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 PBEPBEultrafine/6-31G(2df,p)

	hartrees
Energy at 0K	-477.714234
Energy at 298.15K
HF Energy	-477.714234
Nuclear repulsion energy	106.781198

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 PBEPBEultrafine/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3062	3031	16.69
2	A'	2997	2966	19.92
3	A'	2982	2951	16.57
4	A'	2624	2597	5.65
5	A'	1454	1439	1.92
6	A'	1435	1420	2.43
7	A'	1358	1344	2.50
8	A'	1244	1231	38.02
9	A'	1081	1070	1.12
10	A'	974	964	4.13
11	A'	829	821	1.00
12	A'	661	654	1.33
13	A'	289	286	2.25
14	A"	3072	3040	21.82
15	A"	3044	3013	0.54
16	A"	1442	1427	7.05
17	A"	1223	1211	0.62
18	A"	1004	994	0.20
19	A"	764	756	3.93
20	A"	246	243	1.00
21	A"	170	168	16.73

Unscaled Zero Point Vibrational Energy (zpe) 15976.7 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 15812.1 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 PBEPBEultrafine/6-31G(2df,p)

A	B	C
0.94356	0.18019	0.16056

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

Geometric Data calculated at PBEPBEultrafine/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.522	0.692	0.000
C2	0.000	0.835	0.000
S3	-0.758	-0.842	0.000
H4	1.996	1.686	0.000
H5	1.870	0.147	0.892
H6	1.870	0.147	-0.892
H7	-0.339	1.381	0.894
H8	-0.339	1.381	-0.894
H9	-2.052	-0.436	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5283	2.7477	1.1018	1.1016	1.1016	2.1765	2.1765	3.7471
C2	1.5283		1.8407	2.1694	2.1833	2.1833	1.1008	1.1008	2.4139
S3	2.7477	1.8407		3.7385	2.9465	2.9465	2.4319	2.4319	1.3555
H4	1.1018	2.1694	3.7385		1.7836	1.7836	2.5189	2.5189	4.5701
H5	1.1016	2.1833	2.9465	1.7836		1.7832	2.5308	3.0974	4.0641
H6	1.1016	2.1833	2.9465	1.7836	1.7832		3.0974	2.5308	4.0641
H7	2.1765	1.1008	2.4319	2.5189	2.5308	3.0974		1.7882	2.6519
H8	2.1765	1.1008	2.4319	2.5189	3.0974	2.5308	1.7882		2.6519
H9	3.7471	2.4139	1.3555	4.5701	4.0641	4.0641	2.6519	2.6519

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.937	C1	C2	H7	110.702
C1	C2	H8	110.702	C2	C1	H4	110.084
C2	C1	H5	111.200	C2	C1	H6	111.200
C2	S3	H9	96.918	S3	C2	H7	108.919
S3	C2	H8	108.919	H4	C1	H5	108.085
H4	C1	H6	108.085	H5	C1	H6	108.070
H7	C2	H8	108.622

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.405
2	C	-0.204
3	S	-0.271
4	H	0.135
5	H	0.148
6	H	0.148
7	H	0.143
8	H	0.143
9	H	0.164

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

	x	y	z	Total
	0.068	1.735	0.000	1.736
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.456	-0.294	0.000
y	-0.294	-27.876	0.000
z	0.000	0.000	-28.643

Traceless
	x	y	z
x	3.803	-0.294	0.000
y	-0.294	-1.326	0.000
z	0.000	0.000	-2.477

Polar
3z²-r²	-4.954
x²-y²	3.420
xy	-0.294
xz	0.000
yz	0.000

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

	x	y	z
x	6.791	0.874	0.000
y	0.874	6.380	0.000
z	0.000	0.000	5.101

<r²> (average value of r²) Å²

<r²>	83.845
(<r²>)^1/2	9.157

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G(2df,p)

	hartrees
Energy at 0K	-477.715278
Energy at 298.15K
HF Energy	-477.715278
Nuclear repulsion energy	106.489610

