CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-594.721961
Energy at 298.15K	-594.734959
HF Energy	-593.892618
Nuclear repulsion energy	302.337111

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 MP2/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3003	61.77
2	A'	3157	3000	46.08
3	A'	3111	2956	22.46
4	A'	3074	2921	20.92
5	A'	3069	2917	19.70
6	A'	3061	2909	5.92
7	A'	2684	2551	12.69
8	A'	1552	1475	17.55
9	A'	1547	1471	10.12
10	A'	1533	1457	0.14
11	A'	1521	1445	8.68
12	A'	1457	1385	10.68
13	A'	1420	1349	3.71
14	A'	1379	1311	20.57
15	A'	1305	1240	9.82
16	A'	1236	1175	1.86
17	A'	1170	1112	2.70
18	A'	1048	996	0.58
19	A'	1013	963	2.43
20	A'	899	855	1.04
21	A'	805	765	2.04
22	A'	793	753	2.77
23	A'	537	511	1.29
24	A'	389	370	0.39
25	A'	273	259	0.49
26	A'	250	238	0.53
27	A'	193	183	1.93
28	A"	3179	3021	9.73
29	A"	3156	2999	21.11
30	A"	3154	2997	2.86
31	A"	3119	2964	12.17
32	A"	3067	2915	28.52
33	A"	1538	1461	1.90
34	A"	1522	1446	0.85
35	A"	1438	1366	15.69
36	A"	1402	1332	0.22
37	A"	1343	1277	0.13
38	A"	1246	1184	4.95
39	A"	1139	1083	1.20
40	A"	1012	962	0.61
41	A"	979	930	1.25
42	A"	941	895	0.12
43	A"	788	748	4.48
44	A"	382	363	0.03
45	A"	250	238	0.06
46	A"	166	158	21.12
47	A"	96	92	0.10
48	A"	46	44	9.40

Unscaled Zero Point Vibrational Energy (zpe) 35800.4 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 34021.1 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 MP2/6-311G*

A	B	C
0.19826	0.04038	0.03768

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

Geometric Data calculated at MP2/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.614	-0.414	0.000
H2	2.541	0.177	0.000
S3	-2.145	1.338	0.000
H4	-3.232	0.548	0.000
C5	-0.923	-0.019	0.000
C6	0.466	0.604	0.000
C7	1.614	-1.281	1.258
C8	1.614	-1.281	-1.258
H9	-1.074	-0.632	0.890
H10	-1.074	-0.632	-0.890
H11	0.566	1.250	-0.881
H12	0.566	1.250	0.881
H13	2.514	-1.902	-1.297
H14	2.514	-1.902	1.297
H15	0.751	-1.953	1.283
H16	0.751	-1.953	-1.283
H17	1.590	-0.665	2.163
H18	1.590	-0.665	-2.163

