CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-595.903601
Energy at 298.15K	-595.916172
Nuclear repulsion energy	302.291874

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3036	3027	16.27
2	A	3022	3013	31.47
3	A	3013	3004	53.74
4	A	3009	3000	59.00
5	A	3006	2997	11.23
6	A	2973	2964	27.35
7	A	2962	2953	16.04
8	A	2956	2947	33.16
9	A	2953	2944	28.70
10	A	2936	2927	21.33
11	A	2924	2916	1.77
12	A	2593	2585	7.83
13	A	1476	1471	7.12
14	A	1469	1464	9.08
15	A	1467	1463	3.02
16	A	1466	1461	1.83
17	A	1454	1450	1.37
18	A	1445	1441	4.67
19	A	1383	1379	4.27
20	A	1381	1377	4.08
21	A	1346	1342	3.83
22	A	1329	1325	0.95
23	A	1300	1296	2.15
24	A	1273	1269	8.20
25	A	1236	1232	10.08
26	A	1196	1192	6.22
27	A	1140	1137	0.67
28	A	1106	1103	2.70
29	A	1045	1042	1.26
30	A	999	996	1.46
31	A	990	987	1.28
32	A	959	956	5.09
33	A	904	902	0.22
34	A	862	860	2.23
35	A	842	839	0.57
36	A	781	779	1.58
37	A	740	738	6.64
38	A	681	679	2.54
39	A	444	442	0.14
40	A	383	382	0.06
41	A	367	365	0.93
42	A	244	243	0.01
43	A	226	225	0.59
44	A	199	198	0.16
45	A	189	188	1.09
46	A	145	145	10.03
47	A	96	96	0.03
48	A	65	65	5.50

Unscaled Zero Point Vibrational Energy (zpe) 34004.0 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 33902.0 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/cc-pVTZ

A	B	C
0.14527	0.04878	0.03913

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.042	1.929	-0.011
H2	-0.984	2.128	-0.340
H3	0.108	2.198	1.053
H4	0.710	2.598	-0.568
S5	-2.247	-0.410	-0.175
H6	-2.718	-1.512	0.456
C7	-0.506	-0.515	0.506
H8	-0.535	-0.278	1.576
H9	-0.176	-1.549	0.383
C10	0.443	0.454	-0.229
H11	0.374	0.235	-1.307
C12	2.531	-1.125	-0.223
H13	3.591	-1.172	0.056
H14	2.034	-1.981	0.249
H15	2.468	-1.261	-1.311
C16	1.916	0.222	0.204
H17	2.521	1.035	-0.223
H18	1.991	0.333	1.297

