CCCBDB calculation results Page

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

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-592.757075
Energy at 298.15K	-592.769803
Nuclear repulsion energy	308.765404

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3055	3038	23.72
2	A	3054	3037	25.67
3	A	3051	3034	33.79
4	A	3035	3018	54.58
5	A	3031	3014	27.45
6	A	3025	3009	0.53
7	A	3012	2995	8.19
8	A	2979	2962	17.27
9	A	2976	2960	27.01
10	A	2971	2954	11.51
11	A	2969	2953	2.55
12	A	2373	2360	51.11
13	A	1548	1539	4.34
14	A	1537	1528	6.70
15	A	1531	1522	19.78
16	A	1523	1515	2.00
17	A	1521	1513	3.02
18	A	1517	1508	1.96
19	A	1435	1427	2.87
20	A	1426	1418	16.58
21	A	1413	1405	4.95
22	A	1364	1357	0.15
23	A	1335	1327	1.10
24	A	1321	1314	1.69
25	A	1227	1221	28.04
26	A	1178	1172	3.69
27	A	1166	1159	20.96
28	A	1110	1104	1.42
29	A	1060	1054	5.42
30	A	1023	1018	9.22
31	A	979	973	6.28
32	A	958	952	0.20
33	A	937	932	0.57
34	A	880	875	4.17
35	A	841	836	3.15
36	A	750	746	5.77
37	A	628	624	6.76
38	A	463	460	0.67
39	A	397	394	0.60
40	A	355	353	0.24
41	A	349	347	0.39
42	A	319	317	2.93
43	A	249	248	1.77
44	A	241	240	0.83
45	A	234	232	0.15
46	A	205	204	3.13
47	A	154	153	19.54
48	A	64	64	2.79

Unscaled Zero Point Vibrational Energy (zpe) 34382.3 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 34193.2 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 BLYP/3-21G

A	B	C
0.11887	0.06694	0.04576

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

Geometric Data calculated at BLYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.154	-1.694	0.109
H2	-2.031	-2.130	-0.399
H3	-0.268	-2.298	-0.138
H4	-1.320	-1.751	1.199
C5	0.506	1.918	-0.055
H6	-0.343	2.555	0.245
H7	1.413	2.319	0.428
H8	0.635	1.980	-1.147
S9	1.841	-0.608	-0.100
H10	2.748	0.247	0.510
C11	0.257	0.452	0.370
H12	0.148	0.368	1.463
C13	-0.970	-0.209	-0.326
H14	-0.797	-0.173	-1.418
C15	-2.276	0.584	0.002
H16	-2.439	0.613	1.094
H17	-2.238	1.617	-0.378
H18	-3.140	0.080	-0.461

