CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-593.944317
Energy at 298.15K	-593.957670
HF Energy	-593.944317
Nuclear repulsion energy	316.315564

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3248	2944	29.95
2	A	3245	2941	45.57
3	A	3235	2932	51.72
4	A	3228	2926	43.96
5	A	3220	2919	82.04
6	A	3208	2908	1.49
7	A	3187	2888	20.87
8	A	3170	2873	22.74
9	A	3161	2865	38.77
10	A	3155	2859	16.83
11	A	3146	2852	4.03
12	A	2861	2593	6.27
13	A	1639	1486	2.48
14	A	1623	1471	9.07
15	A	1622	1470	11.86
16	A	1611	1460	2.57
17	A	1610	1459	2.83
18	A	1604	1454	1.17
19	A	1551	1405	4.63
20	A	1540	1396	5.13
21	A	1531	1388	2.48
22	A	1510	1369	1.28
23	A	1470	1332	0.49
24	A	1438	1304	4.00
25	A	1368	1240	29.25
26	A	1294	1172	2.52
27	A	1278	1159	7.60
28	A	1237	1121	0.96
29	A	1167	1058	2.90
30	A	1118	1013	7.31
31	A	1064	965	1.11
32	A	1038	941	0.08
33	A	1006	911	0.49
34	A	982	891	1.77
35	A	973	881	2.98
36	A	843	764	2.82
37	A	739	670	3.43
38	A	508	461	0.42
39	A	434	394	0.51
40	A	400	363	0.12
41	A	386	350	0.16
42	A	357	324	1.17
43	A	276	250	1.00
44	A	255	231	3.45
45	A	245	222	0.33
46	A	210	191	1.22
47	A	188	170	13.40
48	A	61	55	1.85

Unscaled Zero Point Vibrational Energy (zpe) 37118.1 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 33643.9 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/Def2TZVPP

A	B	C
0.12363	0.07056	0.04803

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.232	-1.628	0.126
H2	-2.140	-1.995	-0.337
H3	-0.434	-2.304	-0.145
H4	-1.363	-1.687	1.201
C5	0.595	1.855	-0.025
H6	-0.183	2.510	0.344
H7	1.527	2.192	0.410
H8	0.667	1.974	-1.098
S9	1.767	-0.638	-0.106
H10	2.725	0.112	0.417
C11	0.315	0.401	0.344
H12	0.206	0.328	1.419
C13	-0.959	-0.185	-0.309
H14	-0.800	-0.183	-1.384
C15	-2.202	0.665	-0.019
H16	-2.356	0.778	1.049
H17	-2.143	1.651	-0.455
H18	-3.084	0.187	-0.425

