	0.111
6	H	0.127
7	H	0.146
8	H	0.138
9	H	0.070

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

	x	y	z	Total
	1.538	0.107	0.763	1.720
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.429	1.401	-0.814
y	1.401	-27.485	-1.698
z	-0.814	-1.698	-27.108

Traceless
	x	y	z
x	-2.132	1.401	-0.814
y	1.401	0.783	-1.698
z	-0.814	-1.698	1.349

Polar
3z²-r²	2.698
x²-y²	-1.943
xy	1.401
xz	-0.814
yz	-1.698

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

	x	y	z
x	7.739	0.499	0.081
y	0.499	5.762	-0.354
z	0.081	-0.354	5.511

<r²> (average value of r²) Å²

<r²>	85.166
(<r²>)^1/2	9.229

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B3LYPultrafine/TZVP

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/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)