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 mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-478.005781
Energy at 298.15K	-478.012004
HF Energy	-478.005781
Nuclear repulsion energy	107.361254

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3003	20.36
2	A'	3095	2946	22.93
3	A'	3072	2924	21.76
4	A'	2727	2596	11.76
5	A'	1512	1439	4.19
6	A'	1498	1426	3.19
7	A'	1425	1356	7.48
8	A'	1318	1254	41.67
9	A'	1126	1072	2.50
10	A'	1012	963	4.03
11	A'	873	831	2.50
12	A'	691	658	1.07
13	A'	304	289	2.94
14	A"	3167	3014	24.01
15	A"	3144	2992	0.00
16	A"	1503	1430	11.62
17	A"	1276	1215	0.85
18	A"	1059	1008	0.38
19	A"	797	759	4.19
20	A"	260	248	0.64
21	A"	156	149	22.17

Unscaled Zero Point Vibrational Energy (zpe) 16583.9 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 15784.6 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 mPW1PW91/6-31+G**

A	B	C
0.95986	0.18147	0.16190

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.515	0.692	0.000
C2	0.000	0.829	0.000
S3	-0.756	-0.839	0.000
H4	1.980	1.682	0.000
H5	1.864	0.155	0.885
H6	1.864	0.155	-0.885
H7	-0.332	1.373	0.887
H8	-0.332	1.373	-0.887
H9	-2.040	-0.442	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5212	2.7388	1.0934	1.0930	1.0930	2.1593	2.1593	3.7318
C2	1.5212		1.8305	2.1558	2.1710	2.1710	1.0922	1.0922	2.4035
S3	2.7388	1.8305		3.7198	2.9387	2.9387	2.4200	2.4200	1.3438
H4	1.0934	2.1558	3.7198		1.7690	1.7690	2.4954	2.4954	4.5466
H5	1.0930	2.1710	2.9387	1.7690		1.7706	2.5118	3.0739	4.0477
H6	1.0930	2.1710	2.9387	1.7690	1.7706		3.0739	2.5118	4.0477
H7	2.1593	1.0922	2.4200	2.4954	2.5118	3.0739		1.7734	2.6453
H8	2.1593	1.0922	2.4200	2.4954	3.0739	2.5118	1.7734		2.6453
H9	3.7318	2.4035	1.3438	4.5466	4.0477	4.0477	2.6453	2.6453

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.248	C1	C2	H7	110.347
C1	C2	H8	110.347	C2	C1	H4	110.003
C2	C1	H5	111.240	C2	C1	H6	111.240
C2	S3	H9	97.243	S3	C2	H7	109.163
S3	C2	H8	109.163	H4	C1	H5	108.023
H4	C1	H6	108.023	H5	C1	H6	108.192
H7	C2	H8	108.549

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.511
2	C	-0.437
3	S	-0.070
4	H	0.178
5	H	0.185
6	H	0.185
7	H	0.200
8	H	0.200
9	H	0.073

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

	x	y	z	Total
	-0.068	1.848	0.000	1.849
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.694	-0.236	0.000
y	-0.236	-28.519	0.000
z	0.000	0.000	-29.172

Traceless
	x	y	z
x	4.152	-0.236	0.000
y	-0.236	-1.586	0.000
z	0.000	0.000	-2.566

Polar
3z²-r²	-5.132
x²-y²	3.825
xy	-0.236
xz	0.000
yz	0.000

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

	x	y	z
x	6.744	0.851	0.000
y	0.851	6.560	0.000
z	0.000	0.000	5.641

<r²> (average value of r²) Å²

<r²>	83.550
(<r²>)^1/2	9.141

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-478.008137
Energy at 298.15K	-478.014498
HF Energy	-478.008137
Nuclear repulsion energy	107.112703

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3016	23.26
2	A	3148	2996	9.53
3	A	3138	2987	18.33
4	A	3098	2948	15.40
5	A	3064	2917	26.71
6	A	2730	2599	10.06
7	A	1507	1434	4.17
8	A	1500	1428	12.43
9	A	1487	1415	2.45
10	A	1422	1353	6.80
11	A	1323	1259	20.00
12	A	1288	1226	4.42
13	A	1135	1081	10.96
14	A	1081	1028	0.51
15	A	1003	954	7.98
16	A	883	840	9.66
17	A	748	712	2.33
18	A	676	644	3.91
19	A	331	315	2.49
20	A	269	256	3.13
21	A	233	222	20.05

Unscaled Zero Point Vibrational Energy (zpe) 16615.5 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 15814.6 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 mPW1PW91/6-31+G**

A	B	C
0.96872	0.17534	0.16087

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.639	-0.349	-0.054
C2	0.496	0.642	0.091
S3	-1.165	-0.099	-0.079
H4	2.602	0.168	0.012
H5	1.612	-1.104	0.738
H6	1.589	-0.868	-1.014
H7	0.553	1.176	1.043
H8	0.536	1.395	-0.700
H9	-1.069	-0.940	0.965

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5195	2.8146	1.0949	1.0935	1.0922	2.1702	2.1628	2.9525
C2	1.5195		1.8269	2.1594	2.1701	2.1669	1.0926	1.0930	2.3908
S3	2.8146	1.8269		3.7768	3.0634	3.0081	2.4154	2.3469	1.3443
H4	1.0949	2.1594	3.7768		1.7672	1.7746	2.5057	2.5064	3.9505
H5	1.0935	2.1701	3.0634	1.7672		1.7674	2.5324	3.0771	2.6950
H6	1.0922	2.1669	3.0081	1.7746	1.7674		3.0794	2.5158	3.3147
H7	2.1702	1.0926	2.4154	2.5057	2.5324	3.0794		1.7565	2.6668
H8	2.1628	1.0930	2.3469	2.5064	3.0771	2.5158	1.7565		3.2860
H9	2.9525	2.3908	1.3443	3.9505	2.6950	3.3147	2.6668	3.2860

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.199	C1	C2	H7	111.315
C1	C2	H8	110.701	C2	C1	H4	110.317
C2	C1	H5	111.248	C2	C1	H6	111.073
C2	S3	H9	96.677	S3	C2	H7	109.047
S3	C2	H8	104.147	H4	C1	H5	107.705
H4	C1	H6	108.459	H5	C1	H6	107.917
H7	C2	H8	106.968

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.578
2	C	-0.354
3	S	-0.071
4	H	0.172
5	H	0.171
6	H	0.187
7	H	0.203
8	H	0.202
9	H	0.067

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

	x	y	z	Total
	1.671	0.086	0.815	1.861
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.410	1.434	-0.840
y	1.434	-27.180	-1.803
z	-0.840	-1.803	-27.091

Traceless
	x	y	z
x	-2.275	1.434	-0.840
y	1.434	1.071	-1.803
z	-0.840	-1.803	1.204

Polar
3z²-r²	2.407
x²-y²	-2.231
xy	1.434
xz	-0.840
yz	-1.803

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

	x	y	z
x	7.554	0.278	-0.057
y	0.278	6.040	-0.007
z	-0.057	-0.007	5.636

<r²> (average value of r²) Å²

<r²>	84.166
(<r²>)^1/2	9.174

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: mPW1PW91/6-31+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: mPW1PW91/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)