CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-595.851275
Energy at 298.15K	-595.864166
Nuclear repulsion energy	315.229592

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3016	23.44
2	A	3145	3014	28.89
3	A	3142	3012	21.56
4	A	3132	3002	29.04
5	A	3128	2998	51.48
6	A	3123	2993	1.05
7	A	3062	2935	29.77
8	A	3056	2928	19.31
9	A	3051	2924	22.01
10	A	3048	2921	16.91
11	A	3035	2909	3.64
12	A	2710	2597	18.15
13	A	1527	1464	3.22
14	A	1513	1450	3.97
15	A	1508	1445	21.39
16	A	1499	1437	2.20
17	A	1496	1434	3.94
18	A	1491	1429	0.80
19	A	1430	1370	6.37
20	A	1419	1360	9.59
21	A	1410	1351	3.57
22	A	1387	1329	0.90
23	A	1351	1295	0.46
24	A	1323	1268	3.76
25	A	1256	1204	29.25
26	A	1204	1154	2.92
27	A	1181	1132	8.17
28	A	1160	1112	0.76
29	A	1094	1049	1.40
30	A	1045	1002	11.39
31	A	988	947	3.55
32	A	972	932	0.65
33	A	933	894	0.89
34	A	932	893	2.63
35	A	900	863	4.07
36	A	796	763	3.06
37	A	694	665	2.63
38	A	477	457	0.51
39	A	405	389	0.57
40	A	373	358	0.16
41	A	365	350	0.35
42	A	333	319	1.43
43	A	252	242	1.07
44	A	239	229	2.69
45	A	228	219	0.12
46	A	200	191	2.90
47	A	174	166	15.72
48	A	61	58	1.95

Unscaled Zero Point Vibrational Energy (zpe) 35196.7 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 33732.5 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 B3PW91/6-31G**

A	B	C
0.12260	0.07059	0.04787

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.178	-1.650	0.119
H2	-2.072	-2.056	-0.364
H3	-0.337	-2.300	-0.138
H4	-1.327	-1.715	1.204
C5	0.548	1.872	-0.034
H6	-0.271	2.513	0.305
H7	1.466	2.252	0.425
H8	0.647	1.976	-1.119
S9	1.767	-0.622	-0.103
H10	2.695	0.194	0.428
C11	0.301	0.416	0.351
H12	0.180	0.341	1.440
C13	-0.949	-0.198	-0.313
H14	-0.780	-0.183	-1.399
C15	-2.202	0.632	-0.013
H16	-2.364	0.724	1.068
H17	-2.151	1.640	-0.434
H18	-3.086	0.146	-0.437

