CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-594.837169
Energy at 298.15K	-594.850325
HF Energy	-593.858578
Nuclear repulsion energy	316.423733

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 MP3=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3227	3006	24.50
2	A	3223	3003	32.76
3	A	3217	2997	22.52
4	A	3211	2991	31.66
5	A	3203	2984	57.60
6	A	3197	2979	1.10
7	A	3137	2922	25.51
8	A	3129	2915	18.72
9	A	3123	2909	27.70
10	A	3119	2906	17.43
11	A	3108	2896	4.93
12	A	2815	2622	15.27
13	A	1572	1465	3.19
14	A	1557	1451	18.00
15	A	1556	1450	7.92
16	A	1546	1440	3.04
17	A	1544	1438	2.12
18	A	1537	1431	1.83
19	A	1480	1379	6.46
20	A	1472	1371	8.54
21	A	1461	1361	4.06
22	A	1436	1337	0.94
23	A	1398	1303	0.65
24	A	1366	1273	4.75
25	A	1313	1223	27.64
26	A	1242	1157	2.30
27	A	1223	1139	4.31
28	A	1197	1115	0.78
29	A	1130	1053	1.46
30	A	1083	1009	6.54
31	A	1018	948	0.78
32	A	1002	934	0.16
33	A	964	898	1.23
34	A	960	894	0.35
35	A	946	881	5.90
36	A	828	771	2.05
37	A	725	675	1.45
38	A	494	460	0.26
39	A	420	391	0.75
40	A	386	360	0.23
41	A	376	350	0.36
42	A	346	323	0.90
43	A	262	244	1.69
44	A	244	227	3.49
45	A	235	219	0.05
46	A	202	188	14.88
47	A	195	182	0.63
48	A	69	65	0.90

Unscaled Zero Point Vibrational Energy (zpe) 36244.9 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 33765.8 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 MP3=FULL/6-31+G**

A	B	C
0.12351	0.07107	0.04819

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.175	-1.648	0.133
H2	-2.069	-2.045	-0.345
H3	-0.341	-2.300	-0.115
H4	-1.324	-1.689	1.213
C5	0.534	1.865	-0.021
H6	-0.276	2.494	0.346
H7	1.460	2.235	0.416
H8	0.603	1.975	-1.102
S9	1.760	-0.616	-0.109
H10	2.659	0.223	0.404
C11	0.303	0.405	0.355
H12	0.173	0.326	1.436
C13	-0.937	-0.204	-0.316
H14	-0.762	-0.199	-1.396
C15	-2.184	0.635	-0.028
H16	-2.339	0.741	1.047
H17	-2.124	1.630	-0.463
H18	-3.062	0.143	-0.444

