CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-594.790372
Energy at 298.15K
HF Energy	-593.856563
Nuclear repulsion energy	316.156483

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 MP3/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP3/6-31+G**

A	B	C
0.12335	0.07080	0.04811

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.183	-1.650	0.144
H2	-2.073	-2.050	-0.341
H3	-0.347	-2.305	-0.090
H4	-1.344	-1.683	1.222
C5	0.528	1.866	-0.012
H6	-0.284	2.489	0.359
H7	1.454	2.237	0.423
H8	0.592	1.981	-1.093
S9	1.766	-0.611	-0.119
H10	2.658	0.190	0.463
C11	0.304	0.402	0.357
H12	0.180	0.316	1.438
C13	-0.936	-0.210	-0.313
H14	-0.756	-0.213	-1.392
C15	-2.182	0.639	-0.039
H16	-2.345	0.749	1.034
H17	-2.111	1.632	-0.477
H18	-3.060	0.152	-0.461

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0894	1.0875	1.0910	3.9136	4.2415	4.7058	4.2271	3.1372	4.2704	2.5433	2.7201	1.5314	2.1466	2.5044	2.8109	3.4669	2.6719
H2	1.0894		1.7625	1.7639	4.7123	4.9289	5.6037	4.8903	4.1050	5.2951	3.4855	3.7200	2.1629	2.4924	2.7079	3.1309	3.6844	2.4162
H3	1.0875	1.7625		1.7622	4.2629	4.8160	4.9134	4.5013	2.7082	3.9443	2.8200	3.0799	2.1884	2.4980	3.4697	3.8193	4.3315	3.6795
H4	1.0910	1.7639	1.7622		4.1978	4.3901	4.8818	4.7470	3.5521	4.4828	2.7947	2.5226	2.1666	3.0565	2.7718	2.6365	3.8030	3.0240
C5	3.9136	4.7123	4.2629	4.1978		1.0889	1.0887	1.0892	2.7710	2.7518	1.5267	2.1511	2.5580	2.8063	2.9750	3.2548	2.6894	4.0018
H6	4.2415	4.9289	4.8160	4.3901	1.0889		1.7575	1.7711	3.7471	3.7354	2.1689	2.4701	2.8569	3.2547	2.6805	2.7800	2.1844	3.7206
H7	4.7058	5.6037	4.9134	4.8818	1.0887	1.7575		1.7632	2.9159	2.3755	2.1668	2.5188	3.4991	3.7661	3.9987	4.1251	3.7263	5.0507
H8	4.2271	4.8903	4.5013	4.7470	1.0892	1.7711	1.7632		3.0073	3.1461	2.1637	3.0580	2.7829	2.5924	3.2572	3.8300	2.7940	4.1336
S9	3.1372	4.1050	2.7082	3.5521	2.7710	3.7471	2.9159	3.0073		1.3325	1.8403	2.4082	2.7384	2.8523	4.1414	4.4804	4.4925	4.8977
H10	4.2704	5.2951	3.9443	4.4828	2.7518	3.7354	2.3755	3.1461	1.3325		2.3651	2.6660	3.6986	3.9058	4.8864	5.0658	5.0697	5.7923
C11	2.5433	3.4855	2.8200	2.7947	1.5267	2.1689	2.1668	2.1637	1.8403	2.3651		1.0914	1.5373	2.1361	2.5290	2.7562	2.8360	3.4719
H12	2.7201	3.7200	3.0799	2.5226	2.1511	2.4701	2.5188	3.0580	2.4082	2.6660	1.0914		2.1424	3.0276	2.8043	2.5928	3.2629	3.7591
C13	1.5314	2.1629	2.1884	2.1666	2.5580	2.8569	3.4991	2.7829	2.7384	3.6986	1.5373	2.1424		1.0940	1.5319	2.1723	2.1902	2.1596
H14	2.1466	2.4924	2.4980	3.0565	2.8063	3.2547	3.7661	2.5924	2.8523	3.9058	2.1361	3.0276	1.0940		2.1426	3.0560	2.4650	2.5124
C15	2.5044	2.7079	3.4697	2.7718	2.9750	2.6805	3.9987	3.2572	4.1414	4.8864	2.5290	2.8043	1.5319	2.1426		1.0913	1.0878	1.0892
H16	2.8109	3.1309	3.8193	2.6365	3.2548	2.7800	4.1251	3.8300	4.4804	5.0658	2.7562	2.5928	2.1723	3.0560	1.0913		1.7660	1.7620
H17	3.4669	3.6844	4.3315	3.8030	2.6894	2.1844	3.7263	2.7940	4.4925	5.0697	2.8360	3.2629	2.1902	2.4650	1.0878	1.7660		1.7584
H18	2.6719	2.4162	3.6795	3.0240	4.0018	3.7206	5.0507	4.1336	4.8977	5.7923	3.4719	3.7591	2.1596	2.5124	1.0892	1.7620	1.7584

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	111.951	C1	C13	H14	108.544
C1	C13	C15	109.684	H2	C1	H3	108.123
H2	C1	H4	107.992	H2	C1	C13	110.088
H3	C1	H4	107.976	H3	C1	C13	112.250
H4	C1	C13	110.282	C5	C11	S9	110.421
C5	C11	H12	109.365	C5	C11	C13	113.203
H6	C5	H7	107.626	H6	C5	H8	108.806
H6	C5	C11	110.930	H7	C5	H8	108.114
H7	C5	C11	110.768	H8	C5	C11	110.496
S9	C11	H12	107.701	S9	C11	C13	108.004
H10	S9	C11	95.046	C11	C13	H14	107.347
C11	C13	C15	110.978	H12	C11	C13	107.970
C13	C15	H16	110.688	C13	C15	H17	112.345
C13	C15	H18	109.806	H14	C13	C15	108.209
H16	C15	H17	108.281	H16	C15	H18	107.816
H17	C15	H18	107.754

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3/6-31+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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All results from a given calculation for C5H12S (2-Butanethiol, 3-methyl-)

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

States and conformations

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