CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-595.802347
Energy at 298.15K	-595.814949
Nuclear repulsion energy	301.381056

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3050	3026	21.66
2	A	3044	3020	30.49
3	A	3034	3011	56.16
4	A	3031	3008	53.98
5	A	3027	3004	15.06
6	A	2984	2961	32.78
7	A	2978	2955	13.30
8	A	2967	2945	29.01
9	A	2965	2942	29.55
10	A	2946	2923	25.61
11	A	2938	2915	3.17
12	A	2595	2575	22.71
13	A	1487	1475	4.68
14	A	1479	1468	6.36
15	A	1478	1467	1.75
16	A	1476	1465	2.58
17	A	1462	1451	1.09
18	A	1455	1444	4.64
19	A	1392	1381	4.64
20	A	1391	1380	0.63
21	A	1354	1344	4.49
22	A	1339	1328	1.96
23	A	1301	1291	3.79
24	A	1279	1269	14.08
25	A	1244	1234	14.36
26	A	1200	1191	7.81
27	A	1144	1136	0.54
28	A	1111	1103	3.91
29	A	1053	1044	1.30
30	A	1003	996	0.90
31	A	998	990	1.60
32	A	959	952	5.94
33	A	909	902	0.68
34	A	865	858	3.28
35	A	845	839	0.62
36	A	781	775	1.40
37	A	743	738	7.67
38	A	682	677	3.16
39	A	443	440	0.17
40	A	384	381	0.07
41	A	368	365	1.25
42	A	247	245	0.01
43	A	234	232	0.68
44	A	204	203	0.22
45	A	192	191	1.58
46	A	162	161	16.20
47	A	96	96	0.14
48	A	70	70	5.56

Unscaled Zero Point Vibrational Energy (zpe) 34194.1 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 33930.8 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 BLYP/6-31G**

A	B	C
0.14501	0.04849	0.03888

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.035	1.931	-0.004
H2	-0.992	2.131	-0.344
H3	0.087	2.190	1.068
H4	0.709	2.613	-0.547
S5	-2.255	-0.408	-0.169
H6	-2.720	-1.526	0.451
C7	-0.501	-0.529	0.491
H8	-0.516	-0.314	1.572
H9	-0.168	-1.566	0.344
C10	0.445	0.457	-0.236
H11	0.380	0.245	-1.321
C12	2.541	-1.123	-0.217
H13	3.606	-1.167	0.060
H14	2.045	-1.980	0.267
H15	2.474	-1.271	-1.308
C16	1.923	0.229	0.201
H17	2.529	1.043	-0.234
H18	1.998	0.350	1.298

