CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-595.517916
Energy at 298.15K	-595.530914
HF Energy	-595.258263
Nuclear repulsion energy	315.087446

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3010	22.50
2	A	3170	3009	31.08
3	A	3164	3003	25.43
4	A	3154	2994	33.15
5	A	3149	2989	54.83
6	A	3142	2982	0.39
7	A	3087	2930	32.91
8	A	3084	2927	19.10
9	A	3078	2922	16.77
10	A	3074	2918	13.31
11	A	3058	2903	4.67
12	A	2730	2591	25.36
13	A	1570	1491	2.74
14	A	1555	1476	6.15
15	A	1552	1473	16.22
16	A	1542	1464	2.43
17	A	1540	1462	2.93
18	A	1535	1457	1.11
19	A	1470	1396	4.71
20	A	1459	1385	7.39
21	A	1449	1376	2.56
22	A	1418	1346	0.76
23	A	1386	1315	0.52
24	A	1356	1287	4.73
25	A	1292	1226	31.91
26	A	1226	1164	2.79
27	A	1209	1148	7.59
28	A	1178	1118	0.74
29	A	1112	1056	1.82
30	A	1065	1011	8.52
31	A	1010	959	2.22
32	A	991	941	0.35
33	A	955	906	0.84
34	A	944	896	2.04
35	A	917	871	4.05
36	A	806	765	2.70
37	A	703	667	2.70
38	A	485	460	0.45
39	A	414	393	0.56
40	A	380	361	0.15
41	A	374	355	0.37
42	A	340	323	1.28
43	A	259	246	1.46
44	A	242	230	2.73
45	A	233	221	0.11
46	A	202	192	3.30
47	A	181	172	15.16
48	A	63	60	1.76

Unscaled Zero Point Vibrational Energy (zpe) 35736.1 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 33920.7 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/6-31G*

