CCCBDB calculation results Page

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

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-592.445643
Energy at 298.15K	-592.458483
Nuclear repulsion energy	311.327969

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3070	3042	17.49
2	A	3068	3040	29.49
3	A	3067	3039	19.73
4	A	3053	3026	45.23
5	A	3050	3022	19.56
6	A	3046	3018	0.80
7	A	3016	2989	10.71
8	A	2984	2957	13.72
9	A	2983	2956	17.51
10	A	2978	2951	7.47
11	A	2977	2950	11.92
12	A	2409	2387	44.23
13	A	1537	1523	5.10
14	A	1524	1510	10.11
15	A	1518	1504	26.43
16	A	1508	1494	2.70
17	A	1506	1493	4.44
18	A	1501	1487	2.41
19	A	1422	1409	6.65
20	A	1413	1400	26.33
21	A	1400	1387	9.06
22	A	1355	1343	0.21
23	A	1325	1313	0.68
24	A	1310	1298	1.08
25	A	1225	1214	24.20
26	A	1186	1175	4.48
27	A	1164	1154	17.72
28	A	1125	1115	1.18
29	A	1067	1057	3.56
30	A	1028	1019	15.41
31	A	987	978	7.03
32	A	964	955	0.51
33	A	940	931	1.92
34	A	907	899	4.36
35	A	851	843	4.00
36	A	768	761	6.99
37	A	651	645	4.87
38	A	469	465	0.68
39	A	402	398	0.65
40	A	362	359	0.37
41	A	360	357	0.45
42	A	325	322	2.30
43	A	255	253	2.39
44	A	244	242	0.68
45	A	236	234	0.13
46	A	205	204	4.10
47	A	166	165	22.17
48	A	68	67	2.69

Unscaled Zero Point Vibrational Energy (zpe) 34486.2 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 34172.4 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 PBEPBE/3-21G

A	B	C
0.12055	0.06860	0.04677

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.138	-1.680	0.101
H2	-2.018	-2.117	-0.403
H3	-0.251	-2.285	-0.149
H4	-1.299	-1.735	1.194
C5	0.508	1.900	-0.060
H6	-0.345	2.540	0.231
H7	1.413	2.308	0.425
H8	0.643	1.952	-1.154
S9	1.812	-0.607	-0.093
H10	2.728	0.269	0.469
C11	0.259	0.446	0.370
H12	0.136	0.366	1.465
C13	-0.958	-0.204	-0.329
H14	-0.781	-0.161	-1.422
C15	-2.250	0.583	0.009
H16	-2.402	0.608	1.104
H17	-2.216	1.619	-0.369
H18	-3.122	0.081	-0.447

