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	-594.722465
Energy at 298.15K	-594.735455
HF Energy	-593.891759
Nuclear repulsion energy	307.152335

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	3174	3016	27.92
2	A	3171	3013	17.37
3	A	3163	3006	34.81
4	A	3160	3003	31.66
5	A	3155	2998	20.66
6	A	3114	2959	17.19
7	A	3086	2933	27.88
8	A	3075	2922	22.99
9	A	3071	2919	32.43
10	A	3066	2913	5.80
11	A	3060	2908	10.02
12	A	2687	2553	11.60
13	A	1551	1474	12.31
14	A	1543	1467	14.38
15	A	1539	1462	7.31
16	A	1533	1457	1.95
17	A	1523	1447	1.57
18	A	1512	1437	8.16
19	A	1450	1378	8.46
20	A	1449	1377	11.58
21	A	1416	1346	1.98
22	A	1404	1334	2.73
23	A	1355	1288	0.17
24	A	1349	1282	16.47
25	A	1310	1245	3.21
26	A	1264	1201	7.10
27	A	1210	1150	0.42
28	A	1175	1117	3.35
29	A	1129	1073	3.39
30	A	1081	1027	0.86
31	A	1056	1004	2.54
32	A	1002	952	5.75
33	A	969	921	2.20
34	A	923	877	3.97
35	A	899	855	1.92
36	A	816	776	3.74
37	A	814	773	2.60
38	A	747	710	1.25
39	A	465	442	0.19
40	A	417	396	0.10
41	A	393	374	1.13
42	A	268	255	0.41
43	A	250	238	0.18
44	A	214	203	0.18
45	A	206	196	1.23
46	A	145	138	24.30
47	A	111	105	0.33
48	A	77	74	5.99

Unscaled Zero Point Vibrational Energy (zpe) 35770.7 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 33992.9 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 MP2/6-311G*

A	B	C
0.15174	0.05105	0.04060

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

Geometric Data calculated at MP2/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.022	1.888	0.014
H2	-1.047	2.067	-0.320
H3	0.025	2.111	1.085
H4	0.630	2.594	-0.508
S5	-2.188	-0.408	-0.159
H6	-2.635	-1.522	0.445
C7	-0.473	-0.552	0.462
H8	-0.459	-0.357	1.539
H9	-0.128	-1.570	0.276
C10	0.426	0.452	-0.251
H11	0.361	0.254	-1.331
C12	2.494	-1.087	-0.195
H13	3.558	-1.111	0.055
H14	2.019	-1.919	0.331
H15	2.399	-1.271	-1.269
C16	1.885	0.262	0.181
H17	2.476	1.062	-0.280
H18	1.956	0.415	1.266