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.1029	1.1004	1.1042	3.9785	4.3282	4.7742	4.2754	3.1926	4.3770	2.5819	2.7897	1.5587	2.1849	2.5419	2.8187	3.5177	2.7237
H2	1.1029		1.7901	1.7896	4.7892	5.0211	5.6859	4.9555	4.1706	5.4144	3.5343	3.8018	2.1952	2.5279	2.7544	3.1493	3.7523	2.4736
H3	1.1004	1.7901		1.7872	4.2869	4.8688	4.9454	4.4874	2.7025	3.9994	2.8457	3.1376	2.2121	2.5369	3.5155	3.8349	4.3891	3.7431
H4	1.1042	1.7896	1.7872		4.2853	4.5173	4.9621	4.8214	3.6034	4.5844	2.8333	2.5914	2.1971	3.1003	2.7925	2.6174	3.8300	3.0697
C5	3.9785	4.7892	4.2869	4.2853		1.1032	1.1024	1.1016	2.8569	2.8524	1.5458	2.1980	2.6032	2.8151	3.0857	3.4203	2.7795	4.1035
H6	4.3282	5.0211	4.8688	4.5173	1.1032		1.7809	1.7954	3.8592	3.8668	2.1901	2.5507	2.8914	3.2264	2.7713	2.9814	2.2044	3.8013
H7	4.7742	5.6859	4.9454	4.9621	1.1024	1.7809		1.7886	3.0045	2.4660	2.1960	2.5445	3.5549	3.8071	4.0982	4.2652	3.8038	5.1509
H8	4.2754	4.9555	4.4874	4.8214	1.1016	1.7954	1.7886		3.0413	3.1964	2.1860	3.1058	2.8360	2.5996	3.4267	4.0426	2.9962	4.2816
S9	3.1926	4.1706	2.7025	3.6034	2.8569	3.8592	3.0045	3.0413		1.3884	1.9634	2.5024	2.8485	2.9807	4.2871	4.6083	4.6544	5.0414
H10	4.3770	5.4144	3.9994	4.5844	2.8524	3.8668	2.4660	3.1964	1.3884		2.5040	2.7719	3.8390	4.0575	5.0610	5.2331	5.2466	5.9705
C11	2.5819	3.5343	2.8457	2.8333	1.5458	2.1901	2.1960	2.1860	1.9634	2.5040		1.1014	1.5583	2.1671	2.5625	2.7962	2.8527	3.5170
H12	2.7897	3.8018	3.1376	2.5914	2.1980	2.5507	2.5445	3.1058	2.5024	2.7719	1.1014		2.1876	3.0793	2.8380	2.6248	3.2615	3.8207
C13	1.5587	2.1952	2.2121	2.1971	2.6032	2.8914	3.5549	2.8360	2.8485	3.8390	1.5583	2.1876		1.1054	1.5625	2.2025	2.2231	2.1931
H14	2.1849	2.5279	2.5369	3.1003	2.8151	3.2264	3.8071	2.5996	2.9807	4.0575	2.1671	3.0793	1.1054		2.1853	3.1019	2.5217	2.5433
C15	2.5419	2.7544	3.5155	2.7925	3.0857	2.7713	4.0982	3.4267	4.2871	5.0610	2.5625	2.8380	1.5625	2.1853		1.1042	1.1009	1.1029
H16	2.8187	3.1493	3.8349	2.6174	3.4203	2.9814	4.2652	4.0426	4.6083	5.2331	2.7962	2.6248	2.2025	3.1019	1.1042		1.7927	1.7873
H17	3.5177	3.7523	4.3891	3.8300	2.7795	2.2044	3.8038	2.9962	4.6544	5.2466	2.8527	3.2615	2.2231	2.5217	1.1009	1.7927		1.7840
H18	2.7237	2.4736	3.7431	3.0697	4.1035	3.8013	5.1509	4.2816	5.0414	5.9705	3.5170	3.8207	2.1931	2.5433	1.1029	1.7873	1.7840

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	111.854	C1	C13	H14	109.007
C1	C13	C15	109.058	H2	C1	H3	108.674
H2	C1	H4	108.363	H2	C1	C13	109.951
H3	C1	H4	108.329	H3	C1	C13	111.429
H4	C1	C13	110.020	C5	C11	S9	108.417
C5	C11	H12	111.149	C5	C11	C13	113.993
H6	C5	H7	107.692	H6	C5	H8	109.035
H6	C5	C11	110.422	H7	C5	H8	108.492
H7	C5	C11	110.938	H8	C5	C11	110.190
S9	C11	H12	106.025	S9	C11	C13	107.407
H10	S9	C11	95.127	C11	C13	H14	107.679
C11	C13	C15	110.391	H12	C11	C13	109.469
C13	C15	H16	110.181	C13	C15	H17	112.005
C13	C15	H18	109.528	H14	C13	C15	108.788
H16	C15	H17	108.779	H16	C15	H18	108.155
H17	C15	H18	108.092

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.507
2	H	0.173
3	H	0.206
4	H	0.173
5	C	-0.510
6	H	0.189
7	H	0.180
8	H	0.197
9	S	-0.021
10	H	0.059
11	C	-0.366
12	H	0.208
13	C	-0.202
14	H	0.189
15	C	-0.502
16	H	0.174
17	H	0.179
18	H	0.181

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

	x	y	z	Total
	-1.175	1.607	0.734	2.122
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.425	3.059	1.988
y	3.059	-48.244	0.605
z	1.988	0.605	-48.264

Traceless
	x	y	z
x	0.829	3.059	1.988
y	3.059	-0.400	0.605
z	1.988	0.605	-0.429

Polar
3z²-r²	-0.858
x²-y²	0.820
xy	3.059
xz	1.988
yz	0.605

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	259.838
(<r²>)^1/2	16.119

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

using model chemistry: BLYP/3-21G

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: BLYP/3-21G

States and conformations

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