CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-45.542900
Energy at 298.15K	-45.555501
Nuclear repulsion energy	140.057405

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 B3LYP/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3053	41.01
2	A	3125	3026	56.21
3	A	3117	3018	176.23
4	A	3110	3012	74.76
5	A	3108	3010	14.59
6	A	3072	2975	41.55
7	A	3066	2969	14.09
8	A	3040	2943	22.67
9	A	3030	2934	21.48
10	A	3028	2932	62.78
11	A	3017	2922	32.39
12	A	2488	2409	67.88
13	A	1519	1471	12.63
14	A	1514	1466	19.46
15	A	1512	1464	4.53
16	A	1511	1463	3.72
17	A	1500	1453	2.37
18	A	1483	1436	7.12
19	A	1429	1384	15.24
20	A	1427	1382	5.99
21	A	1387	1343	2.67
22	A	1368	1325	2.43
23	A	1335	1293	0.31
24	A	1307	1266	19.65
25	A	1278	1238	7.76
26	A	1228	1189	6.72
27	A	1183	1146	0.71
28	A	1148	1112	3.38
29	A	1086	1051	2.33
30	A	1040	1007	2.51
31	A	1039	1006	3.24
32	A	988	957	12.88
33	A	933	903	0.70
34	A	884	856	9.81
35	A	863	836	1.73
36	A	795	770	2.01
37	A	758	734	14.02
38	A	681	659	6.83
39	A	450	435	0.33
40	A	385	373	0.22
41	A	372	361	1.58
42	A	249	241	0.15
43	A	225	218	1.27
44	A	207	201	0.12
45	A	192	186	2.32
46	A	141	137	23.27
47	A	89	87	1.76
48	A	52	51	11.50

Unscaled Zero Point Vibrational Energy (zpe) 34954.7 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 33850.1 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 B3LYP/CEP-31G

A	B	C
0.14278	0.04766	0.03830

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.505	1.844	-0.013
H2	-1.545	1.942	-0.364
H3	-0.488	2.083	1.066
H4	0.106	2.600	-0.539
S5	-2.576	-0.727	-0.311
H6	-2.957	-1.920	0.292
C7	-0.800	-0.669	0.443
H8	-0.896	-0.449	1.519
H9	-0.369	-1.672	0.308
C10	0.060	0.414	-0.266
H11	0.043	0.209	-1.353
C12	2.301	-0.964	-0.205
H13	3.360	-0.919	0.103
H14	1.864	-1.871	0.249
H15	2.273	-1.090	-1.303
C16	1.546	0.328	0.225
H17	2.085	1.206	-0.178
H18	1.570	0.429	1.328

