CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-593.946292
Energy at 298.15K	-593.959663
Nuclear repulsion energy	316.111087

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3244	2953	29.96
2	A	3241	2951	46.03
3	A	3232	2942	49.61
4	A	3225	2936	42.80
5	A	3217	2929	80.94
6	A	3205	2917	1.42
7	A	3186	2900	17.65
8	A	3167	2884	21.93
9	A	3158	2875	39.50
10	A	3152	2869	16.56
11	A	3144	2862	3.61
12	A	2857	2601	5.07
13	A	1639	1492	2.38
14	A	1623	1477	7.74
15	A	1622	1476	12.89
16	A	1611	1467	2.24
17	A	1610	1465	3.06
18	A	1604	1460	1.15
19	A	1550	1411	4.54
20	A	1540	1402	5.31
21	A	1531	1393	2.36
22	A	1510	1375	1.24
23	A	1470	1338	0.48
24	A	1438	1309	4.02
25	A	1366	1244	31.34
26	A	1294	1178	2.39
27	A	1278	1164	8.44
28	A	1236	1125	0.89
29	A	1167	1063	2.93
30	A	1118	1017	7.75
31	A	1064	969	1.19
32	A	1038	945	0.10
33	A	1006	915	0.50
34	A	982	894	1.93
35	A	968	881	2.79
36	A	843	767	3.09
37	A	737	671	4.15
38	A	508	462	0.47
39	A	434	395	0.51
40	A	400	364	0.12
41	A	385	351	0.15
42	A	357	325	1.19
43	A	275	250	1.01
44	A	254	232	3.07
45	A	245	223	0.32
46	A	210	191	1.09
47	A	185	169	13.43
48	A	62	56	1.82

Unscaled Zero Point Vibrational Energy (zpe) 37091.1 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 33767.7 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/aug-cc-pVTZ

A	B	C
0.12356	0.07044	0.04795

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.210	-1.639	0.141
H2	-2.104	-2.022	-0.336
H3	-0.394	-2.305	-0.103
H4	-1.363	-1.684	1.215
C5	0.558	1.862	-0.012
H6	-0.229	2.497	0.371
H7	1.491	2.210	0.413
H8	0.614	1.989	-1.087
S9	1.767	-0.623	-0.117
H10	2.705	0.131	0.447
C11	0.309	0.401	0.352
H12	0.200	0.317	1.426
C13	-0.947	-0.200	-0.310
H14	-0.777	-0.207	-1.384
C15	-2.190	0.653	-0.036
H16	-2.354	0.773	1.031
H17	-2.123	1.637	-0.478
H18	-3.067	0.170	-0.450

