CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-595.977918
Energy at 298.15K	-595.990756
Nuclear repulsion energy	314.478193

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3121	3012	24.48
2	A	3119	3010	29.76
3	A	3114	3005	23.69
4	A	3104	2996	29.30
5	A	3100	2991	51.62
6	A	3093	2985	0.75
7	A	3042	2935	31.91
8	A	3038	2932	18.72
9	A	3033	2927	14.90
10	A	3029	2923	13.40
11	A	3010	2905	4.35
12	A	2677	2584	8.52
13	A	1519	1466	2.46
14	A	1505	1453	2.26
15	A	1500	1448	16.08
16	A	1491	1439	1.41
17	A	1489	1437	3.40
18	A	1484	1432	0.52
19	A	1426	1376	3.20
20	A	1413	1364	6.17
21	A	1402	1353	1.86
22	A	1380	1332	0.75
23	A	1348	1301	0.85
24	A	1322	1276	3.94
25	A	1250	1206	28.68
26	A	1196	1154	2.36
27	A	1178	1137	9.53
28	A	1148	1108	0.55
29	A	1083	1045	1.48
30	A	1037	1000	9.11
31	A	987	952	2.07
32	A	968	934	0.32
33	A	932	899	0.55
34	A	920	888	1.99
35	A	894	862	2.67
36	A	785	758	2.82
37	A	683	659	3.16
38	A	474	457	0.42
39	A	403	389	0.48
40	A	369	356	0.19
41	A	361	348	0.20
42	A	331	320	1.24
43	A	250	241	0.95
44	A	235	227	2.29
45	A	224	216	0.12
46	A	196	189	1.25
47	A	165	160	13.10
48	A	58	56	1.72

Unscaled Zero Point Vibrational Energy (zpe) 34943.5 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 33720.5 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 B3LYP/6-31G(2df,p)

A	B	C
0.12205	0.07014	0.04758

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.184	-1.654	0.119
H2	-2.083	-2.055	-0.359
H3	-0.347	-2.306	-0.145
H4	-1.326	-1.720	1.204
C5	0.552	1.877	-0.034
H6	-0.264	2.519	0.312
H7	1.474	2.251	0.419
H8	0.643	1.984	-1.120
S9	1.773	-0.625	-0.102
H10	2.705	0.195	0.417
C11	0.302	0.417	0.351
H12	0.185	0.342	1.438
C13	-0.951	-0.198	-0.313
H14	-0.785	-0.183	-1.400
C15	-2.209	0.635	-0.012
H16	-2.373	0.724	1.069
H17	-2.156	1.643	-0.430
H18	-3.092	0.149	-0.439