A	B	C
0.12256	0.07043	0.04780

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.298	-1.529	0.066
H2	-2.234	-1.806	-0.423
H3	-0.522	-2.234	-0.226
H4	-1.434	-1.572	1.148
C5	0.821	1.715	-0.074
H6	0.049	2.425	0.224
H7	1.759	1.990	0.412
H8	0.952	1.757	-1.156
S9	1.513	-0.686	-0.077
H10	2.409	-0.331	0.458
C11	0.426	0.283	0.336
H12	0.290	0.251	1.422
C13	-0.901	-0.107	-0.347
H14	-0.770	-0.068	-1.430
C15	-2.019	0.856	0.068
H16	-2.156	0.819	1.149
H17	-1.770	1.875	-0.227
H18	-2.952	0.566	-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		1.0915	1.0882	1.0911	3.8785	4.1803	4.6748	4.1663	2.9385	3.9164	2.5164	2.7440	1.5338	2.1570	2.4920	2.7250	3.4493	2.7132
H2	1.0915		1.7760	1.7782	4.6755	4.8506	5.5726	4.8357	3.9262	4.9513	3.4667	3.7422	2.1614	2.4856	2.7155	3.0612	3.7152	2.4784
H3	1.0882	1.7760		1.7767	4.1740	4.7146	4.8422	4.3546	2.5605	3.5609	2.7474	3.0896	2.1639	2.4900	3.4460	3.7259	4.2939	3.7124
H4	1.0911	1.7782	1.7767		4.1700	4.3621	4.8401	4.6995	3.3120	4.0974	2.7501	2.5240	2.1600	3.0576	2.7213	2.4983	3.7263	3.0550
C5	3.8785	4.6755	4.1740	4.1700		1.0904	1.0912	1.0910	2.4994	2.6442	1.5411	2.1596	2.5221	2.7486	2.9713	3.3410	2.6011	3.9596
H6	4.1803	4.8506	4.7146	4.3621	1.0904		1.7751	1.7793	3.4516	3.6362	2.1774	2.4938	2.7631	3.1019	2.6002	2.8796	1.9528	3.5875
H7	4.6748	5.5726	4.8422	4.8401	1.0912	1.7751		1.7792	2.7316	2.4104	2.1669	2.4905	3.4709	3.7453	3.9599	4.1522	3.5887	4.9912
H8	4.1663	4.8357	4.3546	4.6995	1.0910	1.7793	1.7792		2.7295	3.0149	2.1618	3.0582	2.7498	2.5243	3.3373	3.9813	2.8787	4.1472
S9	2.9385	3.9262	2.5605	3.3120	2.4994	3.4516	2.7316	2.7295		1.1028	1.5137	2.1493	2.4971	2.7250	3.8570	4.1509	4.1667	4.6498
H10	3.9164	4.9513	3.5609	4.0974	2.6442	3.6362	2.4104	3.0149	1.1028		2.0798	2.3999	3.4141	3.7072	4.6016	4.7584	4.7753	5.5062
C11	2.5164	3.4667	2.7474	2.7501	1.5411	2.1774	2.1669	2.1618	1.5137	2.0798		1.0952	1.5421	2.1615	2.5258	2.7597	2.7701	3.4729
H12	2.7440	3.7422	3.0896	2.5240	2.1596	2.4938	2.4905	3.0582	2.1493	2.3999	1.0952		2.1616	3.0592	2.7442	2.5256	3.0982	3.7413
C13	1.5338	2.1614	2.1639	2.1600	2.5221	2.7631	3.4709	2.7498	2.4971	3.4141	1.5421	2.1616		1.0922	1.5328	2.1610	2.1671	2.1598
H14	2.1570	2.4856	2.4900	3.0576	2.7486	3.1019	3.7453	2.5243	2.7250	3.7072	2.1615	3.0592	1.0922		2.1588	3.0598	2.4949	2.4870
C15	2.4920	2.7155	3.4460	2.7213	2.9713	2.6002	3.9599	3.3373	3.8570	4.6016	2.5258	2.7442	1.5328	2.1588		1.0903	1.0895	1.0915
H16	2.7250	3.0612	3.7259	2.4983	3.3410	2.8796	4.1522	3.9813	4.1509	4.7584	2.7597	2.5256	2.1610	3.0598	1.0903		1.7765	1.7771
H17	3.4493	3.7152	4.2939	3.7263	2.6011	1.9528	3.5887	2.8787	4.1667	4.7753	2.7701	3.0982	2.1671	2.4949	1.0895	1.7765		1.7737
H18	2.7132	2.4784	3.7124	3.0550	3.9596	3.5875	4.9912	4.1472	4.6498	5.5062	3.4729	3.7413	2.1598	2.4870	1.0915	1.7771	1.7737

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	109.788	C1	C13	H14	109.295
C1	C13	C15	108.707	H2	C1	H3	109.134
H2	C1	H4	109.124	H2	C1	C13	109.680
H3	C1	H4	109.223	H3	C1	C13	110.067
H4	C1	C13	109.595	C5	C11	S9	109.803
C5	C11	H12	108.833	C5	C11	C13	109.770
H6	C5	H7	108.913	H6	C5	H8	109.306
H6	C5	C11	110.500	H7	C5	H8	109.235
H7	C5	C11	109.627	H8	C5	C11	109.241
S9	C11	H12	109.907	S9	C11	C13	109.599
H10	S9	C11	104.188	C11	C13	H14	109.078
C11	C13	C15	110.453	H12	C11	C13	108.910
C13	C15	H16	109.787	C13	C15	H17	110.320
C13	C15	H18	109.624	H14	C13	C15	109.502
H16	C15	H17	109.172	H16	C15	H18	109.082
H17	C15	H18	108.831

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.470
2	H	0.152
3	H	0.180
4	H	0.150
5	C	-0.463
6	H	0.163
7	H	0.155
8	H	0.170
9	S	-0.085
10	H	0.083
11	C	-0.248
12	H	0.173
13	C	-0.113
14	H	0.156
15	C	-0.467
16	H	0.149
17	H	0.159
18	H	0.157

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	11.772	-0.257	0.058
y	-0.257	10.304	0.240
z	0.058	0.240	8.353

<r²> (average value of r²) Å²

<r²>	250.583
(<r²>)^1/2	15.830

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

using model chemistry: B2PLYP/6-31G*

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/6-31G*

States and conformations

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