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 PBEPBEultrafine/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3074	3042	19.86	16.19	0.75	0.86
2	A	3051	3019	16.80	71.73	0.71	0.83
3	A	3041	3009	7.47	106.95	0.72	0.84
4	A	2998	2967	12.57	100.00	0.11	0.20
5	A	2973	2942	23.25	141.93	0.05	0.09
6	A	2615	2588	5.27	98.15	0.31	0.48
7	A	1448	1433	1.88	9.60	0.74	0.85
8	A	1439	1424	8.04	15.66	0.75	0.86
9	A	1423	1408	0.98	15.35	0.74	0.85
10	A	1356	1342	2.21	5.22	0.66	0.79
11	A	1253	1240	22.18	2.80	0.71	0.83
12	A	1234	1221	4.86	6.16	0.74	0.85
13	A	1085	1074	6.50	6.86	0.72	0.84
14	A	1036	1025	0.97	4.58	0.44	0.61
15	A	962	952	7.31	4.54	0.74	0.85
16	A	844	835	6.43	3.11	0.63	0.77
17	A	713	706	2.03	3.23	0.32	0.49
18	A	643	636	3.44	11.26	0.24	0.39
19	A	317	314	1.89	1.12	0.38	0.55
20	A	251	249	1.60	0.27	0.66	0.80
21	A	205	203	15.32	2.44	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 15980.5 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 15815.9 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 PBEPBEultrafine/6-31G(2df,p)

A	B	C
0.95655	0.17353	0.15922

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

Geometric Data calculated at PBEPBEultrafine/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.647	-0.350	-0.055
C2	0.500	0.645	0.093
S3	-1.170	-0.100	-0.080
H4	2.619	0.170	0.012
H5	1.618	-1.111	0.743
H6	1.596	-0.874	-1.022
H7	0.550	1.186	1.050
H8	0.529	1.403	-0.707
H9	-1.068	-0.949	0.973

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5263	2.8291	1.1038	1.1021	1.1007	2.1874	2.1797	2.9643
C2	1.5263		1.8369	2.1732	2.1810	2.1794	1.1012	1.1022	2.4029
S3	2.8291	1.8369		3.7999	3.0781	3.0232	2.4273	2.3541	1.3565
H4	1.1038	2.1732	3.7999		1.7818	1.7895	2.5278	2.5307	3.9707
H5	1.1021	2.1810	3.0781	1.7818		1.7802	2.5514	3.0996	2.7007
H6	1.1007	2.1794	3.0232	1.7895	1.7802		3.1030	2.5339	3.3288
H7	2.1874	1.1012	2.4273	2.5278	2.5514	3.1030		1.7710	2.6801
H8	2.1797	1.1022	2.3541	2.5307	3.0996	2.5339	1.7710		3.3025
H9	2.9643	2.4029	1.3565	3.9707	2.7007	3.3288	2.6801	3.3025

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.212	C1	C2	H7	111.687
C1	C2	H8	111.009	C2	C1	H4	110.402
C2	C1	H5	111.123	C2	C1	H6	111.080
C2	S3	H9	96.449	S3	C2	H7	108.817
S3	C2	H8	103.607	H4	C1	H5	107.753
H4	C1	H6	108.530	H5	C1	H6	107.833
H7	C2	H8	106.984

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.395
2	C	-0.206
3	S	-0.271
4	H	0.130
5	H	0.133
6	H	0.148
7	H	0.146
8	H	0.150
9	H	0.166

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

	x	y	z	Total
	1.616	0.109	0.714	1.770
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.806	1.266	-0.666
y	1.266	-26.706	-1.691
z	-0.666	-1.691	-26.666

Traceless
	x	y	z
x	-2.120	1.266	-0.666
y	1.266	1.030	-1.691
z	-0.666	-1.691	1.090

Polar
3z²-r²	2.180
x²-y²	-2.100
xy	1.266
xz	-0.666
yz	-1.691

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

	x	y	z
x	7.405	0.345	-0.006
y	0.345	5.629	-0.190
z	-0.006	-0.190	5.359

<r²> (average value of r²) Å²

<r²>	84.570
(<r²>)^1/2	9.196

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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: PBEPBEultrafine/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)