CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-594.872429
Energy at 298.15K	-594.885482
HF Energy	-593.871283
Nuclear repulsion energy	317.122403

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3209	3031	14.45
2	A	3205	3027	17.34
3	A	3201	3024	10.76
4	A	3193	3016	17.73
5	A	3189	3012	29.69
6	A	3184	3007	0.17
7	A	3109	2936	20.15
8	A	3102	2930	11.31
9	A	3099	2927	12.99
10	A	3097	2925	8.60
11	A	3088	2917	1.62
12	A	2782	2628	2.17
13	A	1548	1462	3.12
14	A	1532	1447	3.04
15	A	1529	1445	18.99
16	A	1518	1434	3.03
17	A	1515	1431	3.38
18	A	1510	1426	1.12
19	A	1440	1360	5.95
20	A	1425	1346	8.86
21	A	1418	1339	3.22
22	A	1392	1315	0.98
23	A	1361	1285	0.41
24	A	1329	1256	3.69
25	A	1266	1195	23.70
26	A	1219	1152	2.19
27	A	1194	1128	6.65
28	A	1175	1110	0.98
29	A	1107	1046	0.86
30	A	1060	1001	9.26
31	A	995	940	2.94
32	A	984	930	0.71
33	A	952	900	1.91
34	A	939	887	0.94
35	A	909	859	3.63
36	A	815	770	2.38
37	A	717	677	1.28
38	A	481	454	0.29
39	A	410	387	0.44
40	A	379	358	0.11
41	A	373	352	0.32
42	A	337	318	0.90
43	A	262	248	1.24
44	A	247	233	3.49
45	A	236	223	0.57
46	A	203	191	3.68
47	A	186	175	11.53
48	A	68	64	1.68

Unscaled Zero Point Vibrational Energy (zpe) 35743.6 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 33759.9 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 MP2/6-31G(2df,p)

A	B	C
0.12365	0.07180	0.04861

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.171	-1.643	0.121
H2	-2.073	-2.040	-0.348
H3	-0.340	-2.299	-0.140
H4	-1.308	-1.690	1.205
C5	0.546	1.862	-0.032
H6	-0.264	2.502	0.324
H7	1.473	2.235	0.405
H8	0.621	1.958	-1.117
S9	1.749	-0.620	-0.103
H10	2.676	0.196	0.410
C11	0.303	0.408	0.357
H12	0.171	0.331	1.442
C13	-0.936	-0.197	-0.320
H14	-0.759	-0.181	-1.402
C15	-2.183	0.634	-0.015
H16	-2.330	0.725	1.065
H17	-2.131	1.637	-0.438
H18	-3.068	0.148	-0.429

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0918	1.0900	1.0935	3.9058	4.2477	4.7022	4.2080	3.1016	4.2732	2.5365	2.7277	1.5292	2.1510	2.4957	2.8007	3.4630	2.6660
H2	1.0918		1.7639	1.7662	4.7104	4.9353	5.6057	4.8820	4.0845	5.3034	3.4839	3.7232	2.1657	2.5090	2.6977	3.1166	3.6792	2.4050
H3	1.0900	1.7639		1.7647	4.2562	4.8241	4.9140	4.4724	2.6809	3.9530	2.8269	3.1115	2.1917	2.5009	3.4665	3.8156	4.3347	3.6755
H4	1.0935	1.7662	1.7647		4.1936	4.4094	4.8769	4.7350	3.4926	4.4789	2.7780	2.5159	2.1662	3.0621	2.7673	2.6269	3.8010	3.0242
C5	3.9058	4.7104	4.2562	4.1936		1.0911	1.0913	1.0919	2.7591	2.7405	1.5246	2.1577	2.5535	2.7849	2.9923	3.2812	2.7161	4.0195
H6	4.2477	4.9353	4.8241	4.4094	1.0911		1.7595	1.7759	3.7385	3.7374	2.1693	2.4801	2.8554	3.2286	2.6993	2.8242	2.1936	3.7381
H7	4.7022	5.6057	4.9140	4.8769	1.0913	1.7595		1.7666	2.9126	2.3674	2.1702	2.5288	3.4996	3.7535	4.0136	4.1451	3.7493	5.0674
H8	4.2080	4.8820	4.4724	4.7350	1.0919	1.7759	1.7666		2.9907	3.1078	2.1622	3.0650	2.7755	2.5613	3.2907	3.8716	2.8522	4.1663
S9	3.1016	4.0845	2.6809	3.4926	2.7591	3.7385	2.9126	2.9907		1.3369	1.8326	2.4038	2.7260	2.8579	4.1279	4.4509	4.5006	4.8883
H10	4.2732	5.3034	3.9530	4.4789	2.7405	3.7374	2.3674	3.1078	1.3369		2.3831	2.7126	3.7055	3.9015	4.8972	5.0765	5.0891	5.8050
C11	2.5365	3.4839	2.8269	2.7780	1.5246	2.1693	2.1702	2.1622	1.8326	2.3831		1.0952	1.5360	2.1378	2.5238	2.7450	2.8397	3.4711
H12	2.7277	3.7232	3.1115	2.5159	2.1577	2.4801	2.5288	3.0650	2.4038	2.7126	1.0952		2.1464	3.0355	2.7845	2.5597	3.2455	3.7448
C13	1.5292	2.1657	2.1917	2.1662	2.5535	2.8554	3.4996	2.7755	2.7260	3.7055	1.5360	2.1464		1.0968	1.5302	2.1716	2.1928	2.1629
H14	2.1510	2.5090	2.5009	3.0621	2.7849	3.2286	3.7535	2.5613	2.8579	3.9015	2.1378	3.0355	1.0968		2.1495	3.0629	2.4741	2.5276
C15	2.4957	2.6977	3.4665	2.7673	2.9923	2.6993	4.0136	3.2907	4.1279	4.8972	2.5238	2.7845	1.5302	2.1495		1.0936	1.0897	1.0917
H16	2.8007	3.1166	3.8156	2.6269	3.2812	2.8242	4.1451	3.8716	4.4509	5.0765	2.7450	2.5597	2.1716	3.0629	1.0936		1.7690	1.7639
H17	3.4630	3.6792	4.3347	3.8010	2.7161	2.1936	3.7493	2.8522	4.5006	5.0891	2.8397	3.2455	2.1928	2.4741	1.0897	1.7690		1.7601
H18	2.6660	2.4050	3.6755	3.0242	4.0195	3.7381	5.0674	4.1663	4.8883	5.8050	3.4711	3.7448	2.1629	2.5276	1.0917	1.7639	1.7601

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	111.688	C1	C13	H14	108.873
C1	C13	C15	109.323	H2	C1	H3	107.892
H2	C1	H4	107.844	H2	C1	C13	110.320
H3	C1	H4	107.842	H3	C1	C13	112.523
H4	C1	C13	110.263	C5	C11	S9	110.203
C5	C11	H12	109.808	C5	C11	C13	113.083
H6	C5	H7	107.456	H6	C5	H8	108.878
H6	C5	C11	110.970	H7	C5	H8	108.036
H7	C5	C11	111.034	H8	C5	C11	110.361
S9	C11	H12	107.702	S9	C11	C13	107.714
H10	S9	C11	96.251	C11	C13	H14	107.400
C11	C13	C15	110.786	H12	C11	C13	108.157
C13	C15	H16	110.607	C13	C15	H17	112.563
C13	C15	H18	110.035	H14	C13	C15	108.692
H16	C15	H17	108.241	H16	C15	H18	107.635
H17	C15	H18	107.587

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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