CCCBDB calculation results Page

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

Energy calculated at B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-595.716783
Energy at 298.15K	-595.729727
HF Energy	-595.366880
Nuclear repulsion energy	316.085516

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 B2PLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3137	3010	25.08
2	A	3134	3007	28.11
3	A	3127	3000	23.90
4	A	3121	2994	28.38
5	A	3115	2989	53.33
6	A	3108	2982	0.98
7	A	3057	2933	31.57
8	A	3053	2929	17.61
9	A	3047	2923	19.69
10	A	3044	2920	14.15
11	A	3029	2906	2.99
12	A	2711	2601	5.86
13	A	1532	1470	3.51
14	A	1518	1457	3.90
15	A	1515	1454	19.15
16	A	1505	1444	1.90
17	A	1503	1442	3.72
18	A	1498	1438	1.40
19	A	1434	1375	5.51
20	A	1422	1364	9.45
21	A	1412	1355	3.38
22	A	1387	1331	0.72
23	A	1357	1302	0.52
24	A	1331	1277	2.79
25	A	1259	1208	22.83
26	A	1207	1158	2.23
27	A	1187	1139	7.38
28	A	1158	1111	0.60
29	A	1093	1048	1.67
30	A	1046	1004	9.14
31	A	994	954	1.97
32	A	977	937	0.40
33	A	939	901	0.69
34	A	930	892	1.65
35	A	900	863	2.54
36	A	795	762	2.61
37	A	694	665	2.31
38	A	479	459	0.31
39	A	406	389	0.52
40	A	373	357	0.11
41	A	361	346	0.14
42	A	335	321	0.96
43	A	252	242	0.84
44	A	238	229	1.93
45	A	229	220	0.15
46	A	198	190	0.98
47	A	168	161	12.31
48	A	62	60	1.48

Unscaled Zero Point Vibrational Energy (zpe) 35188.1 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 33759.5 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 B2PLYP/cc-pVTZ

A	B	C
0.12326	0.07094	0.04810

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.158	-1.648	0.111
H2	-2.050	-2.054	-0.366
H3	-0.317	-2.284	-0.155
H4	-1.297	-1.714	1.191
C5	0.542	1.870	-0.042
H6	-0.272	2.511	0.294
H7	1.460	2.243	0.409
H8	0.637	1.964	-1.124
S9	1.760	-0.619	-0.096
H10	2.680	0.214	0.410
C11	0.294	0.421	0.353
H12	0.173	0.348	1.435
C13	-0.944	-0.196	-0.316
H14	-0.777	-0.172	-1.397
C15	-2.201	0.620	-0.004
H16	-2.357	0.695	1.074
H17	-2.156	1.627	-0.411
H18	-3.076	0.131	-0.430

