CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G

	hartrees
Energy at 0K	-594.239512
Energy at 298.15K	-594.252357
HF Energy	-593.717932
Nuclear repulsion energy	300.927409

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3037	16.04
2	A	3152	3016	27.91
3	A	3145	3009	54.68
4	A	3138	3002	39.28
5	A	3133	2997	25.54
6	A	3097	2964	21.19
7	A	3082	2949	19.11
8	A	3057	2925	21.33
9	A	3052	2920	30.30
10	A	3040	2908	24.64
11	A	3032	2901	8.02
12	A	2521	2412	51.94
13	A	1580	1512	8.21
14	A	1574	1506	11.94
15	A	1573	1505	1.63
16	A	1571	1503	2.91
17	A	1561	1493	1.55
18	A	1548	1481	7.74
19	A	1485	1421	2.69
20	A	1484	1420	9.91
21	A	1441	1379	2.86
22	A	1417	1356	2.41
23	A	1391	1331	1.73
24	A	1361	1302	17.08
25	A	1330	1273	9.70
26	A	1286	1230	3.59
27	A	1225	1172	0.34
28	A	1184	1132	3.89
29	A	1123	1075	1.11
30	A	1074	1027	1.61
31	A	1064	1018	0.75
32	A	1025	981	7.58
33	A	954	913	0.67
34	A	908	869	3.76
35	A	883	845	4.12
36	A	824	789	1.55
37	A	777	744	8.02
38	A	705	674	2.11
39	A	469	449	0.14
40	A	404	386	0.08
41	A	390	373	1.25
42	A	257	245	0.20
43	A	243	232	0.56
44	A	213	204	0.08
45	A	200	192	2.50
46	A	140	134	20.33
47	A	97	93	1.17
48	A	56	54	11.18

Unscaled Zero Point Vibrational Energy (zpe) 35718.8 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 34175.7 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 MP2/6-31G

A	B	C
0.14562	0.04828	0.03877

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

Geometric Data calculated at MP2/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.030	1.924	0.004
H2	-0.995	2.115	-0.340
H3	0.081	2.162	1.078
H4	0.705	2.607	-0.532
S5	-2.268	-0.402	-0.168
H6	-2.743	-1.536	0.454
C7	-0.473	-0.538	0.493
H8	-0.483	-0.321	1.569
H9	-0.146	-1.570	0.330
C10	0.451	0.455	-0.240
H11	0.383	0.247	-1.323
C12	2.536	-1.126	-0.212
H13	3.606	-1.162	0.037
H14	2.047	-1.961	0.307
H15	2.434	-1.291	-1.295
C16	1.932	0.240	0.188
H17	2.531	1.042	-0.272
H18	2.009	0.380	1.281

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0978	1.1011	1.0995	3.2743	4.4565	2.5600	2.7846	3.5137	1.5481	2.1676	3.9540	4.7241	4.3880	4.2196	2.5472	2.6666	2.8161
H2	1.0978		1.7810	1.7799	2.8261	4.1248	2.8292	3.1373	3.8404	2.2042	2.5209	4.7950	5.6616	5.1269	4.9265	3.5159	3.6863	3.8288
H3	1.1011	1.7810		1.7828	3.6941	4.6942	2.8173	2.5932	3.8126	2.1881	3.0856	4.3013	4.9553	4.6317	4.8048	2.8122	3.0129	2.6324
H4	1.0995	1.7799	1.7828		4.2454	5.4789	3.5109	3.7945	4.3487	2.1864	2.5096	4.1703	4.7903	4.8342	4.3318	2.7616	2.4187	3.1534
S5	3.2743	2.8261	3.6941	4.2454		1.3776	1.9174	2.4921	2.4723	2.8519	2.9632	4.8584	5.9263	4.6118	4.9159	4.2633	5.0127	4.5826
H6	4.4565	4.1248	4.6942	5.4789	1.3776		2.4796	2.7972	2.5997	3.8270	4.0131	5.3365	6.3734	4.8103	5.4698	5.0074	5.9151	5.1893
C7	2.5600	2.8292	2.8173	3.5109	1.9174	2.4796		1.0978	1.0948	1.5418	2.1552	3.1463	4.1517	2.8997	3.4950	2.5457	3.4797	2.7608
H8	2.7846	3.1373	2.5932	3.7945	2.4921	2.7972	1.0978		1.7912	2.1791	3.0716	3.5968	4.4469	3.2680	4.2015	2.8376	3.7863	2.6045
H9	3.5137	3.8404	3.8126	4.3487	2.4723	2.5997	1.0948	1.7912		2.1866	2.5122	2.7723	3.7856	2.2274	3.0619	2.7592	3.7888	3.0577
C10	1.5481	2.2042	2.1881	2.1864	2.8519	3.8270	1.5418	2.1791	2.1866		1.1044	2.6167	3.5558	2.9463	2.8445	1.5560	2.1614	2.1780
H11	2.1676	2.5209	3.0856	2.5096	2.9632	4.0131	2.1552	3.0716	2.5122	1.1044		2.7847	3.7713	3.2091	2.5636	2.1637	2.5200	3.0721
C12	3.9540	4.7950	4.3013	4.1703	4.8584	5.3365	3.1463	3.5968	2.7723	2.6167	2.7847		1.0991	1.0985	1.1000	1.5467	2.1695	2.1854
H13	4.7241	5.6616	4.9553	4.7903	5.9263	6.3734	4.1517	4.4469	3.7856	3.5558	3.7713	1.0991		1.7729	1.7791	2.1891	2.4723	2.5449
H14	4.3880	5.1269	4.6317	4.8342	4.6118	4.8103	2.8997	3.2680	2.2274	2.9463	3.2091	1.0985	1.7729		1.7795	2.2072	3.0971	2.5357
H15	4.2196	4.9265	4.8048	4.3318	4.9159	5.4698	3.4950	4.2015	3.0619	2.8445	2.5636	1.1000	1.7791	1.7795		2.1900	2.5494	3.0995
C16	2.5472	3.5159	2.8122	2.7616	4.2633	5.0074	2.5457	2.8376	2.7592	1.5560	2.1637	1.5467	2.1891	2.2072	2.1900		1.1026	1.1039
H17	2.6666	3.6863	3.0129	2.4187	5.0127	5.9151	3.4797	3.7863	3.7888	2.1614	2.5200	2.1695	2.4723	3.0971	2.5494	1.1026		1.7675
H18	2.8161	3.8288	2.6324	3.1534	4.5826	5.1893	2.7608	2.6045	3.0577	2.1780	3.0721	2.1854	2.5449	2.5357	3.0995	1.1039	1.7675

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	111.891	C1	C10	H11	108.451
C1	C10	C16	110.288	H2	C1	H3	108.186
H2	C1	H4	108.204	H2	C1	C10	111.701
H3	C1	H4	108.228	H3	C1	C10	110.228
H4	C1	C10	110.191	S5	C7	H8	108.399
S5	C7	H9	107.140	S5	C7	C10	110.593
H6	S5	C7	96.241	C7	C10	H11	107.918
C7	C10	C16	110.522	H8	C7	H9	109.559
H8	C7	C10	110.147	H9	C7	C10	110.921
C10	C16	C12	114.992	C10	C16	H17	107.552
C10	C16	H18	108.739	H11	C10	C16	107.624
C12	C16	H17	108.794	C12	C16	H18	109.947
H13	C12	H14	107.560	H13	C12	H15	107.992
H13	C12	C16	110.525	H14	C12	H15	108.079
H14	C12	C16	112.000	H15	C12	C16	110.538
H17	C16	H18	106.455

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

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