CCCBDB calculation results Page

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

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-589.198702
Energy at 298.15K	-589.211202
Nuclear repulsion energy	301.693158

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3482	3107	4.77
2	A	3480	3106	1.12
3	A	3478	3103	3.13
4	A	3477	3103	2.08
5	A	3438	3068	2.94
6	A	3415	3048	8.52
7	A	3358	2997	4.13
8	A	3334	2975	4.60
9	A	3311	2955	3.01
10	A	3309	2953	2.93
11	A	3305	2949	4.97
12	A	2955	2637	27.53
13	A	1698	1516	2.30
14	A	1692	1510	0.99
15	A	1691	1509	3.28
16	A	1684	1503	4.22
17	A	1677	1497	2.82
18	A	1672	1492	0.57
19	A	1580	1410	0.37
20	A	1573	1404	1.57
21	A	1527	1363	2.96
22	A	1510	1348	2.20
23	A	1448	1292	3.63
24	A	1424	1271	12.29
25	A	1388	1239	8.14
26	A	1337	1193	3.69
27	A	1275	1138	2.25
28	A	1246	1112	5.46
29	A	1177	1050	1.40
30	A	1131	1010	0.69
31	A	1111	991	3.13
32	A	1080	964	8.73
33	A	1048	935	1.04
34	A	999	891	1.98
35	A	948	846	0.64
36	A	892	796	1.48
37	A	875	781	1.27
38	A	800	714	3.79
39	A	474	423	0.17
40	A	412	368	0.27
41	A	386	344	0.31
42	A	248	221	0.02
43	A	230	205	0.56
44	A	208	186	0.66
45	A	193	173	1.32
46	A	167	149	8.92
47	A	96	86	0.02
48	A	75	67	1.83

Unscaled Zero Point Vibrational Energy (zpe) 38656.3 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 34496.9 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/STO-3G

A	B	C
0.14483	0.04871	0.03914

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	1.931	-0.002
H2	-1.037	2.082	-0.313
H3	0.093	2.192	1.064
H4	0.648	2.615	-0.579
S5	-2.232	-0.421	-0.187
H6	-2.725	-1.389	0.634
C7	-0.528	-0.542	0.494
H8	-0.523	-0.311	1.575
H9	-0.148	-1.572	0.376
C10	0.440	0.449	-0.240
H11	0.386	0.243	-1.326
C12	2.549	-1.111	-0.228
H13	3.608	-1.159	0.071
H14	2.027	-1.964	0.232
H15	2.494	-1.221	-1.322
C16	1.927	0.244	0.219
H17	2.533	1.065	-0.202
H18	1.983	0.330	1.319

