CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-594.939930
Energy at 298.15K	-594.953017
HF Energy	-593.891539
Nuclear repulsion energy	316.727795

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=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3017	19.59
2	A	3183	3015	20.88
3	A	3174	3006	21.70
4	A	3166	2998	27.61
5	A	3160	2993	49.71
6	A	3154	2987	0.42
7	A	3085	2922	31.93
8	A	3079	2916	15.03
9	A	3075	2912	20.72
10	A	3072	2909	11.59
11	A	3063	2901	1.95
12	A	2681	2539	11.53
13	A	1563	1480	4.20
14	A	1544	1462	25.98
15	A	1541	1459	8.65
16	A	1530	1449	3.50
17	A	1524	1443	3.69
18	A	1518	1438	3.49
19	A	1458	1380	10.68
20	A	1445	1369	15.07
21	A	1438	1362	6.66
22	A	1407	1333	0.83
23	A	1376	1303	0.99
24	A	1348	1277	5.53
25	A	1293	1225	26.08
26	A	1230	1165	2.99
27	A	1207	1143	5.69
28	A	1187	1124	0.83
29	A	1118	1059	1.89
30	A	1073	1016	9.88
31	A	1006	953	2.96
32	A	993	940	0.74
33	A	959	908	1.48
34	A	949	899	1.34
35	A	921	872	4.63
36	A	818	774	2.23
37	A	721	682	1.30
38	A	491	465	0.34
39	A	419	397	0.36
40	A	390	369	0.06
41	A	385	364	0.41
42	A	342	324	1.08
43	A	268	254	0.74
44	A	242	229	3.44
45	A	238	226	0.48
46	A	195	184	1.80
47	A	178	169	19.66
48	A	62	59	2.75

Unscaled Zero Point Vibrational Energy (zpe) 35725.7 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 33835.8 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=FULL/6-311G*

A	B	C
0.12345	0.07135	0.04851

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.194	-1.642	0.161
H2	-2.084	-2.048	-0.326
H3	-0.360	-2.312	-0.053
H4	-1.367	-1.657	1.242
C5	0.534	1.861	0.004
H6	-0.271	2.489	0.392
H7	1.470	2.228	0.431
H8	0.589	1.985	-1.081
S9	1.759	-0.610	-0.133
H10	2.669	0.133	0.522
C11	0.309	0.396	0.358
H12	0.185	0.294	1.443
C13	-0.933	-0.211	-0.313
H14	-0.743	-0.229	-1.395
C15	-2.172	0.648	-0.057
H16	-2.325	0.797	1.017
H17	-2.107	1.627	-0.532
H18	-3.061	0.150	-0.452

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0932	1.0905	1.0950	3.9086	4.2389	4.7060	4.2278	3.1416	4.2659	2.5394	2.7011	1.5293	2.1493	2.4995	2.8220	3.4646	2.6597
H2	1.0932		1.7656	1.7682	4.7156	4.9378	5.6115	4.8967	4.1080	5.2976	3.4878	3.7104	2.1673	2.4993	2.7101	3.1552	3.6809	2.4080
H3	1.0905	1.7656		1.7660	4.2678	4.8222	4.9192	4.5190	2.7194	3.9346	2.8192	3.0543	2.1929	2.5075	3.4704	3.8306	4.3360	3.6765
H4	1.0950	1.7682	1.7660		4.1853	4.3712	4.8783	4.7415	3.5718	4.4730	2.7931	2.5013	2.1666	3.0627	2.7650	2.6438	3.8052	3.0004
C5	3.9086	4.7156	4.2678	4.1853		1.0922	1.0926	1.0931	2.7613	2.7953	1.5239	2.1557	2.5583	2.8208	2.9659	3.2144	2.7044	4.0073
H6	4.2389	4.9378	4.8222	4.3712	1.0922		1.7606	1.7789	3.7416	3.7698	2.1722	2.4755	2.8681	3.2873	2.6842	2.7336	2.2285	3.7374
H7	4.7060	5.6115	4.9192	4.8783	1.0926	1.7606		1.7663	2.9084	2.4164	2.1707	2.5328	3.5041	3.7781	3.9999	4.0982	3.7524	5.0626
H8	4.2278	4.8967	4.5190	4.7415	1.0931	1.7789	1.7663		2.9998	3.2127	2.1619	3.0646	2.7804	2.6034	3.2346	3.7828	2.7748	4.1342
S9	3.1416	4.1080	2.7194	3.5718	2.7613	3.7416	2.9084	2.9998		1.3445	1.8318	2.4041	2.7273	2.8286	4.1282	4.4705	4.4846	4.8903
H10	4.2659	5.2976	3.9346	4.4730	2.7953	3.7698	2.4164	3.2127	1.3445		2.3802	2.6541	3.7131	3.9306	4.9025	5.0625	5.1140	5.8123
C11	2.5394	3.4878	2.8192	2.7931	1.5239	2.1722	2.1707	2.1619	1.8318	2.3802		1.0971	1.5364	2.1381	2.5280	2.7450	2.8540	3.4748
H12	2.7011	3.7104	3.0543	2.5013	2.1557	2.4755	2.5328	3.0646	2.4041	2.6541	1.0971		2.1424	3.0322	2.8164	2.5955	3.3064	3.7619
C13	1.5293	2.1673	2.1929	2.1666	2.5583	2.8681	3.5041	2.7804	2.7273	3.7131	1.5364	2.1424		1.0991	1.5295	2.1737	2.1927	2.1633
H14	2.1493	2.4993	2.5075	3.0627	2.8208	3.2873	3.7781	2.6034	2.8286	3.9306	2.1381	3.0322	1.0991		2.1452	3.0621	2.4601	2.5311
C15	2.4995	2.7101	3.4704	2.7650	2.9659	2.6842	3.9999	3.2346	4.1282	4.9025	2.5280	2.8164	1.5295	2.1452		1.0952	1.0909	1.0930
H16	2.8220	3.1552	3.8306	2.6438	3.2144	2.7336	4.0982	3.7828	4.4705	5.0625	2.7450	2.5955	2.1737	3.0621	1.0952		1.7713	1.7660
H17	3.4646	3.6809	4.3360	3.8052	2.7044	2.2285	3.7524	2.7748	4.4846	5.1140	2.8540	3.3064	2.1927	2.4601	1.0909	1.7713		1.7610
H18	2.6597	2.4080	3.6765	3.0004	4.0073	3.7374	5.0626	4.1342	4.8903	5.8123	3.4748	3.7619	2.1633	2.5311	1.0930	1.7660	1.7610

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	111.852	C1	C13	H14	108.608
C1	C13	C15	109.604	H2	C1	H3	107.914
H2	C1	H4	107.815	H2	C1	C13	110.362
H3	C1	H4	107.812	H3	C1	C13	112.580
H4	C1	C13	110.195	C5	C11	S9	110.410
C5	C11	H12	109.588	C5	C11	C13	113.432
H6	C5	H7	107.376	H6	C5	H8	108.984
H6	C5	C11	111.192	H7	C5	H8	107.817
H7	C5	C11	111.044	H8	C5	C11	110.311
S9	C11	H12	107.679	S9	C11	C13	107.817
H10	S9	C11	95.856	C11	C13	H14	107.283
C11	C13	C15	111.092	H12	C11	C13	107.718
C13	C15	H16	110.735	C13	C15	H17	112.531
C13	C15	H18	110.049	H14	C13	C15	108.280
H16	C15	H17	108.246	H16	C15	H18	107.615
H17	C15	H18	107.486

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/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 (2-Butanethiol, 3-methyl-)

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

States and conformations

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