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0985	4.1481	4.9413	2.5675	1.5344	1.5280	1.5280	2.8399	2.8399	2.1547	2.1547	2.1689	2.1689	2.1815	2.1815	2.1773	2.1773
H2	1.0985		4.8279	5.7849	3.4687	2.1178	2.1366	2.1366	3.8090	3.8090	2.4136	2.4136	2.4498	2.4498	3.0629	3.0629	2.5077	2.5077
S3	4.1481	4.8279		1.3438	1.8268	2.7131	4.7517	4.7517	2.4132	2.4132	2.8528	2.8528	5.8214	5.8214	4.5683	4.5683	4.7587	4.7587
H4	4.9413	5.7849	1.3438		2.3784	3.6992	5.3309	5.3309	2.6165	2.6165	3.9623	3.9623	6.3799	6.3799	4.8756	4.8756	5.4227	5.4227
C5	2.5675	3.4687	1.8268	2.3784		1.5223	3.1003	3.1003	1.0915	1.0915	2.1454	2.1454	4.1275	4.1275	2.8616	2.8616	3.3776	3.3776
C6	1.5344	2.1178	2.7131	3.6992	1.5223		2.5404	2.5404	2.1661	2.1661	1.0969	1.0969	3.4861	3.4861	2.8750	2.8750	2.7478	2.7478
C7	1.5280	2.1366	4.7517	5.3309	3.1003	2.5404		2.5168	2.7894	3.5018	3.4754	2.7648	2.7793	1.0938	1.0941	2.7668	1.0942	3.4761
C8	1.5280	2.1366	4.7517	5.3309	3.1003	2.5404	2.5168		3.5018	2.7894	2.7648	3.4754	1.0938	2.7793	2.7668	1.0941	3.4761	1.0942
H9	2.8399	3.8090	2.4132	2.6165	1.0915	2.1661	2.7894	3.5018		1.7808	3.0608	2.4961	4.3894	3.8272	2.2868	3.1304	2.9521	4.0519
H10	2.8399	3.8090	2.4132	2.6165	1.0915	2.1661	3.5018	2.7894	1.7808		2.4961	3.0608	3.8272	4.3894	3.1304	2.2868	4.0519	2.9521
H11	2.1547	2.4136	2.8528	3.9623	2.1454	1.0969	3.4754	2.7648	3.0608	2.4961		1.7620	3.7279	4.2974	3.8697	3.2331	3.7388	2.5214
H12	2.1547	2.4136	2.8528	3.9623	2.1454	1.0969	2.7648	3.4754	2.4961	3.0608	1.7620		4.2974	3.7279	3.2331	3.8697	2.5214	3.7388
H13	2.1689	2.4498	5.8214	6.3799	4.1275	3.4861	2.7793	1.0938	4.3894	3.8272	3.7279	4.2974		2.5940	3.1250	1.7633	3.7883	1.7697
H14	2.1689	2.4498	5.8214	6.3799	4.1275	3.4861	1.0938	2.7793	3.8272	4.3894	4.2974	3.7279	2.5940		1.7633	3.1250	1.7697	3.7883
H15	2.1815	3.0629	4.5683	4.8756	2.8616	2.8750	1.0941	2.7668	2.2868	3.1304	3.8697	3.2331	3.1250	1.7633		2.5661	1.7708	3.7729
H16	2.1815	3.0629	4.5683	4.8756	2.8616	2.8750	2.7668	1.0941	3.1304	2.2868	3.2331	3.8697	1.7633	3.1250	2.5661		3.7729	1.7708
H17	2.1773	2.5077	4.7587	5.4227	3.3776	2.7478	1.0942	3.4761	2.9521	4.0519	3.7388	2.5214	3.7883	1.7697	1.7708	3.7729		4.3252
H18	2.1773	2.5077	4.7587	5.4227	3.3776	2.7478	3.4761	1.0942	4.0519	2.9521	2.5214	3.7388	1.7697	3.7883	3.7729	1.7708	4.3252

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	114.270	C1	C6	H11	108.809
C1	C6	H12	108.809	C1	C7	H14	110.551
C1	C7	H15	111.532	C1	C7	H17	111.189
C1	C8	H13	110.551	C1	C8	H16	111.532
C1	C8	H18	111.189	H2	C1	C6	105.906
H2	C1	C7	107.754	H2	C1	C8	107.754
S3	C5	C6	107.864	S3	C5	H9	108.945
S3	C5	H10	108.945	H4	S3	C5	96.005
C5	C6	H11	108.911	C5	C6	H12	108.911
C6	C1	C7	112.110	C6	C1	C8	112.110
C6	C5	H9	110.857	C6	C5	H10	110.857
C7	C1	C8	110.889	H9	C5	H10	109.323
H11	C6	H12	106.875	H13	C8	H16	107.407
H13	C8	H18	107.964	H14	C7	H15	107.407
H14	C7	H17	107.964	H15	C7	H17	108.039
H16	C8	H18	108.039

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: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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