CCCBDB calculation results Page

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

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-206.635400
Energy at 298.15K	-206.648142
HF Energy	-206.137385
Nuclear repulsion energy	231.999318

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	3020	31.60
2	A	3132	3016	34.13
3	A	3127	3011	49.30
4	A	3116	3001	43.98
5	A	3114	2999	79.62
6	A	3106	2991	0.74
7	A	3070	2957	21.27
8	A	3036	2924	9.76
9	A	3019	2908	26.54
10	A	3015	2903	40.92
11	A	3013	2901	23.87
12	A	2549	2455	37.54
13	A	1559	1502	4.39
14	A	1544	1487	20.73
15	A	1541	1484	11.45
16	A	1533	1476	3.20
17	A	1529	1473	4.56
18	A	1524	1468	4.58
19	A	1466	1412	7.21
20	A	1456	1403	16.95
21	A	1445	1392	7.68
22	A	1408	1356	0.27
23	A	1375	1324	0.49
24	A	1348	1298	1.42
25	A	1294	1247	23.88
26	A	1228	1183	3.37
27	A	1208	1164	8.56
28	A	1161	1119	1.52
29	A	1099	1058	3.78
30	A	1060	1021	8.87
31	A	1009	972	3.67
32	A	989	952	0.30
33	A	952	917	1.03
34	A	931	896	2.18
35	A	882	850	4.41
36	A	779	751	3.36
37	A	672	647	1.36
38	A	475	457	0.52
39	A	406	391	0.30
40	A	373	359	0.07
41	A	362	348	0.29
42	A	330	318	1.58
43	A	252	243	1.22
44	A	223	215	2.20
45	A	216	208	0.03
46	A	172	166	0.20
47	A	152	147	24.17
48	A	50	48	3.73

Unscaled Zero Point Vibrational Energy (zpe) 35216.5 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 33917.1 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/LANL2DZ

A	B	C
0.11804	0.06698	0.04577

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.533	1.278	0.125
H2	2.533	1.244	-0.345
H3	1.055	2.235	-0.145
H4	1.667	1.257	1.225
C5	-1.585	-1.217	-0.021
H6	-1.132	-2.124	0.418
H7	-2.610	-1.126	0.382
H8	-1.655	-1.344	-1.117
S9	-1.665	1.629	-0.261
H10	-2.847	1.349	0.382
C11	-0.737	0.043	0.324
H12	-0.618	0.132	1.421
C13	0.683	0.049	-0.336
H14	0.543	0.105	-1.436
C15	1.454	-1.272	-0.003
H16	1.502	-1.431	1.092
H17	0.982	-2.156	-0.465
H18	2.490	-1.204	-0.384

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.1057	1.1029	1.1075	3.9956	4.3312	4.7964	4.3103	3.2404	4.3880	2.5919	2.7596	1.5638	2.1893	2.5545	2.8766	3.5275	2.7087
H2	1.1057		1.7899	1.7924	4.8080	5.0357	5.7091	4.9832	4.2167	5.4300	3.5474	3.7789	2.2027	2.5391	2.7590	3.2071	3.7390	2.4490
H3	1.1029	1.7899		1.7908	4.3476	4.9093	5.0007	4.5933	2.7899	4.0366	2.8704	3.1103	2.2256	2.5426	3.5324	3.8948	4.4030	3.7337
H4	1.1075	1.7924	1.7908		4.2714	4.4624	4.9677	4.8250	3.6674	4.5931	2.8399	2.5539	2.2049	3.1093	2.8189	2.6960	3.8690	3.0529
C5	3.9956	4.8080	4.3476	4.2714		1.1044	1.1055	1.1052	2.8576	2.8881	1.5571	2.1990	2.6159	2.8772	3.0395	3.2882	2.7688	4.0907
H6	4.3312	5.0357	4.9093	4.4624	1.1044		1.7837	1.7993	3.8510	3.8732	2.2042	2.5217	2.9297	3.3486	2.7555	2.8058	2.2916	3.8222
H7	4.7964	5.7091	5.0007	4.9677	1.1055	1.7837		1.7905	2.9823	2.4859	2.2081	2.5752	3.5688	3.8422	4.0851	4.1840	3.8317	5.1577
H8	4.3103	4.9832	4.5933	4.8250	1.1052	1.7993	1.7905		3.0941	3.3046	2.2002	3.1138	2.8311	2.6521	3.3035	3.8540	2.8351	4.2114
S9	3.2404	4.2167	2.7899	3.6674	2.8576	3.8510	2.9823	3.0941		1.3743	1.9288	2.4835	2.8313	2.9297	4.2680	4.6073	4.6236	5.0308
H10	4.3880	5.4300	4.0366	4.5931	2.8881	3.8732	2.4859	3.3046	1.3743		2.4822	2.7443	3.8295	4.0434	5.0518	5.2102	5.2597	5.9657
C11	2.5919	3.5474	2.8704	2.8399	1.5571	2.2042	2.2081	2.2002	1.9288	2.4822		1.1073	1.5656	2.1774	2.5765	2.7886	2.9004	3.5313
H12	2.7596	3.7789	3.1103	2.5539	2.1990	2.5217	2.5752	3.1138	2.4835	2.7443	1.1073		2.1871	3.0840	2.8795	2.6539	3.3690	3.8340
C13	1.5638	2.2027	2.2256	2.2049	2.6159	2.9297	3.5688	2.8311	2.8313	3.8295	1.5656	2.1871		1.1106	1.5657	2.2138	2.2289	2.1997
H14	2.1893	2.5391	2.5426	3.1093	2.8772	3.3486	3.8422	2.6521	2.9297	4.0434	2.1774	3.0840	1.1106		2.1863	3.1098	2.4994	2.5709
C15	2.5545	2.7590	3.5324	2.8189	3.0395	2.7555	4.0851	3.3035	4.2680	5.0518	2.5765	2.8795	1.5657	2.1863		1.1077	1.1035	1.1057
H16	2.8766	3.2071	3.8948	2.6960	3.2882	2.8058	4.1840	3.8540	4.6073	5.2102	2.7886	2.6539	2.2138	3.1098	1.1077		1.7947	1.7910
H17	3.5275	3.7390	4.4030	3.8690	2.7688	2.2916	3.8317	2.8351	4.6236	5.2597	2.9004	3.3690	2.2289	2.4994	1.1035	1.7947		1.7849
H18	2.7087	2.4490	3.7337	3.0529	4.0907	3.8222	5.1577	4.2114	5.0308	5.9657	3.5313	3.8340	2.1997	2.5709	1.1057	1.7910	1.7849

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	111.832	C1	C13	H14	108.706
C1	C13	C15	109.427	H2	C1	H3	108.268
H2	C1	H4	108.162	H2	C1	C13	110.015
H3	C1	H4	108.227	H3	C1	C13	111.981
H4	C1	C13	110.084	C5	C11	S9	109.663
C5	C11	H12	110.101	C5	C11	C13	113.795
H6	C5	H7	107.630	H6	C5	H8	109.039
H6	C5	C11	110.677	H7	C5	H8	108.177
H7	C5	C11	110.916	H8	C5	C11	110.315
S9	C11	H12	106.620	S9	C11	C13	107.784
H10	S9	C11	95.983	C11	C13	H14	107.687
C11	C13	C15	110.734	H12	C11	C13	108.605
C13	C15	H16	110.634	C13	C15	H17	112.082
C13	C15	H18	109.662	H14	C13	C15	108.357
H16	C15	H17	108.510	H16	C15	H18	108.027
H17	C15	H18	107.799

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/LANL2DZ

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: MP2/LANL2DZ

States and conformations

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