CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-44.239093
Energy at 298.15K	-44.252335
Nuclear repulsion energy	143.963702

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 HF/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3314	2987	60.01
2	A	3309	2983	86.06
3	A	3301	2975	92.36
4	A	3289	2965	73.19
5	A	3286	2962	162.39
6	A	3271	2949	2.22
7	A	3268	2946	12.44
8	A	3226	2908	9.22
9	A	3214	2897	43.69
10	A	3205	2889	74.71
11	A	3199	2883	32.82
12	A	2706	2440	60.31
13	A	1658	1495	4.25
14	A	1643	1481	20.12
15	A	1641	1479	9.76
16	A	1632	1471	3.33
17	A	1629	1468	3.95
18	A	1624	1464	3.39
19	A	1572	1417	8.01
20	A	1564	1410	7.91
21	A	1554	1401	4.28
22	A	1520	1370	1.10
23	A	1478	1332	0.72
24	A	1447	1305	2.65
25	A	1373	1237	48.45
26	A	1315	1185	5.06
27	A	1292	1165	14.44
28	A	1249	1126	1.82
29	A	1185	1068	4.02
30	A	1136	1024	13.26
31	A	1083	976	2.55
32	A	1057	953	0.19
33	A	1026	925	1.34
34	A	994	896	3.83
35	A	939	846	7.48
36	A	839	756	6.13
37	A	705	636	13.89
38	A	504	454	1.47
39	A	432	389	0.82
40	A	393	355	0.60
41	A	379	342	0.31
42	A	350	316	2.78
43	A	268	242	2.16
44	A	243	219	2.58
45	A	238	214	0.76
46	A	208	188	1.92
47	A	178	161	30.05
48	A	62	56	3.57

Unscaled Zero Point Vibrational Energy (zpe) 37498.2 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 33800.9 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 HF/CEP-31G

A	B	C
0.12024	0.06780	0.04636

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

Geometric Data calculated at HF/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.409	-1.417	0.121
H2	-2.391	-1.520	-0.342
H3	-0.819	-2.289	-0.146
H4	-1.549	-1.424	1.204
C5	1.318	1.462	-0.021
H6	0.752	2.293	0.399
H7	2.326	1.517	0.386
H8	1.381	1.595	-1.100
S9	1.790	-1.322	-0.223
H10	2.932	-0.902	0.384
C11	0.649	0.115	0.328
H12	0.549	0.021	1.407
C13	-0.743	-0.094	-0.334
H14	-0.597	-0.130	-1.414
C15	-1.690	1.091	-0.009
H16	-1.789	1.229	1.069
H17	-1.347	2.028	-0.442
H18	-2.684	0.889	-0.409