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0923	1.0952	1.0934	3.1613	4.3171	2.5213	2.7494	3.4695	1.5278	2.1501	3.9021	4.6705	4.3306	4.1818	2.5116	2.6473	2.7663
H2	1.0923		1.7674	1.7676	2.7301	3.9980	2.7924	3.1110	3.7981	2.1868	2.5078	4.7435	5.6074	5.0697	4.8904	3.4788	3.6633	3.7764
H3	1.0952	1.7674		1.7709	3.5763	4.5473	2.7795	2.5558	3.7717	2.1677	3.0649	4.2382	4.8913	4.5582	4.7555	2.7736	2.9949	2.5764
H4	1.0934	1.7676	1.7709		4.1324	5.3391	3.4718	3.7531	4.3045	2.1675	2.4948	4.1384	4.7560	4.7954	4.3186	2.7365	2.4097	3.1072
S5	3.1613	2.7301	3.5763	4.1324		1.3433	1.8299	2.4243	2.4051	2.7534	2.8829	4.7313	5.7929	4.4966	4.7978	4.1419	4.8918	4.4593
H6	4.3171	3.9980	4.5473	5.3391	1.3433		2.3695	2.6996	2.5131	3.7076	3.9094	5.1867	6.2185	4.6717	5.3234	4.8661	5.7724	5.0500
C7	2.5213	2.7924	2.7795	3.4718	1.8299	2.3695		1.0947	1.0909	1.5242	2.1349	3.0855	4.0897	2.8447	3.4294	2.5100	3.4424	2.7355
H8	2.7494	3.1110	2.5558	3.7531	2.4243	2.6996	1.0947		1.7818	2.1545	3.0464	3.5010	4.3478	3.1674	4.1092	2.7782	3.7329	2.5499
H9	3.4695	3.7981	3.7717	4.3045	2.4051	2.5131	1.0909	1.7818		2.1614	2.4795	2.7071	3.7207	2.1753	2.9768	2.7234	3.7439	3.0438
C10	1.5278	2.1868	2.1677	2.1675	2.7534	3.7076	1.5242	2.1545	2.1614		1.0990	2.5784	3.5136	2.9142	2.8101	1.5335	2.1391	2.1555
H11	2.1501	2.5078	3.0649	2.4948	2.8829	3.9094	2.1349	3.0464	2.4795	1.0990		2.7636	3.7418	3.1981	2.5460	2.1464	2.4955	3.0518
C12	3.9021	4.7435	4.2382	4.1384	4.7313	5.1867	3.0855	3.5010	2.7071	2.5784	2.7636		1.0931	1.0924	1.0940	1.5277	2.1512	2.1639
H13	4.6705	5.6074	4.8913	4.7560	5.7929	6.2185	4.0897	4.3478	3.7207	3.5136	3.7418	1.0931		1.7598	1.7668	2.1683	2.4508	2.5227
H14	4.3306	5.0697	4.5582	4.7954	4.4966	4.6717	2.8447	3.1674	2.1753	2.9142	3.1981	1.0924	1.7598		1.7676	2.1898	3.0767	2.5148
H15	4.1818	4.8904	4.7555	4.3186	4.7978	5.3234	3.4294	4.1092	2.9768	2.8101	2.5460	1.0940	1.7668	1.7676		2.1725	2.5356	3.0772
C16	2.5116	3.4788	2.7736	2.7365	4.1419	4.8661	2.5100	2.7782	2.7234	1.5335	2.1464	1.5277	2.1683	2.1898	2.1725		1.0964	1.0981
H17	2.6473	3.6633	2.9949	2.4097	4.8918	5.7724	3.4424	3.7329	3.7439	2.1391	2.4955	2.1512	2.4508	3.0767	2.5356	1.0964		1.7550
H18	2.7663	3.7764	2.5764	3.1072	4.4593	5.0500	2.7355	2.5499	3.0438	2.1555	3.0518	2.1639	2.5227	2.5148	3.0772	1.0981	1.7550

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	C7	111.403	C1	C10	H11	108.775
C1	C10	C16	110.258	H2	C1	H3	107.798
H2	C1	H4	107.939	H2	C1	C10	112.091
H3	C1	H4	108.024	H3	C1	C10	110.381
H4	C1	C10	110.467	S5	C7	H8	109.396
S5	C7	H9	108.184	S5	C7	C10	110.019
H6	S5	C7	95.387	C7	C10	H11	107.847
C7	C10	C16	110.346	H8	C7	H9	109.217
H8	C7	C10	109.616	H9	C7	C10	110.382
C10	C16	C12	114.767	C10	C16	H17	107.694
C10	C16	H18	108.865	H11	C10	C16	108.109
C12	C16	H17	109.023	C12	C16	H18	109.918
H13	C12	H14	107.266	H13	C12	H15	107.769
H13	C12	C16	110.559	H14	C12	H15	107.888
H14	C12	C16	112.328	H15	C12	C16	110.842
H17	C16	H18	106.209

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-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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All results from a given calculation for C5H12S (1-Butanethiol, 2-methyl-)

using model chemistry: MP2/6-311G*

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-methyl-)