CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A^'

Energy calculated at MP2/6-31G

	hartrees
Energy at 0K	-594.238878
Energy at 298.15K	-594.251808
HF Energy	-593.718062
Nuclear repulsion energy	296.699988

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 MP2/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3003	75.62
2	A'	3136	3000	54.56
3	A'	3116	2981	18.04
4	A'	3052	2920	2.88
5	A'	3048	2916	35.51
6	A'	3025	2894	17.49
7	A'	2516	2408	52.50
8	A'	1583	1514	10.80
9	A'	1578	1509	7.55
10	A'	1566	1499	0.38
11	A'	1555	1488	9.54
12	A'	1489	1425	6.38
13	A'	1451	1388	0.18
14	A'	1390	1330	25.25
15	A'	1323	1266	11.84
16	A'	1254	1200	2.22
17	A'	1190	1139	3.35
18	A'	1043	998	0.38
19	A'	1003	960	2.59
20	A'	853	816	2.53
21	A'	777	744	2.80
22	A'	732	701	6.89
23	A'	531	508	0.68
24	A'	390	373	0.54
25	A'	257	246	1.34
26	A'	244	233	0.64
27	A'	186	178	2.56
28	A"	3185	3048	16.07
29	A"	3133	2998	24.45
30	A"	3131	2996	0.69
31	A"	3095	2961	16.76
32	A"	3048	2917	30.85
33	A"	1571	1503	1.27
34	A"	1561	1494	0.97
35	A"	1471	1407	7.33
36	A"	1425	1363	3.36
37	A"	1367	1308	0.02
38	A"	1262	1207	2.62
39	A"	1134	1085	0.04
40	A"	1013	969	0.41
41	A"	1001	958	0.54
42	A"	961	920	0.14
43	A"	795	761	2.79
44	A"	378	362	0.02
45	A"	244	233	0.05
46	A"	164	157	23.04
47	A"	100	96	1.02
48	A"	52	50	9.41

Unscaled Zero Point Vibrational Energy (zpe) 35759.6 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 34214.8 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 MP2/6-31G

A	B	C
0.19402	0.03843	0.03591

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

Geometric Data calculated at MP2/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.555	0.695	0.000
H2	1.901	1.744	0.000
S3	-2.594	-0.311	0.000
H4	-2.967	-1.637	0.000
C5	-0.702	-0.604	0.000
C6	0.000	0.765	0.000
C7	2.118	0.024	1.278
C8	2.118	0.024	-1.278
H9	-0.449	-1.183	0.895
H10	-0.449	-1.183	-0.895
H11	-0.325	1.335	-0.886
H12	-0.325	1.335	0.886
H13	3.214	0.110	-1.305
H14	3.214	0.110	1.305
H15	1.864	-1.046	1.311
H16	1.864	-1.046	-1.311
H17	1.714	0.502	2.183
H18	1.714	0.502	-2.183