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0890	1.0871	1.0910	3.9101	4.2435	4.7012	4.2209	3.1207	4.2748	2.5392	2.7226	1.5304	2.1464	2.5014	2.8101	3.4639	2.6651
H2	1.0890		1.7619	1.7638	4.7091	4.9290	5.5995	4.8866	4.0944	5.2974	3.4813	3.7180	2.1613	2.4939	2.7013	3.1261	3.6769	2.4050
H3	1.0871	1.7619		1.7616	4.2572	4.8160	4.9082	4.4880	2.6928	3.9543	2.8199	3.0929	2.1875	2.4957	3.4667	3.8193	4.3288	3.6715
H4	1.0910	1.7638	1.7616		4.1957	4.3978	4.8763	4.7430	3.5223	4.4911	2.7862	2.5195	2.1658	3.0562	2.7715	2.6384	3.8029	3.0205
C5	3.9101	4.7091	4.2572	4.1957		1.0885	1.0882	1.0892	2.7691	2.7185	1.5257	2.1500	2.5565	2.7994	2.9839	3.2647	2.7050	4.0099
H6	4.2435	4.9290	4.8160	4.3978	1.0885		1.7561	1.7713	3.7444	3.7105	2.1672	2.4675	2.8558	3.2443	2.6903	2.7964	2.1952	3.7301
H7	4.7012	5.5995	4.9082	4.8763	1.0882	1.7561		1.7623	2.9143	2.3417	2.1661	2.5183	3.4974	3.7614	4.0047	4.1306	3.7396	5.0562
H8	4.2209	4.8866	4.4880	4.7430	1.0892	1.7713	1.7623		3.0069	3.0925	2.1635	3.0574	2.7821	2.5846	3.2739	3.8465	2.8218	4.1501
S9	3.1207	4.0944	2.6928	3.5223	2.7691	3.7444	2.9143	3.0069		1.3321	1.8390	2.4065	2.7361	2.8625	4.1389	4.4697	4.5005	4.8933
H10	4.2748	5.2974	3.9543	4.4911	2.7185	3.7105	2.3417	3.0925	1.3321		2.3637	2.6934	3.6919	3.8887	4.8798	5.0653	5.0600	5.7840
C11	2.5392	3.4813	2.8199	2.7862	1.5257	2.1672	2.1661	2.1635	1.8390	2.3637		1.0912	1.5358	2.1371	2.5268	2.7510	2.8387	3.4684
H12	2.7226	3.7180	3.0929	2.5195	2.1500	2.4675	2.5183	3.0574	2.4065	2.6934	1.0912		2.1410	3.0287	2.7924	2.5756	3.2535	3.7464
C13	1.5304	2.1613	2.1875	2.1658	2.5565	2.8558	3.4974	2.7821	2.7361	3.6919	1.5358	2.1410		1.0940	1.5311	2.1720	2.1896	2.1574
H14	2.1464	2.4939	2.4957	3.0562	2.7994	3.2443	3.7614	2.5846	2.8625	3.8887	2.1371	3.0287	1.0940		2.1426	3.0560	2.4636	2.5129
C15	2.5014	2.7013	3.4667	2.7715	2.9839	2.6903	4.0047	3.2739	4.1389	4.8798	2.5268	2.7924	1.5311	2.1426		1.0913	1.0873	1.0888
H16	2.8101	3.1261	3.8193	2.6384	3.2647	2.7964	4.1306	3.8465	4.4697	5.0653	2.7510	2.5756	2.1720	3.0560	1.0913		1.7657	1.7616
H17	3.4639	3.6769	4.3288	3.8029	2.7050	2.1952	3.7396	2.8218	4.5005	5.0600	2.8387	3.2535	2.1896	2.4636	1.0873	1.7657		1.7579
H18	2.6651	2.4050	3.6715	3.0205	4.0099	3.7301	5.0562	4.1501	4.8933	5.7840	3.4684	3.7464	2.1574	2.5129	1.0888	1.7616	1.7579

picture of 2-Butanethiol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C13	C11	111.812	C1	C13	H14	108.594
C1	C13	C15	109.583	H2	C1	H3	108.123
H2	C1	H4	108.012	H2	C1	C13	110.053
H3	C1	H4	107.955	H3	C1	C13	112.275
H4	C1	C13	110.292	C5	C11	S9	110.420
C5	C11	H12	109.357	C5	C11	C13	113.236
H6	C5	H7	107.563	H6	C5	H8	108.857
H6	C5	C11	110.883	H7	C5	H8	108.070
H7	C5	C11	110.816	H8	C5	C11	110.549
S9	C11	H12	107.674	S9	C11	C13	107.998
H10	S9	C11	95.039	C11	C13	H14	107.521
C11	C13	C15	110.957	H12	C11	C13	107.976
C13	C15	H16	110.725	C13	C15	H17	112.389
C13	C15	H18	109.718	H14	C13	C15	108.259
H16	C15	H17	108.285	H16	C15	H18	107.807
H17	C15	H18	107.763

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂S (2-Butanethiol, 3-methyl-)

using model chemistry: MP3=FULL/6-31+G**

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 (2-Butanethiol, 3-methyl-)

using model chemistry: MP3=FULL/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₂S (2-Butanethiol, 3-methyl-)