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.1045	1.1029	1.1060	3.9436	4.2955	4.7451	4.2351	3.1450	4.3457	2.5586	2.7694	1.5478	2.1809	2.5236	2.7999	3.5021	2.7084
H2	1.1045		1.7934	1.7928	4.7579	4.9888	5.6603	4.9194	4.1285	5.3838	3.5152	3.7811	2.1882	2.5292	2.7418	3.1382	3.7415	2.4598
H3	1.1029	1.7934		1.7906	4.2541	4.8405	4.9185	4.4449	2.6593	3.9726	2.8267	3.1280	2.2052	2.5324	3.5003	3.8171	4.3761	3.7321
H4	1.1060	1.7928	1.7906		4.2484	4.4844	4.9285	4.7827	3.5505	4.5565	2.8046	2.5587	2.1864	3.0971	2.7721	2.5913	3.8121	3.0516
C5	3.9436	4.7579	4.2541	4.2484		1.1049	1.1044	1.1037	2.8262	2.8052	1.5360	2.1942	2.5790	2.7870	3.0573	3.3896	2.7558	4.0787
H6	4.2955	4.9888	4.8405	4.4844	1.1049		1.7835	1.7996	3.8287	3.8283	2.1832	2.5449	2.8669	3.1966	2.7400	2.9536	2.1699	3.7707
H7	4.7451	5.6603	4.9185	4.9285	1.1044	1.7835		1.7921	2.9876	2.4266	2.1906	2.5461	3.5359	3.7844	4.0702	4.2310	3.7779	5.1268
H8	4.2351	4.9194	4.4449	4.7827	1.1037	1.7996	1.7921		3.0066	3.1329	2.1759	3.1029	2.8091	2.5619	3.4051	4.0216	2.9829	4.2629
S9	3.1450	4.1285	2.6593	3.5505	2.8262	3.8287	2.9876	3.0066		1.3874	1.9325	2.4871	2.8094	2.9476	4.2344	4.5460	4.6101	4.9939
H10	4.3457	5.3838	3.9726	4.5565	2.8052	3.8283	2.4266	3.1329	1.3874		2.4773	2.7790	3.8020	4.0100	5.0099	5.1804	5.1932	5.9245
C11	2.5586	3.5152	2.8267	2.8046	1.5360	2.1832	2.1906	2.1759	1.9325	2.4773		1.1049	1.5478	2.1597	2.5394	2.7654	2.8369	3.4977
H12	2.7694	3.7811	3.1280	2.5587	2.1942	2.5449	2.5461	3.1029	2.4871	2.7790	1.1049		2.1778	3.0751	2.8037	2.5743	3.2345	3.7880
C13	1.5478	2.1882	2.2052	2.1864	2.5790	2.8669	3.5359	2.8091	2.8094	3.8020	1.5478	2.1778		1.1081	1.5506	2.1908	2.2150	2.1852
H14	2.1809	2.5292	2.5324	3.0971	2.7870	3.1966	3.7844	2.5619	2.9476	4.0100	2.1597	3.0751	1.1081		2.1824	3.0990	2.5172	2.5474
C15	2.5236	2.7418	3.5003	2.7721	3.0573	2.7400	4.0702	3.4051	4.2344	5.0099	2.5394	2.8037	1.5506	2.1824		1.1061	1.1029	1.1046
H16	2.7999	3.1382	3.8171	2.5913	3.3896	2.9536	4.2310	4.0216	4.5460	5.1804	2.7654	2.5743	2.1908	3.0990	1.1061		1.7964	1.7900
H17	3.5021	3.7415	4.3761	3.8121	2.7558	2.1699	3.7779	2.9829	4.6101	5.1932	2.8369	3.2345	2.2150	2.5172	1.1029	1.7964		1.7869
H18	2.7084	2.4598	3.7321	3.0516	4.0787	3.7707	5.1268	4.2629	4.9939	5.9245	3.4977	3.7880	2.1852	2.5474	1.1046	1.7900	1.7869

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	111.489	C1	C13	H14	109.281
C1	C13	C15	109.074	H2	C1	H3	108.676
H2	C1	H4	108.395	H2	C1	C13	110.058
H3	C1	H4	108.313	H3	C1	C13	111.493
H4	C1	C13	109.831	C5	C11	S9	108.599
C5	C11	H12	111.329	C5	C11	C13	113.501
H6	C5	H7	107.657	H6	C5	H8	109.132
H6	C5	C11	110.454	H7	C5	H8	108.505
H7	C5	C11	111.072	H8	C5	C11	109.956
S9	C11	H12	106.743	S9	C11	C13	107.132
H10	S9	C11	95.107	C11	C13	H14	107.661
C11	C13	C15	110.088	H12	C11	C13	109.228
C13	C15	H16	109.977	C13	C15	H17	112.079
C13	C15	H18	109.633	H14	C13	C15	109.209
H16	C15	H17	108.826	H16	C15	H18	108.134
H17	C15	H18	108.092

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.576
2	H	0.200
3	H	0.233
4	H	0.199
5	C	-0.581
6	H	0.215
7	H	0.206
8	H	0.224
9	S	-0.014
10	H	0.080
11	C	-0.436
12	H	0.238
13	C	-0.253
14	H	0.221
15	C	-0.571
16	H	0.200
17	H	0.205
18	H	0.209

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

	x	y	z	Total
	-1.124	1.668	0.724	2.138
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.939	3.236	1.905
y	3.236	-48.079	0.589
z	1.905	0.589	-48.202

Traceless
	x	y	z
x	1.202	3.236	1.905
y	3.236	-0.509	0.589
z	1.905	0.589	-0.693

Polar
3z²-r²	-1.387
x²-y²	1.141
xy	3.236
xz	1.905
yz	0.589

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

	x	y	z
x	12.005	-0.219	0.152
y	-0.219	10.174	0.424
z	0.152	0.424	7.839

<r²> (average value of r²) Å²

<r²>	255.138
(<r²>)^1/2	15.973

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

using model chemistry: PBEPBE/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: PBEPBE/3-21G

States and conformations

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