CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-591.329194
Energy at 298.15K	-591.342264
HF Energy	-590.805327
Nuclear repulsion energy	311.357362

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3030	10.90
2	A	3173	3029	25.55
3	A	3166	3022	26.05
4	A	3152	3008	53.43
5	A	3151	3008	14.06
6	A	3144	3001	0.15
7	A	3119	2978	9.74
8	A	3085	2945	7.38
9	A	3084	2944	12.92
10	A	3078	2938	14.58
11	A	3076	2937	9.18
12	A	2464	2352	37.83
13	A	1617	1543	4.20
14	A	1604	1531	9.34
15	A	1601	1528	16.11
16	A	1592	1520	2.05
17	A	1591	1519	4.31
18	A	1586	1514	1.92
19	A	1503	1435	2.55
20	A	1495	1427	17.61
21	A	1481	1413	5.77
22	A	1433	1367	0.24
23	A	1405	1341	0.46
24	A	1385	1322	1.24
25	A	1307	1247	27.65
26	A	1243	1186	3.75
27	A	1231	1175	11.86
28	A	1169	1116	1.78
29	A	1115	1065	5.12
30	A	1072	1023	7.27
31	A	1028	982	3.23
32	A	1004	958	0.14
33	A	981	937	1.18
34	A	928	885	3.11
35	A	883	842	5.17
36	A	785	750	4.26
37	A	677	646	2.52
38	A	485	463	0.44
39	A	418	399	0.48
40	A	376	359	0.12
41	A	367	351	0.44
42	A	335	320	1.68
43	A	263	251	2.50
44	A	244	233	0.50
45	A	240	229	0.06
46	A	214	205	5.26
47	A	180	172	20.30
48	A	63	60	2.07

Unscaled Zero Point Vibrational Energy (zpe) 35882.9 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 34250.3 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 MP2/3-21G

A	B	C
0.12049	0.06827	0.04658

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

Geometric Data calculated at MP2/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.155	-1.684	0.113
H2	-2.040	-2.102	-0.378
H3	-0.288	-2.300	-0.143
H4	-1.305	-1.727	1.199
C5	0.500	1.904	-0.048
H6	-0.333	2.534	0.277
H7	1.417	2.295	0.408
H8	0.600	1.970	-1.137
S9	1.821	-0.603	-0.102
H10	2.728	0.228	0.510
C11	0.266	0.437	0.365
H12	0.143	0.355	1.451
C13	-0.958	-0.209	-0.326
H14	-0.783	-0.179	-1.411
C15	-2.248	0.592	-0.002
H16	-2.394	0.636	1.085
H17	-2.207	1.611	-0.396
H18	-3.114	0.088	-0.446

