CCCBDB calculation results Page

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

Energy calculated at LSDA/aug-cc-pVDZ

	hartrees
Energy at 0K	-593.844958
Energy at 298.15K	-593.857785
Nuclear repulsion energy	318.216803

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3072	3037	16.19
2	A	3062	3028	26.73
3	A	3060	3025	6.09
4	A	3057	3022	12.83
5	A	3049	3014	22.69
6	A	3045	3011	9.14
7	A	2968	2935	14.90
8	A	2968	2934	34.46
9	A	2962	2929	11.31
10	A	2960	2927	8.61
11	A	2942	2908	1.64
12	A	2616	2586	3.50
13	A	1419	1402	6.46
14	A	1409	1393	3.73
15	A	1396	1380	29.17
16	A	1388	1372	2.26
17	A	1384	1368	8.84
18	A	1378	1362	1.64
19	A	1331	1316	17.15
20	A	1321	1306	3.44
21	A	1320	1305	22.71
22	A	1304	1289	4.65
23	A	1271	1257	2.33
24	A	1238	1224	2.45
25	A	1177	1164	14.91
26	A	1161	1148	3.82
27	A	1144	1131	1.90
28	A	1119	1107	4.08
29	A	1086	1073	2.75
30	A	994	983	12.86
31	A	933	923	5.47
32	A	930	920	0.75
33	A	921	910	2.05
34	A	879	869	1.55
35	A	859	849	2.86
36	A	789	781	3.60
37	A	687	679	1.61
38	A	473	468	0.34
39	A	395	391	0.63
40	A	369	365	0.20
41	A	355	351	0.05
42	A	327	323	0.80
43	A	247	244	1.16
44	A	237	234	2.38
45	A	227	225	0.39
46	A	197	195	4.39
47	A	189	187	8.14
48	A	82	81	0.79

Unscaled Zero Point Vibrational Energy (zpe) 33847.6 cm^-1
Scaled (by 0.9887) Zero Point Vibrational Energy (zpe) 33465.1 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/aug-cc-pVDZ

A	B	C
0.12472	0.07300	0.04926

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

Geometric Data calculated at LSDA/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.106	-1.645	0.087
H2	-1.996	-2.088	-0.399
H3	-0.227	-2.261	-0.186
H4	-1.243	-1.725	1.185
C5	0.514	1.859	-0.055
H6	-0.335	2.500	0.254
H7	1.427	2.270	0.414
H8	0.632	1.931	-1.155
S9	1.740	-0.608	-0.075
H10	2.675	0.328	0.263
C11	0.282	0.427	0.351
H12	0.136	0.360	1.452
C13	-0.934	-0.197	-0.316
H14	-0.755	-0.149	-1.414
C15	-2.187	0.590	0.012
H16	-2.335	0.642	1.111
H17	-2.156	1.623	-0.379
H18	-3.077	0.095	-0.419