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.1047	4.2691	5.0884	2.6043	1.5570	1.5487	1.5487	2.8882	2.8882	2.1752	2.1752	2.1896	2.1896	2.2007	2.2007	2.1969	2.1969
H2	1.1047		4.9416	5.9269	3.5052	2.1378	2.1535	2.1535	3.8582	3.8582	2.4302	2.4302	2.4694	2.4694	3.0826	3.0826	2.5180	2.5180
S3	4.2691	4.9416		1.3784	1.9145	2.8080	4.8930	4.8930	2.4821	2.4821	2.9391	2.9391	5.9669	5.9669	4.7047	4.7047	4.8971	4.8971
H4	5.0884	5.9269	1.3784		2.4898	3.8179	5.4998	5.4998	2.7108	2.7108	4.0742	4.0742	6.5541	6.5541	5.0411	5.0411	5.5908	5.5908
C5	2.6043	3.5052	1.9145	2.4898		1.5388	3.1587	3.1587	1.0949	1.0949	2.1649	2.1649	4.1885	4.1885	2.9154	2.9154	3.4388	3.4388
C6	1.5570	2.1378	2.8080	3.8179	1.5388		2.5819	2.5819	2.1899	2.1899	1.1022	1.1022	3.5298	3.5298	2.9110	2.9110	2.7877	2.7877
C7	1.5487	2.1535	4.8930	5.4998	3.1587	2.5819		2.5559	2.8619	3.5726	3.5166	2.7998	2.8071	1.0997	1.0999	2.8130	1.1000	3.5168
C8	1.5487	2.1535	4.8930	5.4998	3.1587	2.5819	2.5559		3.5726	2.8619	2.7998	3.5166	1.0997	2.8071	2.8130	1.0999	3.5168	1.1000
H9	2.8882	3.8582	2.4821	2.7108	1.0949	2.1899	2.8619	3.5726		1.7892	3.0859	2.5206	4.4634	3.9054	2.3545	3.1994	3.0294	4.1216
H10	2.8882	3.8582	2.4821	2.7108	1.0949	2.1899	3.5726	2.8619	1.7892		2.5206	3.0859	3.9054	4.4634	3.1994	2.3545	4.1216	3.0294
H11	2.1752	2.4302	2.9391	4.0742	2.1649	1.1022	3.5166	2.7998	3.0859	2.5206		1.7713	3.7683	4.3386	3.9100	3.2623	3.7771	2.5562
H12	2.1752	2.4302	2.9391	4.0742	2.1649	1.1022	2.7998	3.5166	2.5206	3.0859	1.7713		4.3386	3.7683	3.2623	3.9100	2.5562	3.7771
H13	2.1896	2.4694	5.9669	6.5541	4.1885	3.5298	2.8071	1.0997	4.4634	3.9054	3.7683	4.3386		2.6099	3.1622	1.7763	3.8166	1.7814
H14	2.1896	2.4694	5.9669	6.5541	4.1885	3.5298	1.0997	2.8071	3.9054	4.4634	4.3386	3.7683	2.6099		1.7763	3.1622	1.7814	3.8166
H15	2.2007	3.0826	4.7047	5.0411	2.9154	2.9110	1.0999	2.8130	2.3545	3.1994	3.9100	3.2623	3.1622	1.7763		2.6226	1.7828	3.8246
H16	2.2007	3.0826	4.7047	5.0411	2.9154	2.9110	2.8130	1.0999	3.1994	2.3545	3.2623	3.9100	1.7763	3.1622	2.6226		3.8246	1.7828
H17	2.1969	2.5180	4.8971	5.5908	3.4388	2.7877	1.1000	3.5168	3.0294	4.1216	3.7771	2.5562	3.8166	1.7814	1.7828	3.8246		4.3655
H18	2.1969	2.5180	4.8971	5.5908	3.4388	2.7877	3.5168	1.1000	4.1216	3.0294	2.5562	3.7771	1.7814	3.8166	3.8246	1.7828	4.3655

picture of 1-Butanethiol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C5	114.536	C1	C6	H11	108.557
C1	C6	H12	108.557	C1	C7	H14	110.389
C1	C7	H15	111.250	C1	C7	H17	110.944
C1	C8	H13	110.389	C1	C8	H16	111.250
C1	C8	H18	110.944	H2	C1	C6	105.604
H2	C1	C7	107.322	H2	C1	C8	107.322
S3	C5	C6	108.314	S3	C5	H9	108.016
S3	C5	H10	108.016	H4	S3	C5	96.896
C5	C6	H11	108.991	C5	C6	H12	108.991
C6	C1	C7	112.472	C6	C1	C8	112.472
C6	C5	H9	111.392	C6	C5	H10	111.392
C7	C1	C8	111.216	H9	C5	H10	109.582
H11	C6	H12	106.943	H13	C8	H16	107.711
H13	C8	H18	108.158	H14	C7	H15	107.711
H14	C7	H17	108.158	H15	C7	H17	108.267
H16	C8	H18	108.267

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-methyl-)

using model chemistry: MP2/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C5H12S (1-Butanethiol, 3-methyl-)

using model chemistry: MP2/6-31G

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-methyl-)