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0960	1.0934	1.0969	3.9543	4.3004	4.7465	4.2419	3.1735	4.3463	2.5657	2.7626	1.5515	2.1737	2.5273	2.8039	3.4964	2.7003
H2	1.0960		1.7787	1.7799	4.7553	4.9840	5.6484	4.9124	4.1517	5.3815	3.5105	3.7621	2.1814	2.5188	2.7280	3.1246	3.7171	2.4400
H3	1.0934	1.7787		1.7788	4.2778	4.8523	4.9315	4.4730	2.7077	3.9896	2.8387	3.1268	2.2027	2.5193	3.4957	3.8158	4.3635	3.7117
H4	1.0969	1.7799	1.7788		4.2429	4.4671	4.9207	4.7705	3.5684	4.5356	2.8021	2.5497	2.1801	3.0790	2.7763	2.6046	3.8082	3.0449
C5	3.9543	4.7553	4.2778	4.2429		1.0947	1.0959	1.0950	2.8336	2.8428	1.5414	2.1843	2.5823	2.8006	3.0459	3.3569	2.7457	4.0646
H6	4.3004	4.9840	4.8523	4.4671	1.0947		1.7712	1.7856	3.8242	3.8397	2.1824	2.5198	2.8776	3.2272	2.7419	2.9158	2.1950	3.7738
H7	4.7465	5.6484	4.9315	4.9207	1.0959	1.7712		1.7775	2.9696	2.4495	2.1852	2.5434	3.5282	3.7775	4.0620	4.2110	3.7748	5.1118
H8	4.2419	4.9124	4.4730	4.7705	1.0950	1.7856	1.7775		3.0302	3.2054	2.1718	3.0837	2.7987	2.5707	3.3614	3.9596	2.9254	4.2208
S9	3.1735	4.1517	2.7077	3.5684	2.8336	3.8242	2.9696	3.0302		1.3738	1.9282	2.4786	2.8156	2.9454	4.2420	4.5509	4.6061	4.9953
H10	4.3463	5.3815	3.9896	4.5356	2.8428	3.8397	2.4495	3.2054	1.3738		2.4752	2.7539	3.8049	4.0230	5.0157	5.1707	5.2050	5.9218
C11	2.5657	3.5105	2.8387	2.8021	1.5414	2.1824	2.1852	2.1718	1.9282	2.4752		1.0953	1.5475	2.1531	2.5455	2.7630	2.8417	3.4939
H12	2.7626	3.7621	3.1268	2.5497	2.1843	2.5198	2.5434	3.0837	2.4786	2.7539	1.0953		2.1654	3.0547	2.8077	2.5790	3.2421	3.7787
C13	1.5515	2.1814	2.2027	2.1801	2.5823	2.8776	3.5282	2.7987	2.8156	3.8049	1.5475	2.1654		1.0986	1.5529	2.1837	2.2089	2.1801
H14	2.1737	2.5188	2.5193	3.0790	2.8006	3.2272	3.7775	2.5707	2.9454	4.0230	2.1531	3.0547	1.0986		2.1737	3.0800	2.5026	2.5369
C15	2.5273	2.7280	3.4957	2.7763	3.0459	2.7419	4.0620	3.3614	4.2420	5.0157	2.5455	2.8077	1.5529	2.1737		1.0971	1.0937	1.0960
H16	2.8039	3.1246	3.8158	2.6046	3.3569	2.9158	4.2110	3.9596	4.5509	5.1707	2.7630	2.5790	2.1837	3.0800	1.0971		1.7826	1.7779
H17	3.4964	3.7171	4.3635	3.8082	2.7457	2.1950	3.7748	2.9254	4.6061	5.2050	2.8417	3.2421	2.2089	2.5026	1.0937	1.7826		1.7735
H18	2.7003	2.4400	3.7117	3.0449	4.0646	3.7738	5.1118	4.2208	4.9953	5.9218	3.4939	3.7787	2.1801	2.5369	1.0960	1.7779	1.7735

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	111.765	C1	C13	H14	109.013
C1	C13	C15	108.996	H2	C1	H3	108.669
H2	C1	H4	108.520	H2	C1	C13	109.764
H3	C1	H4	108.608	H3	C1	C13	111.604
H4	C1	C13	109.612	C5	C11	S9	109.001
C5	C11	H12	110.737	C5	C11	C13	113.436
H6	C5	H7	107.905	H6	C5	H8	109.266
H6	C5	C11	110.625	H7	C5	H8	108.444
H7	C5	C11	110.772	H8	C5	C11	109.772
S9	C11	H12	106.873	S9	C11	C13	107.705
H10	S9	C11	95.643	C11	C13	H14	107.708
C11	C13	C15	110.379	H12	C11	C13	108.838
C13	C15	H16	109.790	C13	C15	H17	111.988
C13	C15	H18	109.565	H14	C13	C15	108.924
H16	C15	H17	108.914	H16	C15	H18	108.327
H17	C15	H18	108.172

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.514	-0.511
2	H	0.181	0.132
3	H	0.211	0.155
4	H	0.178	0.116
5	C	-0.519	-0.268
6	H	0.195	0.093
7	H	0.185	0.093
8	H	0.201	0.085
9	S	0.018	-0.404
10	H	0.059	0.226
11	C	-0.413	-0.124
12	H	0.217	0.125
13	C	-0.248	0.370
14	H	0.203	0.027
15	C	-0.508	-0.474
16	H	0.179	0.128
17	H	0.186	0.115
18	H	0.188	0.116

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

	x	y	z	Total
	-1.035	1.572	0.749	2.026
CHELPG
AIM
ESP	-1.067	1.601	0.796	2.082

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.536	2.945	2.004
y	2.945	-49.815	0.586
z	2.004	0.586	-49.551

Traceless
	x	y	z
x	1.147	2.945	2.004
y	2.945	-0.772	0.586
z	2.004	0.586	-0.375

Polar
3z²-r²	-0.751
x²-y²	1.279
xy	2.945
xz	2.004
yz	0.586

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

	x	y	z
x	11.404	-0.265	0.162
y	-0.265	9.531	0.464
z	0.162	0.464	7.639

<r²> (average value of r²) Å²

<r²>	256.584
(<r²>)^1/2	16.018

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

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

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