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0895	1.0878	1.0915	3.9104	4.2564	4.6996	4.2178	3.1009	4.2761	2.5390	2.7404	1.5287	2.1439	2.4989	2.8033	3.4635	2.6718
H2	1.0895		1.7610	1.7627	4.7140	4.9434	5.6024	4.8922	4.0797	5.3022	3.4833	3.7355	2.1628	2.4947	2.7027	3.1191	3.6833	2.4154
H3	1.0878	1.7610		1.7606	4.2435	4.8164	4.8962	4.4601	2.6624	3.9418	2.8192	3.1139	2.1866	2.4931	3.4653	3.8149	4.3300	3.6778
H4	1.0915	1.7627	1.7606		4.2128	4.4389	4.8859	4.7563	3.4932	4.4882	2.7911	2.5440	2.1680	3.0570	2.7731	2.6345	3.8034	3.0328
C5	3.9104	4.7140	4.2435	4.2128		1.0894	1.0888	1.0895	2.7708	2.7414	1.5224	2.1527	2.5597	2.7832	3.0150	3.3218	2.7340	4.0334
H6	4.2564	4.9434	4.8164	4.4389	1.0894		1.7562	1.7706	3.7514	3.7418	2.1660	2.4851	2.8551	3.2118	2.7180	2.8732	2.1973	3.7489
H7	4.6996	5.6024	4.8962	4.8859	1.0888	1.7562		1.7623	2.9215	2.3676	2.1645	2.5101	3.5008	3.7551	4.0262	4.1728	3.7586	5.0739
H8	4.2178	4.8922	4.4601	4.7563	1.0895	1.7706	1.7623		2.9975	3.0965	2.1628	3.0612	2.7955	2.5760	3.3335	3.9247	2.9016	4.1981
S9	3.1009	4.0797	2.6624	3.4932	2.7708	3.7514	2.9215	2.9975		1.3402	1.8525	2.4079	2.7455	2.8853	4.1509	4.4775	4.5249	4.9051
H10	4.2761	5.3022	3.9418	4.4882	2.7414	3.7418	2.3676	3.0965	1.3402		2.3958	2.7117	3.7186	3.9196	4.9151	5.1036	5.1044	5.8176
C11	2.5390	3.4833	2.8192	2.7911	1.5224	2.1660	2.1645	2.1628	1.8525	2.3958		1.0913	1.5361	2.1353	2.5279	2.7612	2.8352	3.4718
H12	2.7404	3.7355	3.1139	2.5440	2.1527	2.4851	2.5101	3.0612	2.4079	2.7117	1.0913		2.1469	3.0319	2.7891	2.5794	3.2351	3.7527
C13	1.5287	2.1628	2.1866	2.1680	2.5597	2.8551	3.5008	2.7955	2.7455	3.7186	1.5361	2.1469		1.0940	1.5306	2.1735	2.1912	2.1601
H14	2.1439	2.4947	2.4931	3.0570	2.7832	3.2118	3.7551	2.5760	2.8853	3.9196	2.1353	3.0319	1.0940		2.1439	3.0589	2.4723	2.5125
C15	2.4989	2.7027	3.4653	2.7731	3.0150	2.7180	4.0262	3.3335	4.1509	4.9151	2.5279	2.7891	1.5306	2.1439		1.0917	1.0875	1.0894
H16	2.8033	3.1191	3.8149	2.6345	3.3218	2.8732	4.1728	3.9247	4.4775	5.1036	2.7612	2.5794	2.1735	3.0589	1.0917		1.7647	1.7602
H17	3.4635	3.6833	4.3300	3.8034	2.7340	2.1973	3.7586	2.9016	4.5249	5.1044	2.8352	3.2351	2.1912	2.4723	1.0875	1.7647		1.7567
H18	2.6718	2.4154	3.6778	3.0328	4.0334	3.7489	5.0739	4.1981	4.9051	5.8176	3.4718	3.7527	2.1601	2.5125	1.0894	1.7602	1.7567

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	111.877	C1	C13	H14	108.519
C1	C13	C15	109.540	H2	C1	H3	107.954
H2	C1	H4	107.841	H2	C1	C13	110.268
H3	C1	H4	107.775	H3	C1	C13	112.285
H4	C1	C13	110.562	C5	C11	S9	109.992
C5	C11	H12	109.802	C5	C11	C13	113.629
H6	C5	H7	107.462	H6	C5	H8	108.699
H6	C5	C11	110.969	H7	C5	H8	107.995
H7	C5	C11	110.886	H8	C5	C11	110.711
S9	C11	H12	106.900	S9	C11	C13	107.870
H10	S9	C11	95.921	C11	C13	H14	107.360
C11	C13	C15	111.034	H12	C11	C13	108.407
C13	C15	H16	110.849	C13	C15	H17	112.533
C13	C15	H18	109.924	H14	C13	C15	108.394
H16	C15	H17	108.146	H16	C15	H18	107.612
H17	C15	H18	107.597

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.304
2	H	0.097
3	H	0.114
4	H	0.089
5	C	-0.306
6	H	0.100
7	H	0.103
8	H	0.107
9	S	-0.194
10	H	0.084
11	C	-0.046
12	H	0.118
13	C	-0.050
14	H	0.109
15	C	-0.321
16	H	0.092
17	H	0.104
18	H	0.104

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	13.514	-0.277	0.019
y	-0.277	12.151	0.188
z	0.019	0.188	9.622

<r²> (average value of r²) Å²

<r²>	249.411
(<r²>)^1/2	15.793

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

using model chemistry: B2PLYP/cc-pVTZ

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C5H12S (2-Butanethiol, 3-methyl-)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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