CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-45.616206
Energy at 298.15K	-45.628930
Nuclear repulsion energy	143.815601

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	3017	30.13
2	A	3122	3015	65.61
3	A	3120	3013	53.67
4	A	3108	3001	75.29
5	A	3107	3000	67.08
6	A	3099	2992	0.42
7	A	3061	2956	31.77
8	A	3044	2940	29.49
9	A	3040	2935	35.53
10	A	3036	2932	8.95
11	A	3035	2931	18.85
12	A	2656	2564	27.03
13	A	1522	1470	3.33
14	A	1506	1454	6.95
15	A	1502	1451	21.30
16	A	1492	1441	2.68
17	A	1491	1440	1.54
18	A	1485	1434	2.72
19	A	1422	1373	6.71
20	A	1412	1363	6.74
21	A	1404	1356	3.13
22	A	1381	1333	0.67
23	A	1338	1292	0.41
24	A	1308	1264	3.60
25	A	1239	1196	32.43
26	A	1191	1150	3.53
27	A	1166	1126	9.92
28	A	1141	1102	0.86
29	A	1078	1041	2.62
30	A	1029	993	13.35
31	A	976	942	4.65
32	A	957	924	0.34
33	A	923	892	1.51
34	A	914	883	2.51
35	A	892	861	3.41
36	A	783	756	2.86
37	A	676	653	3.91
38	A	465	449	0.51
39	A	394	381	0.52
40	A	365	352	0.16
41	A	360	347	0.26
42	A	325	314	1.51
43	A	247	238	1.08
44	A	228	220	2.78
45	A	223	215	0.47
46	A	194	187	2.73
47	A	171	165	16.60
48	A	59	57	2.20

Unscaled Zero Point Vibrational Energy (zpe) 34903.7 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 33706.5 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/CEP-31G*

A	B	C
0.12009	0.06881	0.04678

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.432	-1.392	0.100
H2	-2.426	-1.479	-0.374
H3	-0.848	-2.285	-0.175
H4	-1.579	-1.411	1.196
C5	1.364	1.423	-0.038
H6	0.797	2.289	0.345
H7	2.375	1.473	0.400
H8	1.461	1.522	-1.133
S9	1.732	-1.356	-0.193
H10	2.891	-0.882	0.340
C11	0.660	0.095	0.331
H12	0.539	0.031	1.426
C13	-0.739	-0.074	-0.335
H14	-0.589	-0.095	-1.431
C15	-1.668	1.124	0.009
H16	-1.766	1.247	1.104
H17	-1.305	2.076	-0.412
H18	-2.678	0.946	-0.397