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0946	1.0926	1.0965	3.9370	4.2774	4.7331	4.2553	3.1380	4.3158	2.5595	2.7564	1.5366	2.1517	2.5117	2.8239	3.4810	2.6839
H2	1.0946		1.7669	1.7690	4.7435	4.9674	5.6388	4.9316	4.1203	5.3466	3.5075	3.7575	2.1747	2.5042	2.7147	3.1377	3.6988	2.4246
H3	1.0926	1.7669		1.7668	4.2795	4.8472	4.9397	4.5096	2.7059	3.9856	2.8432	3.1306	2.1994	2.5048	3.4833	3.8419	4.3527	3.6940
H4	1.0965	1.7690	1.7668		4.2419	4.4598	4.9219	4.7955	3.5366	4.5314	2.8187	2.5669	2.1817	3.0716	2.7935	2.6624	3.8298	3.0511
C5	3.9370	4.7435	4.2795	4.2419		1.0945	1.0938	1.0945	2.7846	2.7692	1.5299	2.1584	2.5770	2.8091	3.0273	3.3315	2.7464	4.0528
H6	4.2774	4.9674	4.8472	4.4598	1.0945		1.7621	1.7772	3.7689	3.7718	2.1769	2.4921	2.8714	3.2403	2.7273	2.8708	2.2131	3.7654
H7	4.7331	5.6388	4.9397	4.9219	1.0938	1.7621		1.7688	2.9380	2.3962	2.1774	2.5192	3.5238	3.7858	4.0453	4.1900	3.7774	5.0994
H8	4.2553	4.9316	4.5096	4.7955	1.0945	1.7772	1.7688		3.0201	3.1329	2.1760	3.0742	2.8202	2.6101	3.3440	3.9336	2.9027	4.2168
S9	3.1380	4.1203	2.7059	3.5366	2.7846	3.7689	2.9380	3.0201		1.3455	1.8588	2.4140	2.7656	2.9020	4.1775	4.5145	4.5483	4.9374
H10	4.3158	5.3466	3.9856	4.5314	2.7692	3.7718	2.3962	3.1329	1.3455		2.4140	2.7227	3.7492	3.9524	4.9523	5.1470	5.1422	5.8598
C11	2.5595	3.5075	2.8432	2.8187	1.5299	2.1769	2.1774	2.1760	1.8588	2.4140		1.0960	1.5464	2.1463	2.5466	2.7867	2.8556	3.4950
H12	2.7564	3.7575	3.1306	2.5669	2.1584	2.4921	2.5192	3.0742	2.4140	2.7227	1.0960		2.1570	3.0447	2.8148	2.6132	3.2660	3.7817
C13	1.5366	2.1747	2.1994	2.1817	2.5770	2.8714	3.5238	2.8202	2.7656	3.7492	1.5464	2.1570		1.0989	1.5383	2.1868	2.2030	2.1720
H14	2.1517	2.5042	2.5048	3.0716	2.8091	3.2403	3.7858	2.6101	2.9020	3.9524	2.1463	3.0447	1.0989		2.1499	3.0720	2.4803	2.5209
C15	2.5117	2.7147	3.4833	2.7935	3.0273	2.7273	4.0453	3.3440	4.1775	4.9523	2.5466	2.8148	1.5383	2.1499		1.0967	1.0926	1.0944
H16	2.8239	3.1377	3.8419	2.6624	3.3315	2.8708	4.1900	3.9336	4.5145	5.1470	2.7867	2.6132	2.1868	3.0720	1.0967		1.7713	1.7665
H17	3.4810	3.6988	4.3527	3.8298	2.7464	2.2131	3.7774	2.9027	4.5483	5.1422	2.8556	3.2660	2.2030	2.4803	1.0926	1.7713		1.7631
H18	2.6839	2.4246	3.6940	3.0511	4.0528	3.7654	5.0994	4.2168	4.9374	5.8598	3.4950	3.7817	2.1720	2.5209	1.0944	1.7665	1.7631

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	112.236	C1	C13	H14	108.309
C1	C13	C15	109.539	H2	C1	H3	107.771
H2	C1	H4	107.673	H2	C1	C13	110.353
H3	C1	H4	107.621	H3	C1	C13	112.450
H4	C1	C13	110.789	C5	C11	S9	110.143
C5	C11	H12	109.453	C5	C11	C13	113.794
H6	C5	H7	107.263	H6	C5	H8	108.557
H6	C5	C11	111.003	H7	C5	H8	107.859
H7	C5	C11	111.084	H8	C5	C11	110.932
S9	C11	H12	106.704	S9	C11	C13	108.270
H10	S9	C11	96.453	C11	C13	H14	107.246
C11	C13	C15	111.291	H12	C11	C13	108.219
C13	C15	H16	111.069	C13	C15	H17	112.622
C13	C15	H18	110.029	H14	C13	C15	108.063
H16	C15	H17	108.016	H16	C15	H18	107.455
H17	C15	H18	107.445

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.400
2	H	0.111
3	H	0.141
4	H	0.114
5	C	-0.398
6	H	0.121
7	H	0.114
8	H	0.131
9	S	-0.299
10	H	0.145
11	C	0.033
12	H	0.105
13	C	0.043
14	H	0.089
15	C	-0.399
16	H	0.114
17	H	0.118
18	H	0.116

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

	x	y	z	Total
	-0.989	1.336	0.556	1.752
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.813	2.688	1.626
y	2.688	-47.887	0.762
z	1.626	0.762	-47.743

Traceless
	x	y	z
x	1.002	2.688	1.626
y	2.688	-0.609	0.762
z	1.626	0.762	-0.393

Polar
3z²-r²	-0.787
x²-y²	1.074
xy	2.688
xz	1.626
yz	0.762

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

	x	y	z
x	12.545	-0.275	0.027
y	-0.275	11.101	0.144
z	0.027	0.144	8.934

<r²> (average value of r²) Å²

<r²>	251.325
(<r²>)^1/2	15.853

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

using model chemistry: B3LYP/6-31G(2df,p)

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: B3LYP/6-31G(2df,p)

States and conformations

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