CCCBDB calculation results Page

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

Energy calculated at LSDA/STO-3G

	hartrees
Energy at 0K	-587.022838
Energy at 298.15K	-587.035289
Nuclear repulsion energy	305.952188

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 LSDA/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3469	3106	0.26
2	A	3466	3104	0.24
3	A	3464	3102	0.75
4	A	3457	3096	0.58
5	A	3423	3065	0.78
6	A	3391	3037	4.16
7	A	3343	2994	1.51
8	A	3318	2972	2.07
9	A	3295	2950	1.06
10	A	3290	2946	1.91
11	A	3282	2939	3.79
12	A	2941	2634	19.60
13	A	1657	1484	6.25
14	A	1650	1478	1.55
15	A	1647	1475	8.19
16	A	1635	1464	8.64
17	A	1630	1460	4.48
18	A	1626	1456	0.99
19	A	1533	1373	4.13
20	A	1518	1360	10.21
21	A	1489	1333	0.97
22	A	1474	1320	1.97
23	A	1409	1262	0.75
24	A	1385	1240	4.68
25	A	1352	1210	4.72
26	A	1311	1174	2.81
27	A	1267	1134	1.84
28	A	1236	1107	3.99
29	A	1162	1041	1.00
30	A	1132	1014	0.20
31	A	1098	983	7.04
32	A	1056	945	12.37
33	A	1032	924	3.26
34	A	991	888	5.22
35	A	942	843	2.16
36	A	898	804	1.73
37	A	867	777	1.98
38	A	802	718	7.54
39	A	467	419	0.35
40	A	410	367	0.59
41	A	380	340	0.54
42	A	241	216	0.54
43	A	236	211	1.00
44	A	216	193	1.43
45	A	188	168	1.74
46	A	157	141	11.58
47	A	104	93	0.04
48	A	79	71	3.07

Unscaled Zero Point Vibrational Energy (zpe) 38206.3 cm^-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 34213.7 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 LSDA/STO-3G

A	B	C
0.15056	0.05048	0.04057

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

Geometric Data calculated at LSDA/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.047	1.884	0.014
H2	-1.114	1.972	-0.244
H3	0.074	2.134	1.079
H4	0.531	2.604	-0.583
S5	-2.185	-0.415	-0.178
H6	-2.681	-1.383	0.647
C7	-0.491	-0.569	0.465
H8	-0.459	-0.367	1.552
H9	-0.100	-1.590	0.303
C10	0.432	0.444	-0.251
H11	0.381	0.249	-1.340
C12	2.515	-1.072	-0.210
H13	3.569	-1.130	0.101
H14	1.974	-1.909	0.255
H15	2.468	-1.197	-1.302
C16	1.903	0.275	0.202
H17	2.496	1.095	-0.239
H18	1.953	0.390	1.300