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.1024	1.1061	1.1046	3.3144	4.5024	2.5712	2.7858	3.5329	1.5578	2.1834	3.9739	4.7525	4.4137	4.2412	2.5612	2.6728	2.8474
H2	1.1024		1.7843	1.7859	2.8608	4.1632	2.8326	3.1122	3.8589	2.2180	2.5500	4.8228	5.6979	5.1512	4.9651	3.5363	3.7092	3.8547
H3	1.1061	1.7843		1.7876	3.7617	4.7666	2.8394	2.6051	3.8329	2.2051	3.1064	4.3222	4.9754	4.6732	4.8280	2.8156	2.9905	2.6542
H4	1.1046	1.7859	1.7876		4.2788	5.5224	3.5314	3.8126	4.3805	2.2030	2.5263	4.1990	4.8360	4.8685	4.3471	2.7961	2.4481	3.2161
S5	3.3144	2.8608	3.7617	4.2788		1.3898	1.9304	2.4996	2.4792	2.8726	2.9704	4.8834	5.9538	4.6189	4.9630	4.2881	5.0477	4.6054
H6	4.5024	4.1632	4.7666	5.5224	1.3898		2.4983	2.8139	2.6001	3.8552	4.0301	5.3670	6.3992	4.8214	5.5308	5.0333	5.9512	5.2045
C7	2.5712	2.8326	2.8394	3.5314	1.9304	2.4983		1.1024	1.0996	1.5545	2.1703	3.1811	4.1816	2.9286	3.5594	2.5582	3.4965	2.7577
H8	2.7858	3.1122	2.6051	3.8126	2.4996	2.8139	1.1024		1.7996	2.2017	3.0931	3.6680	4.5101	3.3539	4.2915	2.8708	3.8089	2.6248
H9	3.5329	3.8589	3.8329	4.3805	2.4792	2.6001	1.0996	1.7996		2.2057	2.5433	2.8090	3.8102	2.2424	3.1488	2.7700	3.8132	3.0352
C10	1.5578	2.2180	2.2051	2.2030	2.8726	3.8552	1.5545	2.2017	2.2057		1.1063	2.6313	3.5786	2.9567	2.8697	1.5672	2.1763	2.1959
H11	2.1834	2.5500	3.1064	2.5263	2.9704	4.0301	2.1703	3.0931	2.5433	1.1063		2.7914	3.7944	3.1956	2.5814	2.1822	2.5582	3.0932
C12	3.9739	4.8228	4.3222	4.1990	4.8834	5.3670	3.1811	3.6680	2.8090	2.6313	2.7914		1.1046	1.1045	1.1056	1.5569	2.1807	2.1959
H13	4.7525	5.6979	4.9754	4.8360	5.9538	6.3992	4.1816	4.5101	3.8102	3.5786	3.7944	1.1046		1.7801	1.7855	2.2051	2.4937	2.5534
H14	4.4137	5.1512	4.6732	4.8685	4.6189	4.8214	2.9286	3.3539	2.2424	2.9567	3.1956	1.1045	1.7801		1.7855	2.2222	3.1144	2.5569
H15	4.2412	4.9651	4.8280	4.3471	4.9630	5.5308	3.5594	4.2915	3.1488	2.8697	2.5814	1.1056	1.7855	1.7855		2.2076	2.5633	3.1177
C16	2.5612	3.5363	2.8156	2.7961	4.2881	5.0333	2.5582	2.8708	2.7700	1.5672	2.1822	1.5569	2.2051	2.2222	2.2076		1.1062	1.1078
H17	2.6728	3.7092	2.9905	2.4481	5.0477	5.9512	3.4965	3.8089	3.8132	2.1763	2.5582	2.1807	2.4937	3.1144	2.5633	1.1062		1.7711
H18	2.8474	3.8547	2.6542	3.2161	4.6054	5.2045	2.7577	2.6248	3.0352	2.1959	3.0932	2.1959	2.5534	2.5569	3.1177	1.1078	1.7711

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	111.405	C1	C10	H11	108.900
C1	C10	C16	110.082	H2	C1	H3	107.788
H2	C1	H4	108.038	H2	C1	C10	111.831
H3	C1	H4	107.922	H3	C1	C10	110.598
H4	C1	C10	110.521	S5	C7	H8	107.878
S5	C7	H9	106.575	S5	C7	C10	110.574
H6	S5	C7	96.242	C7	C10	H11	108.121
C7	C10	C16	110.064	H8	C7	H9	109.630
H8	C7	C10	110.776	H9	C7	C10	111.263
C10	C16	C12	114.758	C10	C16	H17	107.741
C10	C16	H18	109.140	H11	C10	C16	108.182
C12	C16	H17	108.758	C12	C16	H18	109.837
H13	C12	H14	107.373	H13	C12	H15	107.773
H13	C12	C16	110.742	H14	C12	H15	107.777
H14	C12	C16	112.107	H15	C12	C16	110.883
H17	C16	H18	106.247

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.461
2	H	0.184
3	H	0.124
4	H	0.142
5	S	-0.021
6	H	0.034
7	C	-0.585
8	H	0.180
9	H	0.193
10	C	0.071
11	H	0.147
12	C	-0.439
13	H	0.165
14	H	0.128
15	H	0.137
16	C	-0.254
17	H	0.142
18	H	0.113

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.768	-0.657	1.067	2.167
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.240	2.566	-2.431
y	2.566	-44.488	-1.976
z	-2.431	-1.976	-47.198

Traceless
	x	y	z
x	-5.397	2.566	-2.431
y	2.566	4.731	-1.976
z	-2.431	-1.976	0.666

Polar
3z²-r²	1.331
x²-y²	-6.752
xy	2.566
xz	-2.431
yz	-1.976

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.814	0.596	0.741
y	0.596	9.928	-0.382
z	0.741	-0.382	8.110

<r²> (average value of r²) Å²

<r²>	206.585
(<r²>)^1/2	14.373

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

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G

States and conformations

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