CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31+G**

	hartrees
Energy at 0K	-593.831032
Energy at 298.15K	-593.843898
Nuclear repulsion energy	318.130980

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3075	3029	18.39
2	A	3066	3020	25.73
3	A	3064	3018	9.33
4	A	3060	3014	15.43
5	A	3053	3007	26.69
6	A	3050	3005	8.24
7	A	2974	2929	16.91
8	A	2972	2927	32.08
9	A	2968	2923	20.89
10	A	2962	2918	12.75
11	A	2942	2898	2.16
12	A	2627	2588	10.70
13	A	1450	1428	6.22
14	A	1438	1417	8.77
15	A	1429	1407	38.45
16	A	1420	1399	3.31
17	A	1416	1394	7.74
18	A	1410	1389	2.07
19	A	1356	1336	18.45
20	A	1347	1326	21.92
21	A	1341	1321	11.73
22	A	1324	1304	2.50
23	A	1288	1268	1.91
24	A	1258	1239	2.24
25	A	1198	1180	21.49
26	A	1172	1155	3.34
27	A	1148	1130	2.51
28	A	1130	1113	3.21
29	A	1087	1071	1.81
30	A	1010	995	13.84
31	A	947	933	5.47
32	A	939	925	1.25
33	A	926	912	2.06
34	A	894	880	1.87
35	A	872	859	5.17
36	A	793	781	3.73
37	A	692	682	1.66
38	A	475	468	0.44
39	A	397	391	0.88
40	A	370	365	0.30
41	A	362	356	0.22
42	A	332	327	1.04
43	A	250	246	1.18
44	A	243	240	2.29
45	A	233	230	0.03
46	A	204	201	13.14
47	A	194	191	5.75
48	A	78	77	1.01

Unscaled Zero Point Vibrational Energy (zpe) 34116.3 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 33604.5 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 LSDA/6-31+G**

A	B	C
0.12463	0.07283	0.04916

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

Geometric Data calculated at LSDA/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.117	-1.642	0.084
H2	-2.008	-2.076	-0.400
H3	-0.247	-2.264	-0.187
H4	-1.256	-1.724	1.179
C5	0.529	1.857	-0.058
H6	-0.318	2.501	0.237
H7	1.434	2.270	0.419
H8	0.660	1.930	-1.153
S9	1.738	-0.615	-0.075
H10	2.669	0.305	0.291
C11	0.288	0.425	0.349
H12	0.142	0.364	1.447
C13	-0.936	-0.191	-0.316
H14	-0.763	-0.144	-1.413
C15	-2.188	0.598	0.016
H16	-2.340	0.641	1.112
H17	-2.155	1.633	-0.363
H18	-3.077	0.113	-0.421

