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 B1B95/TZVP

	hartrees
Energy at 0K	-478.037663
Energy at 298.15K
HF Energy	-478.037663
Nuclear repulsion energy	107.691701

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 B1B95/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3008	22.63
2	A'	3091	2958	22.14
3	A'	3067	2934	20.06
4	A'	2702	2585	7.29
5	A'	1506	1441	3.02
6	A'	1493	1429	2.44
7	A'	1419	1358	6.11
8	A'	1308	1251	37.80
9	A'	1120	1072	1.68
10	A'	1008	965	3.40
11	A'	864	826	1.51
12	A'	688	658	1.39
13	A'	298	285	2.67
14	A"	3157	3021	27.60
15	A"	3133	2998	0.23
16	A"	1496	1431	10.72
17	A"	1273	1218	1.01
18	A"	1049	1004	0.53
19	A"	792	758	3.53
20	A"	259	248	0.98
21	A"	180	172	20.58

Unscaled Zero Point Vibrational Energy (zpe) 16522.9 cm^-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 15810.7 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 B1B95/TZVP

A	B	C
0.96016	0.18314	0.16316

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

Geometric Data calculated at B1B95/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.508	0.687	0.000
C2	0.000	0.831	0.000
S3	-0.752	-0.836	0.000
H4	1.978	1.669	0.000
H5	1.851	0.148	0.882
H6	1.851	0.148	-0.882
H7	-0.332	1.371	0.884
H8	-0.332	1.371	-0.884
H9	-2.036	-0.436	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5145	2.7249	1.0892	1.0889	1.0889	2.1524	2.1524	3.7176
C2	1.5145		1.8291	2.1487	2.1612	2.1612	1.0875	1.0875	2.3984
S3	2.7249	1.8291		3.7056	2.9194	2.9194	2.4146	2.4146	1.3452
H4	1.0892	2.1487	3.7056		1.7625	1.7625	2.4914	2.4914	4.5333
H5	1.0889	2.1612	2.9194	1.7625		1.7636	2.5022	3.0624	4.0288
H6	1.0889	2.1612	2.9194	1.7625	1.7636		3.0624	2.5022	4.0288
H7	2.1524	1.0875	2.4146	2.4914	2.5022	3.0624		1.7674	2.6368
H8	2.1524	1.0875	2.4146	2.4914	3.0624	2.5022	1.7674		2.6368
H9	3.7176	2.3984	1.3452	4.5333	4.0288	4.0288	2.6368	2.6368

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.807	C1	C2	H7	110.549
C1	C2	H8	110.549	C2	C1	H4	110.152
C2	C1	H5	111.175	C2	C1	H6	111.175
C2	S3	H9	96.971	S3	C2	H7	109.106
S3	C2	H8	109.106	H4	C1	H5	108.035
H4	C1	H6	108.035	H5	C1	H6	108.149
H7	C2	H8	108.696

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.374
2	C	-0.266
3	S	-0.133
4	H	0.128
5	H	0.133
6	H	0.133
7	H	0.146
8	H	0.146
9	H	0.086

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

	x	y	z	Total
	-0.059	1.729	0.000	1.730
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.709	-0.218	0.000
y	-0.218	-28.208	0.000
z	0.000	0.000	-28.874

Traceless
	x	y	z
x	3.832	-0.218	0.000
y	-0.218	-1.417	0.000
z	0.000	0.000	-2.416

Polar
3z²-r²	-4.831
x²-y²	3.499
xy	-0.218
xz	0.000
yz	0.000

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

	x	y	z
x	6.891	0.915	0.000
y	0.915	6.638	0.000
z	0.000	0.000	4.927

<r²> (average value of r²) Å²

<r²>	82.909
(<r²>)^1/2	9.105

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/TZVP

	hartrees
Energy at 0K	-478.038560
Energy at 298.15K	-478.044856
HF Energy	-478.038560
Nuclear repulsion energy	107.391401

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 B1B95/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3023	26.31
2	A	3137	3002	7.67
3	A	3128	2993	22.97
4	A	3094	2961	13.71
5	A	3058	2927	25.39
6	A	2708	2591	6.80
7	A	1501	1436	4.03
8	A	1493	1428	10.64
9	A	1481	1417	1.87
10	A	1416	1355	4.94
11	A	1315	1258	19.75
12	A	1285	1229	3.62
13	A	1126	1078	7.88
14	A	1076	1029	0.44
15	A	998	955	7.97
16	A	878	840	7.54
17	A	742	710	2.19
18	A	673	644	3.70
19	A	326	311	2.26
20	A	265	253	1.33
21	A	193	185	18.77

Unscaled Zero Point Vibrational Energy (zpe) 16524.9 cm^-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 15812.7 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 B1B95/TZVP

A	B	C
0.97187	0.17641	0.16186

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

Geometric Data calculated at B1B95/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.632	-0.350	-0.054
C2	0.499	0.642	0.091
S3	-1.161	-0.099	-0.080
H4	2.595	0.159	0.008
H5	1.601	-1.099	0.736
H6	1.576	-0.869	-1.008
H7	0.552	1.173	1.039
H8	0.536	1.391	-0.698
H9	-1.066	-0.927	0.977

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5126	2.8048	1.0910	1.0894	1.0881	2.1629	2.1555	2.9454
C2	1.5126		1.8262	2.1530	2.1592	2.1566	1.0877	1.0885	2.3864
S3	2.8048	1.8262		3.7667	3.0491	2.9916	2.4091	2.3418	1.3454
H4	1.0910	2.1530	3.7667		1.7614	1.7681	2.5037	2.5014	3.9402
H5	1.0894	2.1592	3.0491	1.7614		1.7601	2.5206	3.0646	2.6835
H6	1.0881	2.1566	2.9916	1.7681	1.7601		3.0673	2.5069	3.3057
H7	2.1629	1.0877	2.4091	2.5037	2.5206	3.0673		1.7506	2.6511
H8	2.1555	1.0885	2.3418	2.5014	3.0646	2.5069	1.7506		3.2778
H9	2.9454	2.3864	1.3454	3.9402	2.6835	3.3057	2.6511	3.2778

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.962	C1	C2	H7	111.522
C1	C2	H8	110.874	C2	C1	H4	110.523
C2	C1	H5	111.119	C2	C1	H6	110.989
C2	S3	H9	96.420	S3	C2	H7	108.877
S3	C2	H8	104.034	H4	C1	H5	107.768
H4	C1	H6	108.461	H5	C1	H6	107.860
H7	C2	H8	107.108

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.349
2	C	-0.277
3	S	-0.124
4	H	0.118
5	H	0.118
6	H	0.135
7	H	0.153
8	H	0.145
9	H	0.082

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

	x	y	z	Total
	1.554	0.094	0.757	1.731
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.113	1.385	-0.766
y	1.385	-27.056	-1.715
z	-0.766	-1.715	-26.860

Traceless
	x	y	z
x	-2.155	1.385	-0.766
y	1.385	0.930	-1.715
z	-0.766	-1.715	1.224

Polar
3z²-r²	2.449
x²-y²	-2.057
xy	1.385
xz	-0.766
yz	-1.715

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

	x	y	z
x	7.537	0.468	0.087
y	0.468	5.700	-0.342
z	0.087	-0.342	5.413

<r²> (average value of r²) Å²

<r²>	83.624
(<r²>)^1/2	9.145

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B1B95/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: B1B95/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)