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0830	1.0798	1.0851	3.9358	4.2744	4.7208	4.2520	3.1662	4.3321	2.5610	2.7506	1.5316	2.1340	2.4939	2.8119	3.4527	2.6517
H2	1.0830		1.7444	1.7499	4.7323	4.9581	5.6152	4.9202	4.1420	5.3546	3.4972	3.7388	2.1609	2.4848	2.6789	3.1071	3.6473	2.3788
H3	1.0798	1.7444		1.7480	4.2858	4.8448	4.9363	4.5191	2.7604	4.0163	2.8492	3.1278	2.1889	2.4835	3.4573	3.8233	4.3194	3.6480
H4	1.0851	1.7499	1.7480		4.2288	4.4433	4.9019	4.7764	3.5504	4.5347	2.8130	2.5634	2.1679	3.0434	2.7793	2.6620	3.8074	3.0202
C5	3.9358	4.7323	4.2858	4.2288		1.0811	1.0820	1.0828	2.7561	2.7872	1.5255	2.1366	2.5801	2.8189	3.0391	3.3193	2.7794	4.0595
H6	4.2744	4.9581	4.8448	4.4433	1.0811		1.7396	1.7575	3.7298	3.7689	2.1662	2.4623	2.8795	3.2583	2.7590	2.8667	2.2852	3.7959
H7	4.7208	5.6152	4.9363	4.9019	1.0820	1.7396		1.7497	2.8871	2.4005	2.1634	2.4976	3.5138	3.7779	4.0518	4.1811	3.8093	5.0972
H8	4.2520	4.9202	4.5191	4.7764	1.0828	1.7575	1.7497		3.0034	3.1621	2.1629	3.0426	2.8158	2.6241	3.3326	3.8958	2.9008	4.2093
S9	3.1662	4.1420	2.7604	3.5504	2.7561	3.7298	2.8871	3.0034		1.3244	1.8415	2.3868	2.7706	2.9036	4.1778	4.5094	4.5444	4.9314
H10	4.3321	5.3546	4.0163	4.5347	2.7872	3.7689	2.4005	3.1621	1.3244		2.4282	2.7198	3.7663	3.9693	4.9764	5.1627	5.1795	5.8704
C11	2.5610	3.4972	2.8492	2.8130	1.5255	2.1662	2.1634	2.1629	1.8415	2.4282		1.0827	1.5470	2.1379	2.5562	2.7877	2.8712	3.4920
H12	2.7506	3.7388	3.1278	2.5634	2.1366	2.4623	2.4976	3.0426	2.3868	2.7198	1.0827		2.1458	3.0212	2.8240	2.6264	3.2831	3.7742
C13	1.5316	2.1609	2.1889	2.1679	2.5801	2.8795	3.5138	2.8158	2.7706	3.7663	1.5470	2.1458		1.0866	1.5332	2.1733	2.1898	2.1610
H14	2.1340	2.4848	2.4835	3.0434	2.8189	3.2583	3.7779	2.6241	2.9036	3.9693	2.1379	3.0212	1.0866		2.1318	3.0434	2.4552	2.5046
C15	2.4939	2.6789	3.4573	2.7793	3.0391	2.7590	4.0518	3.3326	4.1778	4.9764	2.5562	2.8240	1.5332	2.1318		1.0853	1.0798	1.0830
H16	2.8119	3.1071	3.8233	2.6620	3.3193	2.8667	4.1811	3.8958	4.5094	5.1627	2.7877	2.6264	2.1733	3.0434	1.0853		1.7523	1.7479
H17	3.4527	3.6473	4.3194	3.8074	2.7794	2.2852	3.8093	2.9008	4.5444	5.1795	2.8712	3.2831	2.1898	2.4552	1.0798	1.7523		1.7405
H18	2.6517	2.3788	3.6480	3.0202	4.0595	3.7959	5.0972	4.2093	4.9314	5.8704	3.4920	3.7742	2.1610	2.5046	1.0830	1.7479	1.7405

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	112.588	C1	C13	H14	107.986
C1	C13	C15	108.926	H2	C1	H3	107.516
H2	C1	H4	107.638	H2	C1	C13	110.303
H3	C1	H4	107.688	H3	C1	C13	112.757
H4	C1	C13	110.739	C5	C11	S9	109.525
C5	C11	H12	108.822	C5	C11	C13	114.224
H6	C5	H7	107.064	H6	C5	H8	108.619
H6	C5	C11	111.266	H7	C5	H8	107.848
H7	C5	C11	110.984	H8	C5	C11	110.905
S9	C11	H12	106.510	S9	C11	C13	109.395
H10	S9	C11	98.855	C11	C13	H14	107.251
C11	C13	C15	112.176	H12	C11	C13	108.072
C13	C15	H16	111.036	C13	C15	H17	112.716
C13	C15	H18	110.198	H14	C13	C15	107.704
H16	C15	H17	108.064	H16	C15	H18	107.433
H17	C15	H18	107.175

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.201
2	H	0.057
3	H	0.077
4	H	0.047
5	C	-0.208
6	H	0.057
7	H	0.058
8	H	0.066
9	S	-0.172
10	H	0.057
11	C	0.058
12	H	0.039
13	C	0.087
14	H	0.022
15	C	-0.227
16	H	0.054
17	H	0.064
18	H	0.066

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

	x	y	z	Total
	-0.967	1.338	0.636	1.769
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.668	2.575	1.930
y	2.575	-49.041	0.765
z	1.930	0.765	-48.324

Traceless
	x	y	z
x	1.014	2.575	1.930
y	2.575	-1.045	0.765
z	1.930	0.765	0.031

Polar
3z²-r²	0.061
x²-y²	1.373
xy	2.575
xz	1.930
yz	0.765

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

	x	y	z
x	12.902	-0.330	-0.016
y	-0.330	11.568	0.187
z	-0.016	0.187	9.403

<r²> (average value of r²) Å²

<r²>	249.804
(<r²>)^1/2	15.805

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

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP

States and conformations

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