CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G*

	hartrees
Energy at 0K	-45.180649
Energy at 298.15K	-45.193603
HF Energy	-44.373355
Nuclear repulsion energy	145.145872

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3022	18.74
2	A	3171	3022	34.63
3	A	3165	3015	27.81
4	A	3156	3007	35.22
5	A	3150	3001	63.02
6	A	3143	2995	0.61
7	A	3074	2929	34.32
8	A	3062	2918	20.46
9	A	3058	2914	17.37
10	A	3056	2912	12.71
11	A	3054	2910	16.01
12	A	2707	2579	9.34
13	A	1560	1486	2.97
14	A	1541	1468	22.91
15	A	1538	1465	7.13
16	A	1528	1456	2.80
17	A	1521	1449	2.47
18	A	1516	1444	2.92
19	A	1455	1386	8.09
20	A	1443	1374	11.74
21	A	1436	1368	4.30
22	A	1406	1339	0.64
23	A	1368	1304	0.73
24	A	1338	1275	4.95
25	A	1276	1216	27.12
26	A	1220	1162	2.52
27	A	1200	1143	5.94
28	A	1175	1120	0.51
29	A	1107	1055	1.44
30	A	1059	1009	8.39
31	A	993	946	1.92
32	A	984	937	0.58
33	A	949	904	1.43
34	A	937	892	0.79
35	A	907	864	3.88
36	A	811	772	2.82
37	A	711	678	1.57
38	A	481	458	0.40
39	A	413	394	0.56
40	A	383	365	0.23
41	A	380	362	0.40
42	A	334	318	1.16
43	A	261	248	0.78
44	A	235	224	4.00
45	A	230	219	0.41
46	A	182	174	0.64
47	A	172	164	17.65
48	A	59	56	2.53

Unscaled Zero Point Vibrational Energy (zpe) 35536.6 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 33859.3 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/CEP-121G*

A	B	C
0.12187	0.07041	0.04782

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

Geometric Data calculated at MP2/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.431	-1.376	0.121
H2	-2.419	-1.456	-0.347
H3	-0.859	-2.271	-0.141
H4	-1.571	-1.369	1.210
C5	1.347	1.409	-0.018
H6	0.789	2.257	0.393
H7	2.358	1.446	0.401
H8	1.425	1.522	-1.105
S9	1.708	-1.343	-0.217
H10	2.853	-0.891	0.342
C11	0.658	0.080	0.328
H12	0.528	0.005	1.417
C13	-0.732	-0.080	-0.331
H14	-0.577	-0.123	-1.421
C15	-1.632	1.129	-0.013
H16	-1.694	1.290	1.071
H17	-1.272	2.051	-0.478
H18	-2.647	0.946	-0.383