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0835	1.0807	1.0856	3.9249	4.2568	4.7099	4.2426	3.1562	4.3068	2.5520	2.7325	1.5311	2.1367	2.4990	2.8143	3.4568	2.6593
H2	1.0835		1.7479	1.7521	4.7198	4.9433	5.6030	4.9032	4.1220	5.3263	3.4880	3.7266	2.1586	2.4806	2.6933	3.1218	3.6619	2.3973
H3	1.0807	1.7479		1.7501	4.2755	4.8285	4.9205	4.5200	2.7396	3.9804	2.8331	3.0938	2.1865	2.4884	3.4610	3.8215	4.3206	3.6591
H4	1.0856	1.7521	1.7501		4.2151	4.4128	4.8937	4.7642	3.5636	4.5199	2.8084	2.5481	2.1682	3.0462	2.7760	2.6554	3.8038	3.0183
C5	3.9249	4.7198	4.2755	4.2151		1.0824	1.0824	1.0834	2.7646	2.7948	1.5258	2.1404	2.5700	2.8182	3.0025	3.2799	2.7305	4.0244
H6	4.2568	4.9433	4.8285	4.4128	1.0824		1.7442	1.7592	3.7358	3.7696	2.1640	2.4589	2.8727	3.2695	2.7222	2.8146	2.2463	3.7603
H7	4.7099	5.6030	4.9205	4.8937	1.0824	1.7442		1.7516	2.8952	2.4077	2.1617	2.5045	3.5034	3.7701	4.0216	4.1509	3.7654	5.0673
H8	4.2426	4.9032	4.5200	4.7642	1.0834	1.7592	1.7516		3.0157	3.1902	2.1646	3.0464	2.7986	2.6164	3.2790	3.8436	2.8251	4.1548
S9	3.1562	4.1220	2.7396	3.5636	2.7646	3.7358	2.8952	3.0157		1.3284	1.8422	2.3915	2.7536	2.8729	4.1583	4.5003	4.5128	4.9099
H10	4.3068	5.3263	3.9804	4.5199	2.7948	3.7696	2.4077	3.1902	1.3284		2.4126	2.6953	3.7438	3.9484	4.9457	5.1328	5.1404	5.8408
C11	2.5520	3.4880	2.8331	2.8084	1.5258	2.1640	2.1617	2.1646	1.8422	2.4126		1.0829	1.5417	2.1357	2.5412	2.7736	2.8510	3.4773
H12	2.7325	3.7266	3.0938	2.5481	2.1404	2.4589	2.5045	3.0464	2.3915	2.6953	1.0829		2.1444	3.0208	2.8216	2.6248	3.2806	3.7701
C13	1.5311	2.1586	2.1865	2.1682	2.5700	2.8727	3.5034	2.7986	2.7536	3.7438	1.5417	2.1444		1.0868	1.5322	2.1740	2.1872	2.1565
H14	2.1367	2.4806	2.4884	3.0462	2.8182	3.2695	3.7701	2.6164	2.8729	3.9484	2.1357	3.0208	1.0868		2.1332	3.0457	2.4549	2.5011
C15	2.4990	2.6933	3.4610	2.7760	3.0025	2.7222	4.0216	3.2790	4.1583	4.9457	2.5412	2.8216	1.5322	2.1332		1.0859	1.0811	1.0833
H16	2.8143	3.1218	3.8215	2.6554	3.2799	2.8146	4.1509	3.8436	4.5003	5.1328	2.7736	2.6248	2.1740	3.0457	1.0859		1.7543	1.7502
H17	3.4568	3.6619	4.3206	3.8038	2.7305	2.2463	3.7654	2.8251	4.5128	5.1404	2.8510	3.2806	2.1872	2.4549	1.0811	1.7543		1.7447
H18	2.6593	2.3973	3.6591	3.0183	4.0244	3.7603	5.0673	4.1548	4.9099	5.8408	3.4773	3.7701	2.1565	2.5011	1.0833	1.7502	1.7447

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	112.306	C1	C13	H14	108.210
C1	C13	C15	109.334	H2	C1	H3	107.731
H2	C1	H4	107.744	H2	C1	C13	110.117
H3	C1	H4	107.776	H3	C1	C13	112.538
H4	C1	C13	110.759	C5	C11	S9	109.985
C5	C11	H12	109.084	C5	C11	C13	113.823
H6	C5	H7	107.354	H6	C5	H8	108.631
H6	C5	C11	110.989	H7	C5	H8	107.947
H7	C5	C11	110.811	H8	C5	C11	110.977
S9	C11	H12	106.794	S9	C11	C13	108.602
H10	S9	C11	97.776	C11	C13	H14	107.424
C11	C13	C15	111.528	H12	C11	C13	108.305
C13	C15	H16	111.134	C13	C15	H17	112.498
C13	C15	H18	109.894	H14	C13	C15	107.869
H16	C15	H17	108.106	H16	C15	H18	107.584
H17	C15	H18	107.431

Electronic energy levels

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

Number	Element	Mulliken
1	C	-1.136
2	H	0.257
3	H	0.299
4	H	0.253
5	C	-1.057
6	H	0.266
7	H	0.295
8	H	0.300
9	S	-0.524
10	H	-0.004
11	C	0.293
12	H	0.292
13	C	0.357
14	H	0.380
15	C	-1.073
16	H	0.271
17	H	0.278
18	H	0.252

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

	x	y	z	Total
	-1.034	1.366	0.637	1.827
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.858	2.640	1.906
y	2.640	-49.015	0.804
z	1.906	0.804	-48.458

Traceless
	x	y	z
x	0.878	2.640	1.906
y	2.640	-0.857	0.804
z	1.906	0.804	-0.021

Polar
3z²-r²	-0.043
x²-y²	1.157
xy	2.640
xz	1.906
yz	0.804

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

	x	y	z
x	13.366	-0.347	-0.066
y	-0.347	12.103	-0.005
z	-0.066	-0.005	10.115

<r²> (average value of r²) Å²

<r²>	250.164
(<r²>)^1/2	15.817

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

using model chemistry: HF/aug-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: HF/aug-cc-pVTZ

States and conformations

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