CCCBDB calculation results Page

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

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-596.076547
Energy at 298.15K	-596.089383
HF Energy	-596.076547
Nuclear repulsion energy	315.572609

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 TPSSh/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3103	3005	30.09
2	A	3099	3001	34.28
3	A	3099	3000	30.15
4	A	3087	2989	33.03
5	A	3084	2987	60.94
6	A	3078	2981	1.32
7	A	3033	2936	28.68
8	A	3025	2929	21.26
9	A	3021	2925	26.04
10	A	3017	2922	17.52
11	A	3002	2907	3.34
12	A	2682	2597	8.03
13	A	1526	1478	3.00
14	A	1514	1466	3.20
15	A	1509	1461	17.81
16	A	1501	1453	1.25
17	A	1498	1451	3.88
18	A	1495	1447	1.05
19	A	1427	1382	4.04
20	A	1414	1370	7.81
21	A	1404	1360	2.40
22	A	1375	1332	0.58
23	A	1344	1301	0.71
24	A	1319	1277	3.18
25	A	1244	1205	23.23
26	A	1195	1157	2.31
27	A	1176	1139	9.02
28	A	1145	1109	0.48
29	A	1079	1045	1.59
30	A	1030	998	9.02
31	A	979	948	1.98
32	A	963	933	0.50
33	A	924	894	0.60
34	A	916	887	1.77
35	A	887	859	2.32
36	A	780	755	3.01
37	A	678	656	2.81
38	A	461	447	0.40
39	A	389	377	0.76
40	A	358	346	0.20
41	A	343	333	0.15
42	A	320	309	1.19
43	A	245	237	7.32
44	A	238	230	1.96
45	A	218	211	0.39
46	A	208	202	5.77
47	A	186	180	1.28
48	A	63	61	0.77

Unscaled Zero Point Vibrational Energy (zpe) 34839.2 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 33734.8 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 TPSSh/cc-pVTZ

