CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-594.740831
Energy at 298.15K	-594.753846
HF Energy	-593.871078
Nuclear repulsion energy	314.872868

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3192	3041	17.11
2	A	3191	3039	20.29
3	A	3183	3032	18.31
4	A	3175	3024	24.78
5	A	3169	3018	43.70
6	A	3164	3014	0.55
7	A	3081	2935	29.84
8	A	3079	2932	20.98
9	A	3075	2929	19.90
10	A	3073	2927	13.78
11	A	3062	2917	2.88
12	A	2771	2640	7.41
13	A	1513	1441	3.81
14	A	1501	1429	2.93
15	A	1496	1425	19.12
16	A	1487	1416	2.17
17	A	1484	1413	3.76
18	A	1480	1410	1.31
19	A	1416	1348	4.57
20	A	1404	1337	5.94
21	A	1398	1332	2.58
22	A	1381	1315	0.70
23	A	1348	1284	0.54
24	A	1316	1253	4.03
25	A	1251	1191	22.82
26	A	1212	1155	1.98
27	A	1185	1128	4.63
28	A	1170	1115	1.74
29	A	1104	1052	1.05
30	A	1051	1001	7.64
31	A	986	939	1.94
32	A	976	930	0.68
33	A	949	904	1.57
34	A	929	885	0.70
35	A	903	860	3.30
36	A	809	771	2.52
37	A	708	674	1.12
38	A	481	458	0.32
39	A	408	389	0.33
40	A	379	361	0.05
41	A	368	350	0.28
42	A	336	320	1.12
43	A	263	251	0.82
44	A	244	232	2.87
45	A	240	228	0.30
46	A	205	195	2.68
47	A	179	170	12.59
48	A	61	58	1.87

Unscaled Zero Point Vibrational Energy (zpe) 35416.0 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 33733.8 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/cc-pVDZ

A	B	C
0.12237	0.07049	0.04796

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.189	-1.651	0.149
H2	-2.088	-2.062	-0.341
H3	-0.342	-2.316	-0.078
H4	-1.357	-1.675	1.241
C5	0.534	1.872	-0.009
H6	-0.282	2.509	0.370
H7	1.476	2.244	0.427
H8	0.598	1.987	-1.105
S9	1.772	-0.612	-0.126
H10	2.678	0.148	0.521
C11	0.305	0.404	0.359
H12	0.180	0.312	1.455
C13	-0.941	-0.209	-0.315
H14	-0.754	-0.215	-1.408
C15	-2.191	0.639	-0.043
H16	-2.351	0.758	1.044
H17	-2.129	1.641	-0.494
H18	-3.083	0.141	-0.460

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.1031	1.1008	1.1051	3.9244	4.2631	4.7271	4.2425	3.1493	4.2811	2.5491	2.7262	1.5347	2.1617	2.5069	2.8203	3.4836	2.6768
H2	1.1031		1.7841	1.7848	4.7389	4.9658	5.6417	4.9186	4.1282	5.3236	3.5066	3.7422	2.1794	2.5156	2.7193	3.1530	3.7067	2.4198
H3	1.1008	1.7841		1.7831	4.2786	4.8458	4.9345	4.5225	2.7146	3.9431	2.8295	3.0865	2.2032	2.5203	3.4863	3.8399	4.3622	3.7006
H4	1.1051	1.7848	1.7831		4.2094	4.4070	4.9036	4.7683	3.5755	4.4859	2.8043	2.5214	2.1780	3.0840	2.7749	2.6358	3.8219	3.0277
C5	3.9244	4.7389	4.2786	4.2094		1.1026	1.1025	1.1033	2.7776	2.8013	1.5303	2.1683	2.5686	2.8231	2.9915	3.2669	2.7168	4.0351
H6	4.2631	4.9658	4.8458	4.4070	1.1026		1.7781	1.7947	3.7688	3.7888	2.1853	2.4934	2.8793	3.2870	2.7043	2.7930	2.2163	3.7607
H7	4.7271	5.6417	4.9345	4.9036	1.1025	1.7781		1.7841	2.9245	2.4180	2.1818	2.5430	3.5223	3.7929	4.0303	4.1508	3.7691	5.0980
H8	4.2425	4.9186	4.5225	4.7683	1.1033	1.7947	1.7841		3.0154	3.2172	2.1756	3.0874	2.7955	2.6019	3.2751	3.8504	2.8162	4.1685
S9	3.1493	4.1282	2.7146	3.5755	2.7776	3.7688	2.9245	3.0154		1.3487	1.8487	2.4259	2.7486	2.8598	4.1566	4.4990	4.5200	4.9238
H10	4.2811	5.3236	3.9431	4.4859	2.8013	3.7888	2.4180	3.2172	1.3487		2.3920	2.6716	3.7312	3.9535	4.9264	5.0924	5.1350	5.8437
C11	2.5491	3.5066	2.8295	2.8043	1.5303	2.1853	2.1818	2.1756	1.8487	2.3920		1.1072	1.5433	2.1506	2.5395	2.7658	2.8608	3.4953
H12	2.7262	3.7422	3.0865	2.5214	2.1683	2.4934	2.5430	3.0874	2.4259	2.6716	1.1072		2.1587	3.0570	2.8238	2.6024	3.3013	3.7869
C13	1.5347	2.1794	2.2032	2.1780	2.5686	2.8793	3.5223	2.7955	2.7486	3.7312	1.5433	2.1587		1.1089	1.5353	2.1844	2.2065	2.1753
H14	2.1617	2.5156	2.5203	3.0840	2.8231	3.2870	3.7929	2.6019	2.8598	3.9535	2.1506	3.0570	1.1089		2.1587	3.0842	2.4848	2.5399
C15	2.5069	2.7193	3.4863	2.7749	2.9915	2.7043	4.0303	3.2751	4.1566	4.9264	2.5395	2.8238	1.5353	2.1587		1.1054	1.1010	1.1030
H16	2.8203	3.1530	3.8399	2.6358	3.2669	2.7930	4.1508	3.8504	4.4990	5.0924	2.7658	2.6024	2.1844	3.0842	1.1054		1.7879	1.7829
H17	3.4836	3.7067	4.3622	3.8219	2.7168	2.2163	3.7691	2.8162	4.5200	5.1350	2.8608	3.3013	2.2065	2.4848	1.1010	1.7879		1.7785
H18	2.6768	2.4198	3.7006	3.0277	4.0351	3.7607	5.0980	4.1685	4.9238	5.8437	3.4953	3.7869	2.1753	2.5399	1.1030	1.7829	1.7785

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	111.829	C1	C13	H14	108.651
C1	C13	C15	109.485	H2	C1	H3	108.098
H2	C1	H4	107.854	H2	C1	C13	110.357
H3	C1	H4	107.865	H3	C1	C13	112.394
H4	C1	C13	110.126	C5	C11	S9	110.220
C5	C11	H12	109.548	C5	C11	C13	113.378
H6	C5	H7	107.483	H6	C5	H8	108.901
H6	C5	C11	111.158	H7	C5	H8	107.956
H7	C5	C11	110.884	H8	C5	C11	110.348
S9	C11	H12	107.656	S9	C11	C13	107.920
H10	S9	C11	95.584	C11	C13	H14	107.234
C11	C13	C15	111.156	H12	C11	C13	107.934
C13	C15	H16	110.564	C13	C15	H17	112.595
C13	C15	H18	109.991	H14	C13	C15	108.371
H16	C15	H17	108.251	H16	C15	H18	107.674
H17	C15	H18	107.596

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

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