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.1066	1.1074	1.1098	3.8623	4.2191	4.6746	4.1648	3.0326	4.2682	2.5076	2.7248	1.5132	2.1477	2.4836	2.7910	3.4645	2.6777
H2	1.1066		1.7906	1.7907	4.6893	4.9224	5.6010	4.8604	4.0310	5.3003	3.4749	3.7365	2.1704	2.5154	2.7154	3.1377	3.7144	2.4355
H3	1.1074	1.7906		1.7889	4.1875	4.7822	4.8609	4.3872	2.5711	3.9147	2.7878	3.1116	2.1862	2.4996	3.4652	3.8148	4.3414	3.7053
H4	1.1098	1.7907	1.7889		4.1795	4.4206	4.8672	4.7282	3.4253	4.5189	2.7665	2.5143	2.1646	3.0785	2.7612	2.6077	3.8069	3.0412
C5	3.8623	4.6893	4.1875	4.1795		1.1076	1.1065	1.1081	2.7544	2.6673	1.5062	2.1586	2.5274	2.7365	2.9844	3.3096	2.6998	4.0174
H6	4.2191	4.9224	4.7822	4.4206	1.1076		1.7840	1.8005	3.7509	3.7114	2.1649	2.4972	2.8203	3.1586	2.6714	2.8610	2.1182	3.7094
H7	4.6746	5.6010	4.8609	4.8672	1.1065	1.7840		1.7917	2.9363	2.3134	2.1711	2.5284	3.4921	3.7365	4.0057	4.1579	3.7267	5.0714
H8	4.1648	4.8604	4.3872	4.7282	1.1081	1.8005	1.7917		2.9733	2.9588	2.1569	3.0834	2.7714	2.5135	3.3320	3.9487	2.9097	4.2033
S9	3.0326	4.0310	2.5711	3.4253	2.7544	3.7509	2.9363	2.9733		1.3659	1.8376	2.4160	2.7159	2.8687	4.1058	4.4236	4.4998	4.8800
H10	4.2682	5.3003	3.9147	4.5189	2.6673	3.7114	2.3134	2.9588	1.3659		2.3966	2.8035	3.6928	3.8482	4.8752	5.0907	5.0428	5.7974
C11	2.5076	3.4749	2.7878	2.7665	1.5062	2.1649	2.1711	2.1569	1.8376	2.3966		1.1121	1.5209	2.1272	2.4972	2.7333	2.8125	3.4626
H12	2.7248	3.7365	3.1116	2.5143	2.1586	2.4972	2.5284	3.0834	2.4160	2.8035	1.1121		2.1402	3.0443	2.7425	2.5103	3.1945	3.7281
C13	1.5132	2.1704	2.1862	2.1646	2.5274	2.8203	3.4921	2.7714	2.7159	3.6928	1.5209	2.1402		1.1136	1.5148	2.1681	2.1929	2.1653
H14	2.1477	2.5154	2.4996	3.0785	2.7365	3.1586	3.7365	2.5135	2.8687	3.8482	2.1272	3.0443	1.1136		2.1514	3.0816	2.4848	2.5377
C15	2.4836	2.7154	3.4652	2.7612	2.9844	2.6714	4.0057	3.3320	4.1058	4.8752	2.4972	2.7425	1.5148	2.1514		1.1100	1.1056	1.1066
H16	2.7910	3.1377	3.8148	2.6077	3.3096	2.8610	4.1579	3.9487	4.4236	5.0907	2.7333	2.5103	2.1681	3.0816	1.1100		1.7933	1.7868
H17	3.4645	3.7144	4.3414	3.8069	2.6998	2.1182	3.7267	2.9097	4.4998	5.0428	2.8125	3.1945	2.1929	2.4848	1.1056	1.7933		1.7852
H18	2.6777	2.4355	3.7053	3.0412	4.0174	3.7094	5.0714	4.2033	4.8800	5.7974	3.4626	3.7281	2.1653	2.5377	1.1066	1.7868	1.7852

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	111.481	C1	C13	H14	108.745
C1	C13	C15	110.213	H2	C1	H3	107.948
H2	C1	H4	107.791	H2	C1	C13	110.929
H3	C1	H4	107.575	H3	C1	C13	112.148
H4	C1	C13	110.282	C5	C11	S9	110.533
C5	C11	H12	110.156	C5	C11	C13	113.216
H6	C5	H7	107.363	H6	C5	H8	108.698
H6	C5	C11	110.922	H7	C5	H8	108.002
H7	C5	C11	111.481	H8	C5	C11	110.257
S9	C11	H12	107.422	S9	C11	C13	107.559
H10	S9	C11	95.731	C11	C13	H14	106.674
C11	C13	C15	110.696	H12	C11	C13	107.735
C13	C15	H16	110.436	C13	C15	H17	112.687
C13	C15	H18	110.413	H14	C13	C15	108.919
H16	C15	H17	108.072	H16	C15	H18	107.438
H17	C15	H18	107.603

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.890
2	H	-0.187
3	H	-0.255
4	H	-0.119
5	C	0.761
6	H	-0.244
7	H	-0.270
8	H	-0.148
9	S	0.208
10	H	-0.068
11	C	0.318
12	H	-0.546
13	C	-0.144
14	H	-0.626
15	C	1.026
16	H	-0.122
17	H	-0.249
18	H	-0.224

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

	x	y	z	Total
	-0.985	1.319	0.390	1.692
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.900	2.843	1.114
y	2.843	-48.607	0.738
z	1.114	0.738	-49.368

Traceless
	x	y	z
x	1.088	2.843	1.114
y	2.843	0.027	0.738
z	1.114	0.738	-1.115

Polar
3z²-r²	-2.230
x²-y²	0.707
xy	2.843
xz	1.114
yz	0.738

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

	x	y	z
x	15.196	-0.196	-0.071
y	-0.196	13.711	-0.039
z	-0.071	-0.039	11.430

<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/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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