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.1006	1.1037	1.1019	3.2779	4.4436	2.5658	2.7972	3.5195	1.5476	2.1667	3.9559	4.7279	4.4052	4.2310	2.5500	2.6570	2.8369
H2	1.1006		1.7784	1.7794	2.8415	4.1220	2.8313	3.1427	3.8496	2.2093	2.5286	4.8050	5.6733	5.1477	4.9516	3.5233	3.6870	3.8487
H3	1.1037	1.7784		1.7814	3.7105	4.6976	2.8409	2.6241	3.8329	2.1981	3.0938	4.3177	4.9663	4.6753	4.8287	2.8222	2.9947	2.6624
H4	1.1019	1.7794	1.7814		4.2491	5.4663	3.5231	3.8151	4.3613	2.1941	2.5124	4.1739	4.8010	4.8518	4.3336	2.7780	2.4237	3.1920
S5	3.2779	2.8415	3.7105	4.2491		1.3600	1.8787	2.4630	2.4417	2.8365	2.9493	4.8494	5.9151	4.5994	4.9402	4.2426	5.0001	4.5631
H6	4.4436	4.1220	4.6976	5.4663	1.3600		2.4334	2.7541	2.5552	3.7978	3.9858	5.3186	6.3490	4.7906	5.4896	4.9698	5.8842	5.1479
C7	2.5658	2.8313	2.8409	3.5231	1.8787	2.4334		1.1021	1.0984	1.5478	2.1580	3.1787	4.1785	2.9386	3.5542	2.5556	3.4895	2.7693
H8	2.7972	3.1427	2.6241	3.8151	2.4630	2.7541	1.1021		1.7874	2.1878	3.0790	3.6325	4.4726	3.3220	4.2595	2.8493	3.7909	2.6144
H9	3.5195	3.8496	3.8329	4.3613	2.4417	2.5552	1.0984	1.7874		2.1915	2.5199	2.8012	3.8058	2.2526	3.1292	2.7586	3.7964	3.0449
C10	1.5476	2.2093	2.1981	2.1941	2.8365	3.7978	1.5478	2.1878	2.1915		1.1067	2.6244	3.5660	2.9580	2.8721	1.5577	2.1647	2.1859
H11	2.1667	2.5286	3.0938	2.5124	2.9493	3.9858	2.1580	3.0790	2.5199	1.1067		2.7854	3.7825	3.2003	2.5852	2.1670	2.5370	3.0802
C12	3.9559	4.8050	4.3177	4.1739	4.8494	5.3186	3.1787	3.6325	2.8012	2.6244	2.7854		1.1018	1.1017	1.1029	1.5440	2.1665	2.1816
H13	4.7279	5.6733	4.9663	4.8010	5.9151	6.3490	4.1785	4.4726	3.8058	3.5660	3.7825	1.1018		1.7725	1.7787	2.1913	2.4762	2.5339
H14	4.4052	5.1477	4.6753	4.8518	4.5994	4.7906	2.9386	3.3220	2.2526	2.9580	3.2003	1.1017	1.7725		1.7788	2.2129	3.1023	2.5484
H15	4.2310	4.9516	4.8287	4.3336	4.9402	5.4896	3.5542	4.2595	3.1292	2.8721	2.5852	1.1029	1.7787	1.7788		2.1978	2.5524	3.1057
C16	2.5500	3.5233	2.8222	2.7780	4.2426	4.9698	2.5556	2.8493	2.7586	1.5577	2.1670	1.5440	2.1913	2.2129	2.1978		1.1046	1.1063
H17	2.6570	3.6870	2.9947	2.4237	5.0001	5.8842	3.4895	3.7909	3.7964	2.1647	2.5370	2.1665	2.4762	3.1023	2.5524	1.1046		1.7632
H18	2.8369	3.8487	2.6624	3.1920	4.5631	5.1479	2.7693	2.6144	3.0449	2.1859	3.0802	2.1816	2.5339	2.5484	3.1057	1.1063	1.7632

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	111.973	C1	C10	H11	108.293
C1	C10	C16	110.403	H2	C1	H3	107.573
H2	C1	H4	107.782	H2	C1	C10	111.979
H3	C1	H4	107.741	H3	C1	C10	110.900
H4	C1	C10	110.690	S5	C7	H8	108.621
S5	C7	H9	107.273	S5	C7	C10	111.384
H6	S5	C7	96.093	C7	C10	H11	107.610
C7	C10	C16	110.757	H8	C7	H9	108.631
H8	C7	C10	110.162	H9	C7	C10	110.672
C10	C16	C12	115.584	C10	C16	H17	107.578
C10	C16	H18	109.097	H11	C10	C16	107.636
C12	C16	H17	108.630	C12	C16	H18	109.702
H13	C12	H14	107.104	H13	C12	H15	107.565
H13	C12	C16	110.730	H14	C12	H15	107.581
H14	C12	C16	112.456	H15	C12	C16	111.175
H17	C16	H18	105.783

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.289
2	H	0.110
3	H	0.090
4	H	0.088
5	S	-0.067
6	H	0.050
7	C	-0.287
8	H	0.115
9	H	0.119
10	C	-0.022
11	H	0.084
12	C	-0.291
13	H	0.091
14	H	0.092
15	H	0.095
16	C	-0.138
17	H	0.081
18	H	0.077

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

	x	y	z	Total
	1.469	-0.632	0.816	1.795
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.797	2.241	-1.651
y	2.241	-45.989	-1.672
z	-1.651	-1.672	-47.981

Traceless
	x	y	z
x	-2.812	2.241	-1.651
y	2.241	2.900	-1.672
z	-1.651	-1.672	-0.088

Polar
3z²-r²	-0.176
x²-y²	-3.808
xy	2.241
xz	-1.651
yz	-1.672

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	295.404
(<r²>)^1/2	17.187

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

using model chemistry: BLYP/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: BLYP/6-31G**

States and conformations

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