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.1007	1.1008	1.1005	3.2532	4.3471	2.5783	2.7921	3.5265	1.5620	2.1782	3.9706	4.7451	4.3937	4.2261	2.5655	2.6769	2.8650
H2	1.1007		1.7845	1.7875	2.7766	3.9744	2.7919	3.0913	3.8231	2.2033	2.5365	4.8030	5.6773	5.1049	4.9398	3.5289	3.7138	3.8539
H3	1.1008	1.7845		1.7853	3.7144	4.5769	2.8604	2.6274	3.8334	2.2040	3.0976	4.3142	4.9570	4.6589	4.8069	2.8061	2.9706	2.6650
H4	1.1005	1.7875	1.7853		4.2033	5.3745	3.5356	3.8176	4.3675	2.2027	2.5006	4.1982	4.8404	4.8506	4.3218	2.8106	2.4693	3.2566
S5	3.2532	2.7766	3.7144	4.2033		1.3620	1.8391	2.4576	2.4464	2.8103	2.9313	4.8311	5.8922	4.5498	4.9261	4.2319	4.9914	4.5386
H6	4.3471	3.9744	4.5769	5.3745	1.3620		2.3591	2.6265	2.5966	3.7627	4.0232	5.3516	6.3623	4.8042	5.5764	4.9482	5.8626	5.0587
C7	2.5783	2.7919	2.8604	3.5356	1.8391	2.3591		1.1056	1.1043	1.5671	2.1826	3.2117	4.2032	2.9364	3.5906	2.5926	3.5264	2.7831
H8	2.7921	3.0913	2.6274	3.8176	2.4576	2.6265	1.1056		1.7801	2.1902	3.0903	3.6508	4.4772	3.3229	4.2805	2.8546	3.7931	2.5990
H9	3.5265	3.8231	3.8334	4.3675	2.4464	2.5966	1.1043	1.7801		2.1923	2.5446	2.8019	3.7907	2.2152	3.1598	2.7616	3.8044	3.0079
C10	1.5620	2.2033	2.2040	2.2027	2.8103	3.7627	1.5671	2.1902	2.1923		1.1071	2.6238	3.5665	2.9265	2.8602	1.5705	2.1824	2.1965
H11	2.1782	2.5365	3.0976	2.5006	2.9313	4.0232	2.1826	3.0903	2.5446	1.1071		2.7788	3.7815	3.1611	2.5671	2.1830	2.5593	3.0909
C12	3.9706	4.8030	4.3142	4.1982	4.8311	5.3516	3.2117	3.6508	2.8019	2.6238	2.7788		1.1009	1.1000	1.1009	1.5563	2.1767	2.1887
H13	4.7451	5.6773	4.9570	4.8404	5.8922	6.3623	4.2032	4.4772	3.7907	3.5665	3.7815	1.1009		1.7808	1.7840	2.1941	2.4856	2.5332
H14	4.3937	5.1049	4.6589	4.8506	4.5498	4.8042	2.9364	3.3229	2.2152	2.9265	3.1611	1.1000	1.7808		1.7837	2.2098	3.1014	2.5392
H15	4.2261	4.9398	4.8069	4.3218	4.9261	5.5764	3.5906	4.2805	3.1598	2.8602	2.5671	1.1009	1.7840	1.7837		2.2004	2.5464	3.1049
C16	2.5655	3.5289	2.8061	2.8106	4.2319	4.9482	2.5926	2.8546	2.7616	1.5705	2.1830	1.5563	2.1941	2.2098	2.2004		1.1040	1.1042
H17	2.6769	3.7138	2.9706	2.4693	4.9914	5.8626	3.5264	3.7931	3.8044	2.1824	2.5593	2.1767	2.4856	3.1014	2.5464	1.1040		1.7760
H18	2.8650	3.8539	2.6650	3.2566	4.5386	5.0587	2.7831	2.5990	3.0079	2.1965	3.0909	2.1887	2.5332	2.5392	3.1049	1.1042	1.7760

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	110.969	C1	C10	H11	108.178
C1	C10	C16	109.968	H2	C1	H3	108.313
H2	C1	H4	108.602	H2	C1	C10	110.484
H3	C1	H4	108.397	H3	C1	C10	110.526
H4	C1	C10	110.449	S5	C7	H8	110.665
S5	C7	H9	109.911	S5	C7	C10	110.939
H6	S5	C7	93.752	C7	C10	H11	108.180
C7	C10	C16	111.444	H8	C7	H9	107.322
H8	C7	C10	108.838	H9	C7	C10	109.078
C10	C16	C12	114.098	C10	C16	H17	108.107
C10	C16	H18	109.168	H11	C10	C16	107.980
C12	C16	H17	108.616	C12	C16	H18	109.530
H13	C12	H14	108.012	H13	C12	H15	108.240
H13	C12	C16	110.140	H14	C12	H15	108.276
H14	C12	C16	111.430	H15	C12	C16	110.640
H17	C16	H18	107.079

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.221
2	H	0.076
3	H	0.070
4	H	0.071
5	S	0.087
6	H	-0.027
7	C	-0.214
8	H	0.067
9	H	0.069
10	C	-0.045
11	H	0.067
12	C	-0.219
13	H	0.073
14	H	0.070
15	H	0.071
16	C	-0.129
17	H	0.069
18	H	0.066

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

	x	y	z	Total
	0.521	-0.441	0.604	0.911
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.166	1.458	-1.369
y	1.458	-42.984	-0.900
z	-1.369	-0.900	-43.219

Traceless
	x	y	z
x	-1.065	1.458	-1.369
y	1.458	0.709	-0.900
z	-1.369	-0.900	0.356

Polar
3z²-r²	0.711
x²-y²	-1.183
xy	1.458
xz	-1.369
yz	-0.900

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

	x	y	z
x	6.452	0.361	0.044
y	0.361	4.907	-0.427
z	0.044	-0.427	4.336

<r²> (average value of r²) Å²

<r²>	291.364
(<r²>)^1/2	17.069

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

using model chemistry: B3LYP/STO-3G

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/STO-3G

States and conformations

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