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0948	1.0933	1.0966	3.9253	4.2646	4.7235	4.2447	3.1269	4.3012	2.5519	2.7484	1.5322	2.1491	2.5055	2.8192	3.4753	2.6790
H2	1.0948		1.7673	1.7694	4.7334	4.9564	5.6306	4.9221	4.1067	5.3315	3.5013	3.7517	2.1719	2.5006	2.7146	3.1414	3.6974	2.4253
H3	1.0933	1.7673		1.7671	4.2655	4.8332	4.9279	4.4963	2.6907	3.9667	2.8325	3.1193	2.1957	2.5038	3.4775	3.8356	4.3473	3.6918
H4	1.0966	1.7694	1.7671		4.2319	4.4485	4.9132	4.7870	3.5314	4.5192	2.8137	2.5597	2.1775	3.0696	2.7846	2.6539	3.8227	3.0410
C5	3.9253	4.7334	4.2655	4.2319		1.0947	1.0944	1.0948	2.7766	2.7634	1.5256	2.1564	2.5697	2.8016	3.0166	3.3189	2.7385	4.0434
H6	4.2646	4.9564	4.8332	4.4485	1.0947		1.7611	1.7779	3.7616	3.7672	2.1736	2.4912	2.8618	3.2297	2.7134	2.8565	2.2003	3.7515
H7	4.7235	5.6306	4.9279	4.9132	1.0944	1.7611		1.7697	2.9377	2.3967	2.1753	2.5169	3.5184	3.7815	4.0334	4.1737	3.7677	5.0892
H8	4.2447	4.9221	4.4963	4.7870	1.0948	1.7779	1.7697		3.0069	3.1253	2.1717	3.0726	2.8153	2.6031	3.3386	3.9269	2.8999	4.2131
S9	3.1269	4.1067	2.6907	3.5314	2.7766	3.7616	2.9377	3.0069		1.3457	1.8529	2.4135	2.7564	2.8912	4.1634	4.5002	4.5360	4.9247
H10	4.3012	5.3315	3.9667	4.5192	2.7634	3.7672	2.3967	3.1253	1.3457		2.4057	2.7148	3.7393	3.9444	4.9365	5.1275	5.1302	5.8459
C11	2.5519	3.5013	2.8325	2.8137	1.5256	2.1736	2.1753	2.1717	1.8529	2.4057		1.0977	1.5429	2.1429	2.5386	2.7774	2.8506	3.4881
H12	2.7484	3.7517	3.1193	2.5597	2.1564	2.4912	2.5169	3.0726	2.4135	2.7148	1.0977		2.1533	3.0426	2.8052	2.6000	3.2608	3.7720
C13	1.5322	2.1719	2.1957	2.1775	2.5697	2.8618	3.5184	2.8153	2.7564	3.7393	1.5429	2.1533		1.0999	1.5333	2.1824	2.1997	2.1685
H14	2.1491	2.5006	2.5038	3.0696	2.8016	3.2297	3.7815	2.6031	2.8912	3.9444	2.1429	3.0426	1.0999		2.1474	3.0699	2.4767	2.5208
C15	2.5055	2.7146	3.4775	2.7846	3.0166	2.7134	4.0334	3.3386	4.1634	4.9365	2.5386	2.8052	1.5333	2.1474		1.0969	1.0931	1.0947
H16	2.8192	3.1414	3.8356	2.6539	3.3189	2.8565	4.1737	3.9269	4.5002	5.1275	2.7774	2.6000	2.1824	3.0699	1.0969		1.7724	1.7665
H17	3.4753	3.6974	4.3473	3.8227	2.7385	2.2003	3.7677	2.8999	4.5360	5.1302	2.8506	3.2608	2.1997	2.4767	1.0931	1.7724		1.7624
H18	2.6790	2.4253	3.6918	3.0410	4.0434	3.7515	5.0892	4.2131	4.9247	5.8459	3.4881	3.7720	2.1685	2.5208	1.0947	1.7665	1.7624

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	112.170	C1	C13	H14	108.352
C1	C13	C15	109.636	H2	C1	H3	107.740
H2	C1	H4	107.694	H2	C1	C13	110.430
H3	C1	H4	107.594	H3	C1	C13	112.428
H4	C1	C13	110.770	C5	C11	S9	110.159
C5	C11	H12	109.490	C5	C11	C13	113.738
H6	C5	H7	107.130	H6	C5	H8	108.593
H6	C5	C11	111.029	H7	C5	H8	107.882
H7	C5	C11	111.188	H8	C5	C11	110.872
S9	C11	H12	106.956	S9	C11	C13	108.180
H10	S9	C11	96.253	C11	C13	H14	107.166
C11	C13	C15	111.221	H12	C11	C13	108.075
C13	C15	H16	111.058	C13	C15	H17	112.680
C13	C15	H18	110.087	H14	C13	C15	108.145
H16	C15	H17	108.052	H16	C15	H18	107.424
H17	C15	H18	107.326

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.384
2	H	0.126
3	H	0.151
4	H	0.127
5	C	-0.380
6	H	0.136
7	H	0.128
8	H	0.148
9	S	-0.060
10	H	0.063
11	C	-0.245
12	H	0.154
13	C	-0.107
14	H	0.136
15	C	-0.383
16	H	0.127
17	H	0.131
18	H	0.132

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

	x	y	z	Total
	-0.947	1.429	0.625	1.825
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.188	2.774	1.748
y	2.774	-47.607	0.683
z	1.748	0.683	-47.641

Traceless
	x	y	z
x	1.436	2.774	1.748
y	2.774	-0.692	0.683
z	1.748	0.683	-0.743

Polar
3z²-r²	-1.487
x²-y²	1.419
xy	2.774
xz	1.748
yz	0.683

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>	249.868
(<r²>)^1/2	15.807

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

using model chemistry: B3PW91/6-31G**

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 (2-Butanethiol, 3-methyl-)

using model chemistry: B3PW91/6-31G**

States and conformations

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