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.1039	1.1019	1.1055	3.9703	4.3111	4.7743	4.2881	3.1780	4.3600	2.5779	2.7695	1.5520	2.1765	2.5286	2.8430	3.5079	2.6956
H2	1.1039		1.7827	1.7845	4.7846	5.0104	5.6882	4.9688	4.1631	5.3974	3.5352	3.7827	2.1953	2.5306	2.7378	3.1700	3.7273	2.4381
H3	1.1019	1.7827		1.7823	4.3196	4.8890	4.9837	4.5547	2.7419	4.0265	2.8630	3.1383	2.2198	2.5378	3.5107	3.8666	4.3910	3.7200
H4	1.1055	1.7845	1.7823		4.2682	4.4796	4.9585	4.8242	3.5910	4.5822	2.8344	2.5731	2.1998	3.1001	2.8003	2.6662	3.8494	3.0496
C5	3.9703	4.7846	4.3196	4.2682		1.1041	1.1033	1.1034	2.8076	2.7909	1.5472	2.1823	2.5984	2.8384	3.0465	3.3361	2.7728	4.0861
H6	4.3111	5.0104	4.8890	4.4796	1.1041		1.7776	1.7926	3.8017	3.8004	2.1984	2.5172	2.8998	3.2803	2.7472	2.8690	2.2445	3.7994
H7	4.7743	5.6882	4.9837	4.9585	1.1033	1.7776		1.7857	2.9609	2.4113	2.2004	2.5497	3.5541	3.8204	4.0765	4.2062	3.8166	5.1430
H8	4.2881	4.9688	4.5547	4.8242	1.1034	1.7926	1.7857		3.0404	3.1619	2.1956	3.1021	2.8328	2.6282	3.3542	3.9356	2.9114	4.2435
S9	3.1780	4.1631	2.7419	3.5910	2.8076	3.8017	2.9609	3.0404		1.3610	1.8787	2.4425	2.7878	2.9172	4.2127	4.5486	4.5879	4.9791
H10	4.3600	5.3974	4.0265	4.5822	2.7909	3.8004	2.4113	3.1619	1.3610		2.4355	2.7465	3.7802	3.9833	4.9914	5.1770	5.1886	5.9079
C11	2.5779	3.5352	2.8630	2.8344	1.5472	2.1984	2.2004	2.1956	1.8787	2.4355		1.1035	1.5594	2.1681	2.5652	2.7944	2.8872	3.5214
H12	2.7695	3.7827	3.1383	2.5731	2.1823	2.5172	2.5497	3.1021	2.4425	2.7465	1.1035		2.1791	3.0739	2.8412	2.6261	3.3107	3.8097
C13	1.5520	2.1953	2.2198	2.1998	2.5984	2.8998	3.5541	2.8328	2.7878	3.7802	1.5594	2.1791		1.1056	1.5538	2.2064	2.2239	2.1916
H14	2.1765	2.5306	2.5378	3.1001	2.8384	3.2803	3.8204	2.6282	2.9172	3.9833	2.1681	3.0739	1.1056		2.1727	3.0995	2.5024	2.5527
C15	2.5286	2.7378	3.5107	2.8003	3.0465	2.7472	4.0765	3.3542	4.2127	4.9914	2.5652	2.8412	1.5538	2.1727		1.1058	1.1022	1.1037
H16	2.8430	3.1700	3.8666	2.6662	3.3361	2.8690	4.2062	3.9356	4.5486	5.1770	2.7944	2.6261	2.2064	3.0995	1.1058		1.7876	1.7818
H17	3.5079	3.7273	4.3910	3.8494	2.7728	2.2445	3.8166	2.9114	4.5879	5.1886	2.8872	3.3107	2.2239	2.5024	1.1022	1.7876		1.7785
H18	2.6956	2.4381	3.7200	3.0496	4.0861	3.7994	5.1430	4.2435	4.9791	5.9079	3.5214	3.8097	2.1916	2.5527	1.1037	1.7818	1.7785

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	111.897	C1	C13	H14	108.809
C1	C13	C15	109.010	H2	C1	H3	107.840
H2	C1	H4	107.742	H2	C1	C13	110.358
H3	C1	H4	107.691	H3	C1	C13	112.419
H4	C1	C13	110.618	C5	C11	S9	109.697
C5	C11	H12	109.694	C5	C11	C13	113.525
H6	C5	H7	107.281	H6	C5	H8	108.593
H6	C5	C11	110.925	H7	C5	H8	108.038
H7	C5	C11	111.128	H8	C5	C11	110.745
S9	C11	H12	107.092	S9	C11	C13	108.001
H10	S9	C11	96.175	C11	C13	H14	107.666
C11	C13	C15	110.969	H12	C11	C13	108.619
C13	C15	H16	111.000	C13	C15	H17	112.610
C13	C15	H18	109.954	H14	C13	C15	108.399
H16	C15	H17	108.118	H16	C15	H18	107.501
H17	C15	H18	107.459

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.488
2	H	0.164
3	H	0.181
4	H	0.131
5	C	-0.428
6	H	0.152
7	H	0.171
8	H	0.161
9	S	-0.210
10	H	0.115
11	C	-0.238
12	H	0.172
13	C	0.019
14	H	0.155
15	C	-0.534
16	H	0.135
17	H	0.169
18	H	0.172

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

	x	y	z	Total
	-0.467	1.684	0.699	1.882
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.271	2.256	2.250
y	2.256	-49.612	-0.004
z	2.250	-0.004	-46.734

Traceless
	x	y	z
x	3.901	2.256	2.250
y	2.256	-4.109	-0.004
z	2.250	-0.004	0.208

Polar
3z²-r²	0.415
x²-y²	5.340
xy	2.256
xz	2.250
yz	-0.004

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

	x	y	z
x	11.924	-0.819	-0.133
y	-0.819	11.389	0.435
z	-0.133	0.435	8.129

<r²> (average value of r²) Å²

<r²>	185.203
(<r²>)^1/2	13.609

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

using model chemistry: B3LYP/CEP-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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All results from a given calculation for C5H12S (2-Butanethiol, 3-methyl-)

using model chemistry: B3LYP/CEP-31G*

States and conformations

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