CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-594.820091
Energy at 298.15K	-594.833040
HF Energy	-593.912438
Nuclear repulsion energy	307.163844

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 MP2/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3013	24.37
2	A	3167	3009	18.20
3	A	3162	3004	33.92
4	A	3158	3000	32.81
5	A	3152	2995	19.91
6	A	3110	2955	17.38
7	A	3086	2932	25.97
8	A	3072	2919	22.61
9	A	3067	2914	33.52
10	A	3062	2910	4.60
11	A	3057	2904	10.57
12	A	2800	2661	6.10
13	A	1530	1454	7.52
14	A	1521	1445	12.16
15	A	1520	1444	4.22
16	A	1515	1439	1.57
17	A	1499	1425	1.73
18	A	1494	1420	6.37
19	A	1430	1358	1.56
20	A	1428	1357	11.58
21	A	1403	1333	1.67
22	A	1396	1326	2.64
23	A	1341	1274	0.27
24	A	1335	1269	17.77
25	A	1298	1233	4.63
26	A	1255	1192	6.52
27	A	1206	1145	0.33
28	A	1169	1111	3.57
29	A	1122	1066	2.74
30	A	1077	1023	0.94
31	A	1049	997	1.77
32	A	995	945	3.78
33	A	969	920	2.18
34	A	923	877	2.95
35	A	898	853	1.59
36	A	816	776	3.20
37	A	813	773	2.20
38	A	748	711	0.78
39	A	461	438	0.11
40	A	411	391	0.07
41	A	387	368	1.06
42	A	263	250	0.36
43	A	248	236	0.17
44	A	211	201	0.24
45	A	204	194	0.94
46	A	146	139	20.18
47	A	107	101	0.55
48	A	68	65	4.51

Unscaled Zero Point Vibrational Energy (zpe) 35656.8 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 33881.1 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 MP2/6-311G**

A	B	C
0.15178	0.05102	0.04062

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

Geometric Data calculated at MP2/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.043	1.881	0.034
H2	-1.042	2.080	-0.363
H3	-0.073	2.044	1.118
H4	0.646	2.611	-0.403
S5	-2.193	-0.399	-0.135
H6	-2.617	-1.565	0.358
C7	-0.460	-0.587	0.409
H8	-0.394	-0.462	1.495
H9	-0.124	-1.591	0.144
C10	0.428	0.457	-0.270
H11	0.372	0.291	-1.356
C12	2.498	-1.082	-0.163
H13	3.576	-1.082	0.027
H14	2.059	-1.879	0.443
H15	2.342	-1.333	-1.218
C16	1.892	0.285	0.160
H17	2.480	1.064	-0.341
H18	1.969	0.483	1.238

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0932	1.0962	1.0945	3.1384	4.3137	2.5307	2.7832	3.4746	1.5305	2.1519	3.9089	4.6767	4.3270	4.1930	2.5116	2.6779	2.7295
H2	1.0932		1.7699	1.7698	2.7424	4.0356	2.8362	3.2140	3.8175	2.1917	2.4866	4.7511	5.6097	5.0928	4.8811	3.4790	3.6652	3.7650
H3	1.0962	1.7699		1.7748	3.4684	4.4805	2.7516	2.5537	3.7629	2.1666	3.0636	4.2453	4.9262	4.5150	4.7627	2.8056	3.0986	2.5724
H4	1.0945	1.7698	1.7748		4.1461	5.3541	3.4796	3.7583	4.3067	2.1690	2.5229	4.1390	4.7334	4.7825	4.3696	2.6984	2.4000	2.9951
S5	3.1384	2.7424	3.4684	4.1461		1.3352	1.8259	2.4283	2.4041	2.7608	2.9230	4.7410	5.8111	4.5391	4.7549	4.1523	4.9006	4.4699
H6	4.3137	4.0356	4.4805	5.3541	1.3352		2.3693	2.7302	2.5026	3.7093	3.9134	5.1647	6.2205	4.6875	5.2085	4.8779	5.7774	5.0989
C7	2.5307	2.8362	2.7516	3.4796	1.8259	2.3693		1.0958	1.0914	1.5295	2.1389	3.0536	4.0838	2.8313	3.3245	2.5206	3.4538	2.7802
H8	2.7832	3.2140	2.5537	3.7583	2.4283	2.7302	1.0958		1.7816	2.1534	3.0464	3.3917	4.2780	3.0223	3.9505	2.7509	3.7360	2.5576
H9	3.4746	3.8175	3.7629	4.3067	2.4041	2.5026	1.0914	1.7816		2.1611	2.4569	2.6887	3.7362	2.2220	2.8287	2.7535	3.7499	3.1423
C10	1.5305	2.1917	2.1666	2.1690	2.7608	3.7093	1.5295	2.1534	2.1611		1.0995	2.5819	3.5159	2.9367	2.7861	1.5352	2.1404	2.1556
H11	2.1519	2.4866	3.0636	2.5229	2.9230	3.9134	2.1389	3.0464	2.4569	1.0995		2.7984	3.7498	3.2850	2.5566	2.1466	2.4637	3.0515
C12	3.9089	4.7511	4.2453	4.1390	4.7410	5.1647	3.0536	3.3917	2.6887	2.5819	2.7984		1.0939	1.0933	1.0953	1.5301	2.1539	2.1664
H13	4.6767	5.6097	4.9262	4.7334	5.8111	6.2205	4.0838	4.2780	3.7362	3.5159	3.7498	1.0939		1.7633	1.7706	2.1724	2.4373	2.5488
H14	4.3270	5.0928	4.5150	4.7825	4.5391	4.6875	2.8313	3.0223	2.2220	2.9367	3.2850	1.0933	1.7633		1.7714	2.1885	3.0745	2.4934
H15	4.1930	4.8811	4.7627	4.3696	4.7549	5.2085	3.3245	3.9505	2.8287	2.7861	2.5566	1.0953	1.7706	1.7714		2.1717	2.5558	3.0766
C16	2.5116	3.4790	2.8056	2.6984	4.1523	4.8779	2.5206	2.7509	2.7535	1.5352	2.1466	1.5301	2.1724	2.1885	2.1717		1.0970	1.0986
H17	2.6779	3.6652	3.0986	2.4000	4.9006	5.7774	3.4538	3.7360	3.7499	2.1404	2.4637	2.1539	2.4373	3.0745	2.5558	1.0970		1.7582
H18	2.7295	3.7650	2.5724	2.9951	4.4699	5.0989	2.7802	2.5576	3.1423	2.1556	3.0515	2.1664	2.5488	2.4934	3.0766	1.0986	1.7582

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	111.588	C1	C10	H11	108.707
C1	C10	C16	110.019	H2	C1	H3	107.885
H2	C1	H4	107.995	H2	C1	C10	112.232
H3	C1	H4	108.225	H3	C1	C10	110.045
H4	C1	C10	110.334	S5	C7	H8	109.899
S5	C7	H9	108.353	S5	C7	C10	110.419
H6	S5	C7	95.847	C7	C10	H11	107.773
C7	C10	C16	110.661	H8	C7	H9	109.089
H8	C7	C10	109.100	H9	C7	C10	109.962
C10	C16	C12	114.771	C10	C16	H17	107.645
C10	C16	H18	108.724	H11	C10	C16	107.977
C12	C16	H17	109.032	C12	C16	H18	109.916
H13	C12	H14	107.455	H13	C12	H15	107.957
H13	C12	C16	110.669	H14	C12	H15	108.074
H14	C12	C16	111.999	H15	C12	C16	110.532
H17	C16	H18	106.405

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

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