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0961	1.0936	1.0979	3.9364	4.2666	4.7332	4.2498	3.1573	4.3166	2.5549	2.7252	1.5407	2.1624	2.5173	2.8434	3.4834	2.6695
H2	1.0961		1.7716	1.7750	4.7435	4.9625	5.6396	4.9215	4.1306	5.3464	3.5046	3.7327	2.1774	2.5144	2.7231	3.1751	3.6928	2.4132
H3	1.0936	1.7716		1.7731	4.2930	4.8486	4.9465	4.5322	2.7315	3.9897	2.8376	3.0876	2.2031	2.5165	3.4897	3.8540	4.3555	3.6885
H4	1.0979	1.7750	1.7731		4.2117	4.4028	4.9005	4.7636	3.5758	4.5328	2.8008	2.5172	2.1774	3.0755	2.7824	2.6661	3.8261	3.0094
C5	3.9364	4.7435	4.2930	4.2117		1.0951	1.0955	1.0958	2.7825	2.7731	1.5363	2.1684	2.5762	2.8315	2.9925	3.2327	2.7355	4.0377
H6	4.2666	4.9625	4.8486	4.4028	1.0951		1.7666	1.7854	3.7650	3.7651	2.1817	2.4883	2.8808	3.2893	2.7017	2.7497	2.2467	3.7589
H7	4.7332	5.6396	4.9465	4.9005	1.0955	1.7666		1.7741	2.9295	2.3900	2.1823	2.5411	3.5233	3.7947	4.0246	4.1105	3.7840	5.0914
H8	4.2498	4.9215	4.5322	4.7636	1.0958	1.7854	1.7741		3.0128	3.1561	2.1727	3.0771	2.7958	2.6105	3.2700	3.8104	2.8187	4.1756
S9	3.1573	4.1306	2.7315	3.5758	2.7825	3.7650	2.9295	3.0128		1.3516	1.8506	2.4242	2.7492	2.8563	4.1606	4.4910	4.5241	4.9228
H10	4.3166	5.3464	3.9897	4.5328	2.7731	3.7651	2.3900	3.1561	1.3516		2.4005	2.7129	3.7362	3.9323	4.9321	5.0958	5.1329	5.8440
C11	2.5549	3.5046	2.8376	2.8008	1.5363	2.1817	2.1823	2.1727	1.8506	2.4005		1.0997	1.5461	2.1501	2.5419	2.7476	2.8737	3.4897
H12	2.7252	3.7327	3.0876	2.5172	2.1684	2.4883	2.5411	3.0771	2.4242	2.7129	1.0997		2.1569	3.0482	2.8249	2.5912	3.3202	3.7700
C13	1.5407	2.1774	2.2031	2.1774	2.5762	2.8808	3.5233	2.7958	2.7492	3.7362	1.5461	2.1569		1.1008	1.5414	2.1849	2.2039	2.1739
H14	2.1624	2.5144	2.5165	3.0755	2.8315	3.2893	3.7947	2.6105	2.8563	3.9323	2.1501	3.0482	1.1008		2.1593	3.0750	2.4695	2.5503
C15	2.5173	2.7231	3.4897	2.7824	2.9925	2.7017	4.0246	3.2700	4.1606	4.9321	2.5419	2.8249	1.5414	2.1593		1.0982	1.0939	1.0958
H16	2.8434	3.1751	3.8540	2.6661	3.2327	2.7497	4.1105	3.8104	4.4910	5.0958	2.7476	2.5912	2.1849	3.0750	1.0982		1.7773	1.7728
H17	3.4834	3.6928	4.3555	3.8261	2.7355	2.2467	3.7840	2.8187	4.5241	5.1329	2.8737	3.3202	2.2039	2.4695	1.0939	1.7773		1.7672
H18	2.6695	2.4132	3.6885	3.0094	4.0377	3.7589	5.0914	4.1756	4.9228	5.8440	3.4897	3.7700	2.1739	2.5503	1.0958	1.7728	1.7672

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	111.722	C1	C13	H14	108.747
C1	C13	C15	109.524	H2	C1	H3	108.011
H2	C1	H4	108.003	H2	C1	C13	110.196
H3	C1	H4	108.010	H3	C1	C13	112.399
H4	C1	C13	110.086	C5	C11	S9	110.132
C5	C11	H12	109.587	C5	C11	C13	113.394
H6	C5	H7	107.505	H6	C5	H8	109.157
H6	C5	C11	110.901	H7	C5	H8	108.116
H7	C5	C11	110.925	H8	C5	C11	110.148
S9	C11	H12	107.778	S9	C11	C13	107.735
H10	S9	C11	95.862	C11	C13	H14	107.452
C11	C13	C15	110.833	H12	C11	C13	108.035
C13	C15	H16	110.614	C13	C15	H17	112.399
C13	C15	H18	109.890	H14	C13	C15	108.466
H16	C15	H17	108.348	H16	C15	H18	107.812
H17	C15	H18	107.624

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-121G*

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/CEP-121G*

States and conformations

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