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0902	1.0865	1.0921	3.9683	4.3023	4.7574	4.2839	3.2191	4.3802	2.5743	2.7487	1.5492	2.1617	2.5266	2.8361	3.4914	2.6878
H2	1.0902		1.7605	1.7634	4.7701	4.9965	5.6575	4.9509	4.1872	5.4081	3.5163	3.7519	2.1793	2.5102	2.7237	3.1482	3.7002	2.4283
H3	1.0865	1.7605		1.7618	4.3191	4.8742	4.9661	4.5649	2.7836	4.0348	2.8566	3.1014	2.2038	2.5133	3.4928	3.8463	4.3595	3.6943
H4	1.0921	1.7634	1.7618		4.2484	4.4447	4.9328	4.7969	3.6319	4.5851	2.8224	2.5551	2.1870	3.0719	2.7960	2.6673	3.8301	3.0406
C5	3.9683	4.7701	4.3191	4.2484		1.0892	1.0891	1.0891	2.8312	2.8919	1.5441	2.1697	2.6015	2.8536	3.0310	3.3011	2.7570	4.0610
H6	4.3023	4.9965	4.8742	4.4447	1.0892		1.7555	1.7693	3.8118	3.8683	2.1812	2.4938	2.9104	3.3133	2.7524	2.8352	2.2769	3.7983
H7	4.7574	5.6575	4.9661	4.9328	1.0891	1.7555		1.7631	2.9524	2.4938	2.1867	2.5373	3.5405	3.8078	4.0586	4.1819	3.8007	5.1117
H8	4.2839	4.9509	4.5649	4.7969	1.0891	1.7693	1.7631		3.0734	3.2934	2.1832	3.0750	2.8203	2.6437	3.2984	3.8593	2.8404	4.1835
S9	3.2191	4.1872	2.7836	3.6319	2.8312	3.8118	2.9524	3.0734		1.3602	1.9157	2.4487	2.8167	2.9216	4.2400	4.5810	4.5951	4.9938
H10	4.3802	5.4081	4.0348	4.5851	2.8919	3.8683	2.4938	3.2934	1.3602		2.5004	2.7525	3.8310	4.0356	5.0494	5.2255	5.2525	5.9483
C11	2.5743	3.5163	2.8566	2.8224	1.5441	2.1812	2.1867	2.1832	1.9157	2.5004		1.0874	1.5554	2.1559	2.5570	2.7813	2.8704	3.5002
H12	2.7487	3.7519	3.1014	2.5551	2.1697	2.4938	2.5373	3.0750	2.4487	2.7525	1.0874		2.1708	3.0486	2.8576	2.6537	3.3235	3.8086
C13	1.5492	2.1793	2.2038	2.1870	2.6015	2.9104	3.5405	2.8203	2.8167	3.8310	1.5554	2.1708		1.0908	1.5516	2.1944	2.2099	2.1774
H14	2.1617	2.5102	2.5133	3.0719	2.8536	3.3133	3.8078	2.6437	2.9216	4.0356	2.1559	3.0486	1.0908		2.1587	3.0721	2.4837	2.5309
C15	2.5266	2.7237	3.4928	2.7960	3.0310	2.7524	4.0586	3.2984	4.2400	5.0494	2.5570	2.8576	1.5516	2.1587		1.0921	1.0880	1.0898
H16	2.8361	3.1482	3.8463	2.6673	3.3011	2.8352	4.1819	3.8593	4.5810	5.2255	2.7813	2.6537	2.1944	3.0721	1.0921		1.7659	1.7613
H17	3.4914	3.7002	4.3595	3.8301	2.7570	2.2769	3.8007	2.8404	4.5951	5.2525	2.8704	3.3235	2.2099	2.4837	1.0880	1.7659		1.7562
H18	2.6878	2.4283	3.6943	3.0406	4.0610	3.7983	5.1117	4.1835	4.9938	5.9483	3.5002	3.8086	2.1774	2.5309	1.0898	1.7613	1.7562

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	112.027	C1	C13	H14	108.691
C1	C13	C15	109.138	H2	C1	H3	107.963
H2	C1	H4	107.816	H2	C1	C13	110.097
H3	C1	H4	107.939	H3	C1	C13	112.279
H4	C1	C13	110.596	C5	C11	S9	109.369
C5	C11	H12	109.865	C5	C11	C13	114.138
H6	C5	H7	107.392	H6	C5	H8	108.636
H6	C5	C11	110.672	H7	C5	H8	108.081
H7	C5	C11	111.106	H8	C5	C11	110.832
S9	C11	H12	105.938	S9	C11	C13	108.029
H10	S9	C11	98.079	C11	C13	H14	107.822
C11	C13	C15	110.763	H12	C11	C13	109.167
C13	C15	H16	111.012	C13	C15	H17	112.504
C13	C15	H18	109.806	H14	C13	C15	108.301
H16	C15	H17	108.189	H16	C15	H18	107.654
H17	C15	H18	107.494

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.338
2	H	0.117
3	H	0.144
4	H	0.084
5	C	-0.261
6	H	0.111
7	H	0.128
8	H	0.119
9	S	-0.009
10	H	0.005
11	C	-0.380
12	H	0.142
13	C	0.072
14	H	0.106
15	C	-0.381
16	H	0.090
17	H	0.123
18	H	0.128

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

	x	y	z	Total
	-0.586	2.090	0.994	2.387
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.671	2.915	2.845
y	2.915	-51.377	-0.541
z	2.845	-0.541	-47.819

Traceless
	x	y	z
x	3.927	2.915	2.845
y	2.915	-4.632	-0.541
z	2.845	-0.541	0.704

Polar
3z²-r²	1.408
x²-y²	5.706
xy	2.915
xz	2.845
yz	-0.541

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

	x	y	z
x	11.301	-1.087	-0.050
y	-1.087	10.502	0.619
z	-0.050	0.619	7.636

<r²> (average value of r²) Å²

<r²>	186.560
(<r²>)^1/2	13.659

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

using model chemistry: HF/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: HF/CEP-31G

States and conformations

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