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0960	1.0991	1.0971	3.2767	4.4360	2.5575	2.7788	3.5071	1.5436	2.1586	3.9451	4.7134	4.3950	4.2131	2.5442	2.6431	2.8380
H2	1.0960		1.7716	1.7722	2.8397	4.1102	2.8161	3.1085	3.8338	2.2019	2.5221	4.7905	5.6550	5.1315	4.9338	3.5130	3.6727	3.8410
H3	1.0991	1.7716		1.7744	3.7225	4.7023	2.8353	2.6113	3.8175	2.1904	3.0810	4.3058	4.9482	4.6707	4.8086	2.8100	2.9665	2.6614
H4	1.0971	1.7722	1.7744		4.2359	5.4490	3.5105	3.7972	4.3460	2.1868	2.4987	4.1586	4.7861	4.8356	4.3052	2.7748	2.4169	3.2015
S5	3.2767	2.8397	3.7225	4.2359		1.3549	1.8719	2.4524	2.4285	2.8252	2.9262	4.8313	5.8920	4.5790	4.9238	4.2277	4.9815	4.5476
H6	4.4360	4.1102	4.7023	5.4490	1.3549		2.4264	2.7463	2.5433	3.7848	3.9645	5.3070	6.3309	4.7790	5.4847	4.9543	5.8642	5.1272
C7	2.5575	2.8161	2.8353	3.5105	1.8719	2.4264		1.0967	1.0927	1.5430	2.1500	3.1828	4.1743	2.9437	3.5646	2.5501	3.4778	2.7538
H8	2.7788	3.1085	2.6113	3.7972	2.4524	2.7463	1.0967		1.7808	2.1802	3.0661	3.6553	4.4880	3.3561	4.2810	2.8537	3.7815	2.6145
H9	3.5071	3.8338	3.8175	4.3460	2.4285	2.5433	1.0927	1.7808		2.1843	2.5176	2.8064	3.8000	2.2552	3.1534	2.7468	3.7834	3.0127
C10	1.5436	2.2019	2.1904	2.1868	2.8252	3.7848	1.5430	2.1802	2.1843		1.1014	2.6182	3.5554	2.9476	2.8661	1.5537	2.1575	2.1780
H11	2.1586	2.5221	3.0810	2.4987	2.9262	3.9645	2.1500	3.0661	2.5176	1.1014		2.7705	3.7666	3.1751	2.5735	2.1591	2.5342	3.0668
C12	3.9451	4.7905	4.3058	4.1586	4.8313	5.3070	3.1828	3.6553	2.8064	2.6182	2.7705		1.0972	1.0968	1.0983	1.5405	2.1593	2.1746
H13	4.7134	5.6550	4.9482	4.7861	5.8920	6.3309	4.1743	4.4880	3.8000	3.5554	3.7666	1.0972		1.7654	1.7714	2.1841	2.4687	2.5235
H14	4.3950	5.1315	4.6707	4.8356	4.5790	4.7790	2.9437	3.3561	2.2552	2.9476	3.1751	1.0968	1.7654		1.7721	2.2057	3.0905	2.5407
H15	4.2131	4.9338	4.8086	4.3052	4.9238	5.4847	3.5646	4.2810	3.1534	2.8661	2.5735	1.0983	1.7714	1.7721		2.1906	2.5409	3.0939
C16	2.5442	3.5130	2.8100	2.7748	4.2277	4.9543	2.5501	2.8537	2.7468	1.5537	2.1591	1.5405	2.1841	2.2057	2.1906		1.0994	1.1012
H17	2.6431	3.6727	2.9665	2.4169	4.9815	5.8642	3.4778	3.7815	3.7834	2.1575	2.5342	2.1593	2.4687	3.0905	2.5409	1.0994		1.7559
H18	2.8380	3.8410	2.6614	3.2015	4.5476	5.1272	2.7538	2.6145	3.0127	2.1780	3.0668	2.1746	2.5235	2.5407	3.0939	1.1012	1.7559

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	111.906	C1	C10	H11	108.228
C1	C10	C16	110.449	H2	C1	H3	107.627
H2	C1	H4	107.814	H2	C1	C10	111.943
H3	C1	H4	107.786	H3	C1	C10	110.836
H4	C1	C10	110.666	S5	C7	H8	108.566
S5	C7	H9	107.050	S5	C7	C10	111.283
H6	S5	C7	96.199	C7	C10	H11	107.617
C7	C10	C16	110.868	H8	C7	H9	108.845
H8	C7	C10	110.219	H9	C7	C10	110.777
C10	C16	C12	115.594	C10	C16	H17	107.583
C10	C16	H18	109.049	H11	C10	C16	107.597
C12	C16	H17	108.605	C12	C16	H18	109.691
H13	C12	H14	107.158	H13	C12	H15	107.577
H13	C12	C16	110.672	H14	C12	H15	107.666
H14	C12	C16	112.424	H15	C12	C16	111.122
H17	C16	H18	105.860

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.278
2	H	0.098
3	H	0.076
4	H	0.081
5	S	-0.166
6	H	0.073
7	C	-0.149
8	H	0.090
9	H	0.101
10	C	0.013
11	H	0.071
12	C	-0.289
13	H	0.091
14	H	0.083
15	H	0.087
16	C	-0.128
17	H	0.077
18	H	0.068

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

	x	y	z	Total
	1.399	-0.493	0.718	1.647
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.733	1.971	-1.452
y	1.971	-47.427	-1.664
z	-1.452	-1.664	-48.763

Traceless
	x	y	z
x	-2.638	1.971	-1.452
y	1.971	2.321	-1.664
z	-1.452	-1.664	0.317

Polar
3z²-r²	0.635
x²-y²	-3.306
xy	1.971
xz	-1.452
yz	-1.664

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>	294.547
(<r²>)^1/2	17.162

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

using model chemistry: BLYP/cc-pVTZ

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/cc-pVTZ

States and conformations

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