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.1014	1.1006	1.0999	3.1458	4.2434	2.5328	2.7572	3.4862	1.5406	2.1658	3.9181	4.7081	4.3046	4.1897	2.5350	2.6749	2.8083
H2	1.1014		1.7856	1.7951	2.6176	3.8082	2.7104	3.0211	3.7438	2.1743	2.5314	4.7370	5.6279	4.9849	4.8989	3.4904	3.7155	3.7810
H3	1.1006	1.7856		1.7868	3.6309	4.4877	2.8283	2.6004	3.8074	2.1800	3.0820	4.2303	4.8808	4.5422	4.7433	2.7509	2.9467	2.5732
H4	1.0999	1.7951	1.7868		4.0820	5.2654	3.4942	3.7904	4.3329	2.1878	2.4788	4.1938	4.8618	4.8118	4.3267	2.8146	2.5013	3.2356
S5	3.1458	2.6176	3.6309	4.0820		1.3644	1.8187	2.4445	2.4415	2.7563	2.8945	4.7461	5.8053	4.4404	4.8509	4.1638	4.9198	4.4677
H6	4.2434	3.8082	4.4877	5.2654	1.3644		2.3432	2.6049	2.6117	3.7194	3.9978	5.2749	6.2784	4.7002	5.5085	4.8945	5.8073	5.0039
C7	2.5328	2.7104	2.8283	3.4942	1.8187	2.3432		1.1062	1.1053	1.5460	2.1643	3.1215	4.1146	2.8134	3.5034	2.5519	3.4910	2.7549
H8	2.7572	3.0211	2.6004	3.7904	2.4445	2.6049	1.1062		1.7838	2.1686	3.0734	3.5276	4.3486	3.1585	4.1717	2.7951	3.7522	2.5407
H9	3.4862	3.7438	3.8074	4.3329	2.4415	2.6117	1.1053	1.7838		2.1742	2.5122	2.7146	3.7031	2.0985	3.0540	2.7387	3.7741	3.0210
C10	1.5406	2.1743	2.1800	2.1878	2.7563	3.7194	1.5460	2.1686	2.1742		1.1073	2.5762	3.5268	2.8582	2.8184	1.5481	2.1642	2.1726
H11	2.1658	2.5314	3.0820	2.4788	2.8945	3.9978	2.1643	3.0734	2.5122	1.1073		2.7520	3.7599	3.1203	2.5392	2.1668	2.5304	3.0753
C12	3.9181	4.7370	4.2303	4.1938	4.7461	5.2749	3.1215	3.5276	2.7146	2.5762	2.7520		1.1004	1.1002	1.1006	1.5360	2.1675	2.1751
H13	4.7081	5.6279	4.8808	4.8618	5.8053	6.2784	4.1146	4.3486	3.7031	3.5268	3.7599	1.1004		1.7822	1.7848	2.1817	2.4933	2.5213
H14	4.3046	4.9849	4.5422	4.8118	4.4404	4.7002	2.8134	3.1585	2.0985	2.8582	3.1203	1.1002	1.7822		1.7826	2.1862	3.0893	2.5251
H15	4.1897	4.8989	4.7433	4.3267	4.8509	5.5085	3.5034	4.1717	3.0540	2.8184	2.5392	1.1006	1.7848	1.7826		2.1800	2.5274	3.0911
C16	2.5350	3.4904	2.7509	2.8146	4.1638	4.8945	2.5519	2.7951	2.7387	1.5481	2.1668	1.5360	2.1817	2.1862	2.1800		1.1041	1.1044
H17	2.6749	3.7155	2.9467	2.5013	4.9198	5.8073	3.4910	3.7522	3.7741	2.1642	2.5304	2.1675	2.4933	3.0893	2.5274	1.1041		1.7775
H18	2.8083	3.7810	2.5732	3.2356	4.4677	5.0039	2.7549	2.5407	3.0210	2.1726	3.0753	2.1751	2.5213	2.5251	3.0911	1.1044	1.7775

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	110.282	C1	C10	H11	108.646
C1	C10	C16	110.315	H2	C1	H3	108.370
H2	C1	H4	109.270	H2	C1	C10	109.642
H3	C1	H4	108.580	H3	C1	C10	110.140
H4	C1	C10	110.791	S5	C7	H8	111.033
S5	C7	H9	110.854	S5	C7	C10	109.737
H6	S5	C7	93.709	C7	C10	H11	108.170
C7	C10	C16	111.123	H8	C7	H9	107.538
H8	C7	C10	108.565	H9	C7	C10	109.045
C10	C16	C12	113.293	C10	C16	H17	108.207
C10	C16	H18	108.833	H11	C10	C16	108.220
C12	C16	H17	109.270	C12	C16	H18	109.849
H13	C12	H14	108.169	H13	C12	H15	108.366
H13	C12	C16	110.603	H14	C12	H15	108.184
H14	C12	C16	110.973	H15	C12	C16	110.453
H17	C16	H18	107.196

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.278
2	H	0.096
3	H	0.089
4	H	0.090
5	S	0.052
6	H	0.004
7	C	-0.250
8	H	0.088
9	H	0.090
10	C	-0.072
11	H	0.089
12	C	-0.277
13	H	0.093
14	H	0.089
15	H	0.091
16	C	-0.170
17	H	0.090
18	H	0.087

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

	x	y	z	Total
	0.550	-0.559	0.706	1.055
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.395	1.683	-1.602
y	1.683	-42.148	-1.015
z	-1.602	-1.015	-42.420

Traceless
	x	y	z
x	-1.111	1.683	-1.602
y	1.683	0.759	-1.015
z	-1.602	-1.015	0.352

Polar
3z²-r²	0.703
x²-y²	-1.247
xy	1.683
xz	-1.602
yz	-1.015

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

	x	y	z
x	6.174	0.354	0.007
y	0.354	4.714	-0.428
z	0.007	-0.428	4.185

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/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: LSDA/STO-3G

States and conformations

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