CCCBDB calculation results Page

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

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-594.242059
Energy at 298.15K	-594.254672
HF Energy	-593.732685
Nuclear repulsion energy	299.166783

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3035	25.69
2	A	3126	3017	41.32
3	A	3120	3012	68.53
4	A	3116	3008	50.04
5	A	3108	3000	34.20
6	A	3070	2964	25.22
7	A	3061	2955	25.28
8	A	3037	2932	16.64
9	A	3018	2913	20.39
10	A	3013	2909	61.82
11	A	3010	2905	14.17
12	A	2506	2419	35.28
13	A	1547	1493	8.98
14	A	1544	1490	12.97
15	A	1540	1486	4.23
16	A	1535	1482	7.85
17	A	1520	1468	3.21
18	A	1503	1451	4.92
19	A	1458	1408	7.15
20	A	1455	1404	12.72
21	A	1418	1369	2.58
22	A	1407	1358	1.97
23	A	1369	1321	1.25
24	A	1349	1302	17.06
25	A	1309	1264	1.02
26	A	1261	1217	3.86
27	A	1207	1165	0.82
28	A	1177	1136	3.11
29	A	1106	1067	1.42
30	A	1056	1019	2.90
31	A	1044	1008	0.64
32	A	1006	971	9.38
33	A	949	916	0.15
34	A	903	872	3.91
35	A	877	847	2.54
36	A	824	795	1.46
37	A	770	743	6.71
38	A	700	675	1.35
39	A	461	445	0.19
40	A	388	375	0.09
41	A	379	366	0.58
42	A	266	257	0.06
43	A	226	218	1.03
44	A	202	195	0.55
45	A	195	188	1.29
46	A	123	119	15.40
47	A	86	83	0.39
48	A	25	24	14.98

Unscaled Zero Point Vibrational Energy (zpe) 35254.7 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 34031.4 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/SDD

A	B	C
0.13843	0.04825	0.03881

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

Geometric Data calculated at MP2/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.092	1.965	-0.050
H2	-0.957	2.165	-0.330
H3	0.237	2.280	1.002
H4	0.747	2.585	-0.689
S5	-2.253	-0.435	-0.217
H6	-2.837	-1.337	0.637
C7	-0.522	-0.446	0.607
H8	-0.620	-0.061	1.637
H9	-0.170	-1.489	0.626
C10	0.452	0.454	-0.211
H11	0.365	0.177	-1.283
C12	2.505	-1.176	-0.262
H13	3.560	-1.292	0.047
H14	1.938	-2.030	0.148
H15	2.462	-1.234	-1.366
C16	1.933	0.192	0.231
H17	2.563	1.007	-0.178
H18	1.998	0.253	1.337

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.1041	1.1075	1.1056	3.3589	4.4672	2.5723	2.7303	3.5294	1.5611	2.1884	3.9659	4.7582	4.4049	4.1925	2.5708	2.6533	2.9135
H2	1.1041		1.7925	1.7915	2.9065	4.0905	2.8069	2.9891	3.8580	2.2192	2.5700	4.8112	5.7002	5.1189	4.9307	3.5435	3.7089	3.8946
H3	1.1075	1.7925		1.7922	3.8801	4.7615	2.8567	2.5723	3.8099	2.2025	3.1075	4.3222	4.9708	4.7113	4.7854	2.7980	2.9022	2.7061
H4	1.1056	1.7915	1.7922		4.2824	5.4763	3.5318	3.7789	4.3788	2.2037	2.5091	4.1734	4.8464	4.8394	4.2407	2.8249	2.4601	3.3336
S5	3.3589	2.9065	3.8801	4.2824		1.3731	1.9168	2.4991	2.4818	2.8469	2.8916	4.8152	5.8813	4.4986	4.9177	4.2555	5.0269	4.5780
H6	4.4672	4.0905	4.7615	5.4763	1.3731		2.4814	2.7476	2.6712	3.8402	4.0289	5.4199	6.4244	4.8497	5.6658	5.0255	5.9433	5.1382
C7	2.5723	2.8069	2.8567	3.5318	1.9168	2.4814		1.1045	1.1016	1.5578	2.1782	3.2328	4.2060	2.9616	3.6627	2.5637	3.4989	2.7152
H8	2.7303	2.9891	2.5723	3.7789	2.4991	2.7476	1.1045		1.8070	2.1978	3.0908	3.8231	4.6382	3.5548	4.4599	2.9252	3.8164	2.6536
H9	3.5294	3.8580	3.8099	4.3788	2.4818	2.6712	1.1016	1.8070		2.2060	2.5903	2.8366	3.7801	2.2283	3.3111	2.7214	3.7881	2.8711
C10	1.5611	2.2192	2.2025	2.2037	2.8469	3.8402	1.5578	2.1978	2.2060		1.1102	2.6219	3.5742	2.9169	2.8674	1.5673	2.1825	2.1976
H11	2.1884	2.5700	3.1075	2.5091	2.8916	4.0289	2.1782	3.0908	2.5903	1.1102		2.7299	3.7598	3.0650	2.5290	2.1792	2.5963	3.0885
C12	3.9659	4.8112	4.3222	4.1734	4.8152	5.4199	3.2328	3.8231	2.8366	2.6219	2.7299		1.1054	1.1047	1.1059	1.5622	2.1846	2.2036
H13	4.7582	5.7002	4.9708	4.8464	5.8813	6.4244	4.2060	4.6382	3.7801	3.5742	3.7598	1.1054		1.7850	1.7904	2.2098	2.5155	2.5473
H14	4.4049	5.1189	4.7113	4.8394	4.4986	4.8497	2.9616	3.5548	2.2283	2.9169	3.0650	1.1047	1.7850		1.7891	2.2234	3.1175	2.5746
H15	4.1925	4.9307	4.7854	4.2407	4.9177	5.6658	3.6627	4.4599	3.3111	2.8674	2.5290	1.1059	1.7904	1.7891		2.2047	2.5378	3.1195
C16	2.5708	3.5435	2.7980	2.8249	4.2555	5.0255	2.5637	2.9252	2.7214	1.5673	2.1792	1.5622	2.2098	2.2234	2.2047		1.1084	1.1103
H17	2.6533	3.7089	2.9022	2.4601	5.0269	5.9433	3.4989	3.8164	3.7881	2.1825	2.5963	2.1846	2.5155	3.1175	2.5378	1.1084		1.7844
H18	2.9135	3.8946	2.7061	3.3336	4.5780	5.1382	2.7152	2.6536	2.8711	2.1976	3.0885	2.2036	2.5473	2.5746	3.1195	1.1103	1.7844

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	111.128	C1	C10	H11	108.842
C1	C10	C16	110.524	H2	C1	H3	108.287
H2	C1	H4	108.329	H2	C1	C10	111.597
H3	C1	H4	108.157	H3	C1	C10	110.085
H4	C1	C10	110.290	S5	C7	H8	108.615
S5	C7	H9	107.524	S5	C7	C10	109.604
H6	S5	C7	96.519	C7	C10	H11	108.283
C7	C10	C16	110.236	H8	C7	H9	109.985
H8	C7	C10	110.119	H9	C7	C10	110.928
C10	C16	C12	113.814	C10	C16	H17	108.084
C10	C16	H18	109.123	H11	C10	C16	107.725
C12	C16	H17	108.585	C12	C16	H18	109.927
H13	C12	H14	107.735	H13	C12	H15	108.127
H13	C12	C16	110.697	H14	C12	H15	108.060
H14	C12	C16	111.814	H15	C12	C16	110.277
H17	C16	H18	107.075

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/SDD

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/SDD

States and conformations

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