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.1033	1.1040	1.1065	3.8697	4.2221	4.6824	4.1766	3.0384	4.2621	2.5134	2.7323	1.5153	2.1472	2.4834	2.7856	3.4640	2.6778
H2	1.1033		1.7844	1.7842	4.6934	4.9210	5.6048	4.8717	4.0343	5.2935	3.4772	3.7403	2.1699	2.5122	2.7125	3.1265	3.7121	2.4354
H3	1.1040	1.7844		1.7822	4.1953	4.7843	4.8733	4.3976	2.5825	3.9147	2.7936	3.1190	2.1877	2.5024	3.4639	3.8086	4.3422	3.7025
H4	1.1065	1.7842	1.7822		4.1885	4.4296	4.8753	4.7391	3.4299	4.5063	2.7734	2.5269	2.1649	3.0753	2.7594	2.6025	3.8021	3.0412
C5	3.8697	4.6934	4.1953	4.1885		1.1043	1.1034	1.1049	2.7519	2.6662	1.5082	2.1557	2.5322	2.7401	2.9953	3.3292	2.7106	4.0222
H6	4.2221	4.9210	4.7843	4.4296	1.1043		1.7767	1.7927	3.7462	3.7076	2.1654	2.4988	2.8177	3.1488	2.6769	2.8841	2.1185	3.7080
H7	4.6824	5.6048	4.8733	4.8753	1.1034	1.7767		1.7854	2.9428	2.3243	2.1732	2.5222	3.4958	3.7430	4.0094	4.1693	3.7282	5.0704
H8	4.1766	4.8717	4.3976	4.7391	1.1049	1.7927	1.7854		2.9666	2.9600	2.1583	3.0793	2.7834	2.5280	3.3536	3.9737	2.9382	4.2187
S9	3.0384	4.0343	2.5825	3.4299	2.7519	3.7462	2.9428	2.9666		1.3588	1.8343	2.4133	2.7183	2.8750	4.1096	4.4291	4.5042	4.8813
H10	4.2621	5.2935	3.9147	4.5063	2.6662	3.7076	2.3243	2.9600	1.3588		2.3846	2.7798	3.6893	3.8573	4.8728	5.0870	5.0454	5.7923
C11	2.5134	3.4772	2.7936	2.7734	1.5082	2.1654	2.1732	2.1583	1.8343	2.3846		1.1097	1.5237	2.1288	2.5037	2.7450	2.8163	3.4655
H12	2.7323	3.7403	3.1190	2.5269	2.1557	2.4988	2.5222	3.0793	2.4133	2.7798	1.1097		2.1403	3.0424	2.7438	2.5199	3.1876	3.7297
C13	1.5153	2.1699	2.1877	2.1649	2.5322	2.8177	3.4958	2.7834	2.7183	3.6893	1.5237	2.1403		1.1112	1.5165	2.1684	2.1943	2.1642
H14	2.1472	2.5122	2.5024	3.0753	2.7401	3.1488	3.7430	2.5280	2.8750	3.8573	2.1288	3.0424	1.1112		2.1498	3.0782	2.4890	2.5302
C15	2.4834	2.7125	3.4639	2.7594	2.9953	2.6769	4.0094	3.3536	4.1096	4.8728	2.5037	2.7438	1.5165	2.1498		1.1068	1.1024	1.1034
H16	2.7856	3.1265	3.8086	2.6025	3.3292	2.8841	4.1693	3.9737	4.4291	5.0870	2.7450	2.5199	2.1684	3.0782	1.1068		1.7871	1.7803
H17	3.4640	3.7121	4.3422	3.8021	2.7106	2.1185	3.7282	2.9382	4.5042	5.0454	2.8163	3.1876	2.1943	2.4890	1.1024	1.7871		1.7790
H18	2.6778	2.4354	3.7025	3.0412	4.0222	3.7080	5.0704	4.2187	4.8813	5.7923	3.4655	3.7297	2.1642	2.5302	1.1034	1.7803	1.7790

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	111.589	C1	C13	H14	108.700
C1	C13	C15	109.994	H2	C1	H3	107.883
H2	C1	H4	107.689	H2	C1	C13	110.934
H3	C1	H4	107.466	H3	C1	C13	112.330
H4	C1	C13	110.353	C5	C11	S9	110.453
C5	C11	H12	109.927	C5	C11	C13	113.268
H6	C5	H7	107.181	H6	C5	H8	108.482
H6	C5	C11	111.019	H7	C5	H8	107.904
H7	C5	C11	111.697	H8	C5	C11	110.416
S9	C11	H12	107.559	S9	C11	C13	107.733
H10	S9	C11	95.473	C11	C13	H14	106.744
C11	C13	C15	110.879	H12	C11	C13	107.695
C13	C15	H16	110.532	C13	C15	H17	112.880
C13	C15	H18	110.405	H14	C13	C15	108.822
H16	C15	H17	107.978	H16	C15	H18	107.320
H17	C15	H18	107.513

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.606
2	H	0.182
3	H	0.190
4	H	0.191
5	C	-0.733
6	H	0.183
7	H	0.185
8	H	0.213
9	S	-0.045
10	H	0.084
11	C	-0.178
12	H	0.219
13	C	0.015
14	H	0.193
15	C	-0.651
16	H	0.192
17	H	0.177
18	H	0.187

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

	x	y	z	Total
	-0.925	1.440	0.464	1.773
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.480	3.022	1.319
y	3.022	-48.728	0.744
z	1.319	0.744	-49.521

Traceless
	x	y	z
x	1.644	3.022	1.319
y	3.022	-0.227	0.744
z	1.319	0.744	-1.417

Polar
3z²-r²	-2.835
x²-y²	1.247
xy	3.022
xz	1.319
yz	0.744

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

	x	y	z
x	14.131	-0.202	-0.059
y	-0.202	12.693	-0.042
z	-0.059	-0.042	10.697

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31+G**

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: LSDA/6-31+G**

States and conformations

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