CCCBDB calculation results Page

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

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-593.946451
Energy at 298.15K	-593.959783
HF Energy	-593.946451
Nuclear repulsion energy	316.120968

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 HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3244	2935	29.81
2	A	3242	2932	46.23
3	A	3232	2924	49.27
4	A	3225	2917	42.96
5	A	3217	2910	80.84
6	A	3205	2899	1.44
7	A	3185	2882	17.85
8	A	3167	2865	21.92
9	A	3158	2857	39.35
10	A	3152	2851	16.60
11	A	3144	2844	3.70
12	A	2857	2584	5.05
13	A	1639	1482	2.38
14	A	1622	1468	8.33
15	A	1622	1467	12.32
16	A	1611	1457	2.32
17	A	1609	1456	2.96
18	A	1603	1450	1.17
19	A	1550	1402	4.54
20	A	1539	1393	5.32
21	A	1530	1384	2.37
22	A	1510	1366	1.24
23	A	1470	1330	0.48
24	A	1438	1301	4.04
25	A	1366	1236	31.29
26	A	1294	1170	2.39
27	A	1278	1156	8.40
28	A	1236	1118	0.90
29	A	1167	1056	2.94
30	A	1117	1011	7.74
31	A	1064	962	1.19
32	A	1038	939	0.10
33	A	1005	909	0.50
34	A	982	888	1.93
35	A	968	875	2.80
36	A	843	762	3.09
37	A	737	666	4.13
38	A	508	459	0.47
39	A	434	393	0.52
40	A	400	361	0.12
41	A	385	349	0.15
42	A	357	323	1.19
43	A	275	248	1.03
44	A	254	230	3.07
45	A	245	222	0.32
46	A	210	190	1.10
47	A	185	168	13.39
48	A	62	56	1.81

Unscaled Zero Point Vibrational Energy (zpe) 37090.0 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 33551.6 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 HF/daug-cc-pVTZ

A	B	C
0.12356	0.07045	0.04796

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.209	-1.640	0.141
H2	-2.104	-2.022	-0.336
H3	-0.394	-2.306	-0.106
H4	-1.361	-1.685	1.215
C5	0.558	1.862	-0.013
H6	-0.229	2.497	0.371
H7	1.491	2.210	0.412
H8	0.613	1.989	-1.088
S9	1.767	-0.623	-0.116
H10	2.705	0.132	0.446
C11	0.309	0.401	0.351
H12	0.200	0.318	1.426
C13	-0.947	-0.200	-0.310
H14	-0.778	-0.206	-1.384
C15	-2.190	0.652	-0.035
H16	-2.354	0.772	1.032
H17	-2.123	1.637	-0.477
H18	-3.067	0.170	-0.449

