CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-591.502005
Energy at 298.15K	-591.515140
HF Energy	-590.913192
Nuclear repulsion energy	313.856761

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3021	17.45
2	A	3169	3015	26.79
3	A	3165	3011	19.34
4	A	3153	2999	26.00
5	A	3151	2997	41.72
6	A	3143	2990	0.10
7	A	3098	2947	17.89
8	A	3084	2934	11.20
9	A	3080	2930	9.47
10	A	3077	2927	9.30
11	A	3076	2926	9.14
12	A	2775	2640	12.78
13	A	1617	1538	3.91
14	A	1604	1526	11.46
15	A	1601	1523	13.86
16	A	1592	1514	3.30
17	A	1591	1514	2.47
18	A	1586	1508	2.38
19	A	1502	1429	4.15
20	A	1492	1419	15.75
21	A	1480	1408	5.46
22	A	1426	1357	0.47
23	A	1407	1338	0.32
24	A	1386	1319	2.47
25	A	1324	1259	24.15
26	A	1240	1179	3.61
27	A	1234	1174	6.17
28	A	1172	1115	1.93
29	A	1125	1071	5.52
30	A	1067	1015	7.49
31	A	1030	980	2.74
32	A	1005	956	0.10
33	A	981	933	1.16
34	A	931	886	3.30
35	A	923	878	3.44
36	A	790	752	2.62
37	A	706	672	1.71
38	A	488	465	0.37
39	A	420	400	0.46
40	A	383	364	0.16
41	A	371	353	0.34
42	A	345	328	1.45
43	A	269	256	2.93
44	A	244	232	1.68
45	A	238	227	0.15
46	A	217	207	8.46
47	A	194	185	12.69
48	A	63	60	1.55

Unscaled Zero Point Vibrational Energy (zpe) 36095.5 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 34337.7 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 MP2/3-21G*

A	B	C
0.12111	0.07011	0.04749

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

Geometric Data calculated at MP2/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.181	-1.664	0.102
H2	-2.088	-2.053	-0.375
H3	-0.339	-2.304	-0.178
H4	-1.311	-1.714	1.190
C5	0.562	1.886	-0.055
H6	-0.261	2.528	0.273
H7	1.486	2.259	0.401
H8	0.661	1.950	-1.144
S9	1.768	-0.627	-0.095
H10	2.685	0.160	0.482
C11	0.307	0.416	0.358
H12	0.162	0.352	1.444
C13	-0.951	-0.191	-0.328
H14	-0.784	-0.157	-1.414
C15	-2.218	0.639	0.013
H16	-2.354	0.679	1.101
H17	-2.156	1.659	-0.375
H18	-3.100	0.159	-0.427

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	1.0938	1.0969	3.9580	4.2951	4.7533	4.2434	3.1319	4.2913	2.5704	2.7695	1.5520	2.1742	2.5273	2.8045	3.4966	2.6991
H2	1.0961		1.7778	1.7801	4.7580	4.9740	5.6541	4.9163	4.1203	5.3301	3.5169	3.7625	2.1820	2.5245	2.7227	3.1167	3.7130	2.4328
H3	1.0938	1.7778		1.7787	4.2872	4.8533	4.9483	4.4752	2.6936	3.9558	2.8466	3.1521	2.2051	2.5167	3.4965	3.8201	4.3645	3.7079
H4	1.0969	1.7801	1.7787		4.2446	4.4648	4.9224	4.7706	3.5087	4.4697	2.8011	2.5502	2.1806	3.0794	2.7829	2.6122	3.8138	3.0533
C5	3.9580	4.7580	4.2872	4.2446		1.0944	1.0959	1.0951	2.7879	2.7881	1.5477	2.1813	2.5842	2.7987	3.0474	3.3604	2.7463	4.0654
H6	4.2951	4.9740	4.8533	4.4648	1.0944		1.7723	1.7866	3.7694	3.7855	2.1882	2.5064	2.8688	3.2140	2.7320	2.9120	2.1829	3.7627
H7	4.7533	5.6541	4.9483	4.9224	1.0959	1.7723		1.7784	2.9424	2.4188	2.1883	2.5448	3.5321	3.7797	4.0612	4.2105	3.7719	5.1111
H8	4.2434	4.9163	4.4752	4.7706	1.0951	1.7866	1.7784		2.9947	3.1533	2.1757	3.0817	2.8013	2.5693	3.3678	3.9673	2.9343	4.2263
S9	3.1319	4.1203	2.6936	3.5087	2.7879	3.7694	2.9424	2.9947		1.3392	1.8520	2.4304	2.7640	2.9107	4.1833	4.4861	4.5504	4.9417
H10	4.2913	5.3301	3.9558	4.4697	2.7881	3.7855	2.4188	3.1533	1.3392		2.3951	2.7068	3.7419	3.9657	4.9482	5.1029	5.1399	5.8553
C11	2.5704	3.5169	2.8466	2.8011	1.5477	2.1882	2.1883	2.1757	1.8520	2.3951		1.0971	1.5566	2.1586	2.5576	2.7745	2.8546	3.5050
H12	2.7695	3.7625	3.1521	2.5502	2.1813	2.5064	2.5448	3.0817	2.4304	2.7068	1.0971		2.1625	3.0533	2.7917	2.5601	3.2237	3.7651
C13	1.5520	2.1820	2.2051	2.1806	2.5842	2.8688	3.5321	2.8013	2.7640	3.7419	1.5566	2.1625		1.0989	1.5519	2.1832	2.2085	2.1787
H14	2.1742	2.5245	2.5167	3.0794	2.7987	3.2140	3.7797	2.5693	2.9107	3.9657	2.1586	3.0533	1.0989		2.1738	3.0802	2.5025	2.5369
C15	2.5273	2.7227	3.4965	2.7829	3.0474	2.7320	4.0612	3.3678	4.1833	4.9482	2.5576	2.7917	1.5519	2.1738		1.0971	1.0936	1.0961
H16	2.8045	3.1167	3.8201	2.6122	3.3604	2.9120	4.2105	3.9673	4.4861	5.1029	2.7745	2.5601	2.1832	3.0802	1.0971		1.7827	1.7779
H17	3.4966	3.7130	4.3645	3.8138	2.7463	2.1829	3.7719	2.9343	4.5504	5.1399	2.8546	3.2237	2.2085	2.5025	1.0936	1.7827		1.7732
H18	2.6991	2.4328	3.7079	3.0533	4.0654	3.7627	5.1111	4.2263	4.9417	5.8553	3.5050	3.7651	2.1787	2.5369	1.0961	1.7779	1.7732

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	111.554	C1	C13	H14	109.005
C1	C13	C15	109.021	H2	C1	H3	108.550
H2	C1	H4	108.530	H2	C1	C13	109.765
H3	C1	H4	108.578	H3	C1	C13	111.732
H4	C1	C13	109.618	C5	C11	S9	109.851
C5	C11	H12	109.957	C5	C11	C13	112.700
H6	C5	H7	108.032	H6	C5	H8	109.372
H6	C5	C11	110.658	H7	C5	H8	108.525
H7	C5	C11	110.574	H8	C5	C11	109.632
S9	C11	H12	108.260	S9	C11	C13	108.050
H10	S9	C11	95.938	C11	C13	H14	107.500
C11	C13	C15	110.728	H12	C11	C13	107.897
C13	C15	H16	109.811	C13	C15	H17	112.026
C13	C15	H18	109.519	H14	C13	C15	108.977
H16	C15	H17	108.926	H16	C15	H18	108.321
H17	C15	H18	108.154

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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