A	B	C
0.12272	0.07085	0.04799

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.152	-1.656	0.122
H2	-2.034	-2.074	-0.368
H3	-0.296	-2.286	-0.125
H4	-1.309	-1.714	1.204
C5	0.537	1.879	-0.035
H6	-0.277	2.515	0.322
H7	1.464	2.250	0.405
H8	0.613	1.983	-1.120
S9	1.758	-0.614	-0.108
H10	2.677	0.164	0.490
C11	0.298	0.421	0.354
H12	0.179	0.343	1.438
C13	-0.942	-0.202	-0.315
H14	-0.772	-0.186	-1.397
C15	-2.203	0.619	-0.012
H16	-2.364	0.707	1.067
H17	-2.156	1.625	-0.432
H18	-3.078	0.123	-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		1.0925	1.0910	1.0940	3.9215	4.2674	4.7103	4.2309	3.0999	4.2561	2.5439	2.7384	1.5335	2.1485	2.5103	2.8187	3.4758	2.6813
H2	1.0925		1.7677	1.7679	4.7279	4.9631	5.6160	4.9023	4.0723	5.2866	3.4911	3.7419	2.1687	2.4939	2.7221	3.1465	3.7019	2.4334
H3	1.0910	1.7677		1.7657	4.2491	4.8226	4.8949	4.4766	2.6493	3.9020	2.8128	3.0952	2.1906	2.5012	3.4773	3.8280	4.3415	3.6931
H4	1.0940	1.7679	1.7657		4.2255	4.4420	4.9037	4.7705	3.5128	4.4643	2.8038	2.5492	2.1743	3.0640	2.7789	2.6443	3.8132	3.0332
C5	3.9215	4.7279	4.2491	4.2255		1.0928	1.0916	1.0921	2.7770	2.7928	1.5284	2.1590	2.5682	2.7989	3.0162	3.3174	2.7331	4.0390
H6	4.2674	4.9631	4.8226	4.4420	1.0928		1.7632	1.7762	3.7572	3.7794	2.1722	2.4849	2.8690	3.2405	2.7240	2.8607	2.2116	3.7617
H7	4.7103	5.6160	4.8949	4.9037	1.0916	1.7632		1.7664	2.9241	2.4144	2.1702	2.5220	3.5100	3.7661	4.0358	4.1809	3.7675	5.0862
H8	4.2309	4.9023	4.4766	4.7705	1.0921	1.7762	1.7664		3.0123	3.1872	2.1705	3.0696	2.7994	2.5881	3.3193	3.9079	2.8750	4.1887
S9	3.0999	4.0723	2.6493	3.5128	2.7770	3.7572	2.9241	3.0123		1.3445	1.8483	2.4086	2.7391	2.8713	4.1500	4.4852	4.5201	4.9028
H10	4.2561	5.2866	3.9020	4.4643	2.7928	3.7794	2.4144	3.1872	1.3445		2.3972	2.6788	3.7257	3.9471	4.9277	5.1036	5.1322	5.8298
C11	2.5439	3.4911	2.8128	2.8038	1.5284	2.1722	2.1702	2.1705	1.8483	2.3972		1.0934	1.5403	2.1404	2.5359	2.7706	2.8438	3.4805
H12	2.7384	3.7419	3.0952	2.5492	2.1590	2.4849	2.5220	3.0696	2.4086	2.6788	1.0934		2.1508	3.0372	2.8028	2.5957	3.2543	3.7653
C13	1.5335	2.1687	2.1906	2.1743	2.5682	2.8690	3.5100	2.7994	2.7391	3.7257	1.5403	2.1508		1.0960	1.5351	2.1808	2.1961	2.1639
H14	2.1485	2.4939	2.5012	3.0640	2.7989	3.2405	3.7661	2.5881	2.8713	3.9471	2.1404	3.0372	1.0960		2.1486	3.0666	2.4754	2.5164
C15	2.5103	2.7221	3.4773	2.7789	3.0162	2.7240	4.0358	3.3193	4.1500	4.9277	2.5359	2.8028	1.5351	2.1486		1.0942	1.0909	1.0922
H16	2.8187	3.1465	3.8280	2.6443	3.3174	2.8607	4.1809	3.9079	4.4852	5.1036	2.7706	2.5957	2.1808	3.0666	1.0942		1.7696	1.7652
H17	3.4758	3.7019	4.3415	3.8132	2.7331	2.2116	3.7675	2.8750	4.5201	5.1322	2.8438	3.2543	2.1961	2.4754	1.0909	1.7696		1.7628
H18	2.6813	2.4334	3.6931	3.0332	4.0390	3.7617	5.0862	4.1887	4.9028	5.8298	3.4805	3.7653	2.1639	2.5164	1.0922	1.7652	1.7628

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	111.704	C1	C13	H14	108.441
C1	C13	C15	109.785	H2	C1	H3	108.112
H2	C1	H4	107.904	H2	C1	C13	110.217
H3	C1	H4	107.825	H3	C1	C13	112.066
H4	C1	C13	110.577	C5	C11	S9	110.290
C5	C11	H12	109.762	C5	C11	C13	113.624
H6	C5	H7	107.645	H6	C5	H8	108.769
H6	C5	C11	110.839	H7	C5	H8	107.982
H7	C5	C11	110.746	H8	C5	C11	110.750
S9	C11	H12	107.114	S9	C11	C13	107.513
H10	S9	C11	96.032	C11	C13	H14	107.360
C11	C13	C15	111.086	H12	C11	C13	108.302
C13	C15	H16	110.967	C13	C15	H17	112.404
C13	C15	H18	109.754	H14	C13	C15	108.343
H16	C15	H17	108.166	H16	C15	H18	107.676
H17	C15	H18	107.706

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.209
2	H	0.064
3	H	0.086
4	H	0.063
5	C	-0.216
6	H	0.071
7	H	0.072
8	H	0.084
9	S	-0.184
10	H	0.069
11	C	-0.022
12	H	0.081
13	C	-0.009
14	H	0.069
15	C	-0.225
16	H	0.064
17	H	0.073
18	H	0.070

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

	x	y	z	Total
	-0.966	1.293	0.502	1.690
CHELPG
AIM
ESP

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	13.796	-0.279	0.022
y	-0.279	12.393	0.184
z	0.022	0.184	9.705

<r²> (average value of r²) Å²

<r²>	249.707
(<r²>)^1/2	15.802

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

using model chemistry: TPSSh/cc-pVTZ

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: TPSSh/cc-pVTZ

States and conformations

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