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0835	1.0807	1.0856	3.9249	4.2572	4.7100	4.2421	3.1556	4.3067	2.5521	2.7330	1.5311	2.1367	2.4992	2.8144	3.4569	2.6596
H2	1.0835		1.7479	1.7520	4.7196	4.9432	5.6030	4.9028	4.1220	5.3266	3.4880	3.7265	2.1586	2.4812	2.6928	3.1210	3.6617	2.3970
H3	1.0807	1.7479		1.7501	4.2757	4.8290	4.9210	4.5192	2.7395	3.9813	2.8338	3.0956	2.1864	2.4877	3.4610	3.8218	4.3205	3.6589
H4	1.0856	1.7520	1.7501		4.2151	4.4135	4.8936	4.7637	3.5613	4.5187	2.8078	2.5479	2.1683	3.0462	2.7770	2.6563	3.8046	3.0197
C5	3.9249	4.7196	4.2757	4.2151		1.0824	1.0824	1.0834	2.7646	2.7942	1.5258	2.1404	2.5699	2.8175	3.0026	3.2803	2.7303	4.0243
H6	4.2572	4.9432	4.8290	4.4135	1.0824		1.7441	1.7592	3.7356	3.7690	2.1640	2.4586	2.8727	3.2688	2.7223	2.8153	2.2459	3.7602
H7	4.7100	5.6030	4.9210	4.8936	1.0824	1.7441		1.7515	2.8951	2.4070	2.1618	2.5049	3.5033	3.7695	4.0216	4.1514	3.7651	5.0672
H8	4.2421	4.9028	4.5192	4.7637	1.0834	1.7592	1.7515		3.0160	3.1897	2.1645	3.0463	2.7981	2.6153	3.2789	3.8440	2.8252	4.1545
S9	3.1556	4.1220	2.7395	3.5613	2.7646	3.7356	2.8951	3.0160		1.3283	1.8420	2.3914	2.7536	2.8734	4.1582	4.4996	4.5129	4.9099
H10	4.3067	5.3266	3.9813	4.5187	2.7942	3.7690	2.4070	3.1897	1.3283		2.4124	2.6958	3.7437	3.9482	4.9455	5.1324	5.1399	5.8405
C11	2.5521	3.4880	2.8338	2.8078	1.5258	2.1640	2.1618	2.1645	1.8420	2.4124		1.0829	1.5416	2.1357	2.5411	2.7734	2.8508	3.4772
H12	2.7330	3.7265	3.0956	2.5479	2.1404	2.4586	2.5049	3.0463	2.3914	2.6958	1.0829		2.1443	3.0207	2.8208	2.6238	3.2795	3.7695
C13	1.5311	2.1586	2.1864	2.1683	2.5699	2.8727	3.5033	2.7981	2.7536	3.7437	1.5416	2.1443		1.0868	1.5322	2.1740	2.1872	2.1565
H14	2.1367	2.4812	2.4877	3.0462	2.8175	3.2688	3.7695	2.6153	2.8734	3.9482	2.1357	3.0207	1.0868		2.1332	3.0457	2.4550	2.5012
C15	2.4992	2.6928	3.4610	2.7770	3.0026	2.7223	4.0216	3.2789	4.1582	4.9455	2.5411	2.8208	1.5322	2.1332		1.0858	1.0811	1.0832
H16	2.8144	3.1210	3.8218	2.6563	3.2803	2.8153	4.1514	3.8440	4.4996	5.1324	2.7734	2.6238	2.1740	3.0457	1.0858		1.7543	1.7502
H17	3.4569	3.6617	4.3205	3.8046	2.7303	2.2459	3.7651	2.8252	4.5129	5.1399	2.8508	3.2795	2.1872	2.4550	1.0811	1.7543		1.7446
H18	2.6596	2.3970	3.6589	3.0197	4.0243	3.7602	5.0672	4.1545	4.9099	5.8405	3.4772	3.7695	2.1565	2.5012	1.0832	1.7502	1.7446

picture of 2-Butanethiol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C13	C11	112.309	C1	C13	H14	108.209
C1	C13	C15	109.343	H2	C1	H3	107.731
H2	C1	H4	107.747	H2	C1	C13	110.118
H3	C1	H4	107.775	H3	C1	C13	112.533
H4	C1	C13	110.761	C5	C11	S9	109.992
C5	C11	H12	109.082	C5	C11	C13	113.813
H6	C5	H7	107.355	H6	C5	H8	108.632
H6	C5	C11	110.986	H7	C5	H8	107.947
H7	C5	C11	110.817	H8	C5	C11	110.971
S9	C11	H12	106.795	S9	C11	C13	108.611
H10	S9	C11	97.779	C11	C13	H14	107.421
C11	C13	C15	111.519	H12	C11	C13	108.300
C13	C15	H16	111.129	C13	C15	H17	112.497
C13	C15	H18	109.897	H14	C13	C15	107.871
H16	C15	H17	108.105	H16	C15	H18	107.588
H17	C15	H18	107.432

Electronic energy levels

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

Number	Element	Mulliken
1	C	-1.676
2	H	0.257
3	H	0.398
4	H	0.476
5	C	-1.568
6	H	0.291
7	H	0.246
8	H	0.499
9	S	-0.834
10	H	0.039
11	C	0.957
12	H	0.330
13	C	0.713
14	H	0.386
15	C	-1.579
16	H	0.428
17	H	0.334
18	H	0.300

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

	x	y	z	Total
	-1.033	1.366	0.635	1.827
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.859	2.643	1.902
y	2.643	-49.014	0.799
z	1.902	0.799	-48.452

Traceless
	x	y	z
x	0.874	2.643	1.902
y	2.643	-0.858	0.799
z	1.902	0.799	-0.016

Polar
3z²-r²	-0.032
x²-y²	1.155
xy	2.643
xz	1.902
yz	0.799

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

	x	y	z
x	13.370	-0.345	-0.066
y	-0.345	12.111	-0.005
z	-0.066	-0.005	10.122

<r²> (average value of r²) Å²

<r²>	250.145
(<r²>)^1/2	15.816

All results from a given calculation for C₅H₁₂S (2-Butanethiol, 3-methyl-)

using model chemistry: HF/daug-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 (2-Butanethiol, 3-methyl-)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₂S (2-Butanethiol, 3-methyl-)