CCCBDB calculation results Page

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

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-593.913416
Energy at 298.15K	-593.926774
Nuclear repulsion energy	315.530125

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3252	2955	34.19
2	A	3248	2951	42.62
3	A	3240	2944	57.01
4	A	3232	2936	49.58
5	A	3225	2930	87.02
6	A	3212	2918	1.48
7	A	3197	2904	17.65
8	A	3172	2881	22.66
9	A	3163	2874	42.43
10	A	3156	2867	17.40
11	A	3153	2864	3.96
12	A	2869	2606	8.42
13	A	1640	1490	2.71
14	A	1623	1475	10.34
15	A	1622	1474	11.25
16	A	1611	1464	2.59
17	A	1609	1462	2.49
18	A	1604	1457	1.38
19	A	1549	1407	4.72
20	A	1539	1399	4.77
21	A	1531	1391	2.76
22	A	1511	1373	1.35
23	A	1468	1333	0.56
24	A	1437	1306	5.41
25	A	1370	1245	39.07
26	A	1294	1176	3.06
27	A	1276	1159	8.49
28	A	1238	1125	1.33
29	A	1169	1062	3.41
30	A	1119	1016	7.77
31	A	1064	967	1.01
32	A	1038	943	0.11
33	A	1005	913	0.60
34	A	984	894	2.10
35	A	973	884	4.87
36	A	844	766	3.50
37	A	737	669	5.37
38	A	508	462	0.56
39	A	435	395	0.63
40	A	401	364	0.15
41	A	388	352	0.21
42	A	357	324	1.32
43	A	276	251	1.14
44	A	253	230	3.57
45	A	247	224	0.25
46	A	210	191	1.17
47	A	184	167	18.95
48	A	58	53	2.58

Unscaled Zero Point Vibrational Energy (zpe) 37144.0 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 33745.3 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/6-311G**

A	B	C
0.12312	0.07013	0.04779

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

Geometric Data calculated at HF/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.213	-1.643	0.149
H2	-2.107	-2.029	-0.330
H3	-0.396	-2.312	-0.089
H4	-1.371	-1.680	1.225
C5	0.554	1.865	-0.006
H6	-0.236	2.497	0.383
H7	1.488	2.216	0.420
H8	0.608	1.996	-1.082
S9	1.773	-0.620	-0.124
H10	2.700	0.115	0.485
C11	0.310	0.399	0.353
H12	0.204	0.309	1.429
C13	-0.948	-0.204	-0.311
H14	-0.776	-0.216	-1.386
C15	-2.192	0.654	-0.043
H16	-2.357	0.783	1.025
H17	-2.124	1.636	-0.495
H18	-3.071	0.168	-0.454

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0857	1.0828	1.0878	3.9307	4.2602	4.7181	4.2517	3.1685	4.3030	2.5555	2.7302	1.5339	2.1411	2.5038	2.8212	3.4635	2.6632
H2	1.0857		1.7515	1.7558	4.7277	4.9495	5.6134	4.9136	4.1338	5.3267	3.4937	3.7285	2.1627	2.4851	2.6996	3.1315	3.6690	2.4020
H3	1.0828	1.7515		1.7537	4.2842	4.8350	4.9306	4.5339	2.7512	3.9753	2.8362	3.0874	2.1903	2.4940	3.4674	3.8295	4.3287	3.6657
H4	1.0878	1.7558	1.7537		4.2177	4.4101	4.8992	4.7704	3.5815	4.5102	2.8123	2.5451	2.1720	3.0521	2.7802	2.6610	3.8109	3.0207
C5	3.9307	4.7277	4.2842	4.2177		1.0846	1.0847	1.0855	2.7699	2.8125	1.5284	2.1452	2.5743	2.8288	3.0013	3.2723	2.7316	4.0275
H6	4.2602	4.9495	4.8350	4.4101	1.0846		1.7472	1.7635	3.7431	3.7831	2.1681	2.4651	2.8780	3.2834	2.7208	2.8014	2.2522	3.7630
H7	4.7181	5.6134	4.9306	4.8992	1.0847	1.7472		1.7548	2.9017	2.4273	2.1664	2.5107	3.5102	3.7816	4.0241	4.1474	3.7702	5.0734
H8	4.2517	4.9136	4.5339	4.7704	1.0855	1.7635	1.7548		3.0200	3.2211	2.1678	3.0522	2.8028	2.6271	3.2744	3.8345	2.8173	4.1560
S9	3.1685	4.1338	2.7512	3.5815	2.7699	3.7431	2.9017	3.0200		1.3301	1.8459	2.3949	2.7586	2.8729	4.1652	4.5104	4.5179	4.9186
H10	4.3030	5.3267	3.9753	4.5102	2.8125	3.7831	2.4273	3.2211	1.3301		2.4111	2.6761	3.7471	3.9614	4.9498	5.1296	5.1522	5.8472
C11	2.5555	3.4937	2.8362	2.8123	1.5284	2.1681	2.1664	2.1678	1.8459	2.4111		1.0849	1.5443	2.1402	2.5452	2.7765	2.8581	3.4831
H12	2.7302	3.7285	3.0874	2.5451	2.1452	2.4651	2.5107	3.0522	2.3949	2.6761	1.0849		2.1480	3.0261	2.8322	2.6350	3.2979	3.7797
C13	1.5339	2.1627	2.1903	2.1720	2.5743	2.8780	3.5102	2.8028	2.7586	3.7471	1.5443	2.1480		1.0889	1.5348	2.1782	2.1916	2.1603
H14	2.1411	2.4851	2.4940	3.0521	2.8288	3.2834	3.7816	2.6271	2.8729	3.9614	2.1402	3.0261	1.0889		2.1368	3.0513	2.4581	2.5066
C15	2.5038	2.6996	3.4674	2.7802	3.0013	2.7208	4.0241	3.2744	4.1652	4.9498	2.5452	2.8322	1.5348	2.1368		1.0881	1.0835	1.0854
H16	2.8212	3.1315	3.8295	2.6610	3.2723	2.8014	4.1474	3.8345	4.5104	5.1296	2.7765	2.6350	2.1782	3.0513	1.0881		1.7582	1.7537
H17	3.4635	3.6690	4.3287	3.8109	2.7316	2.2522	3.7702	2.8173	4.5179	5.1522	2.8581	3.2979	2.1916	2.4581	1.0835	1.7582		1.7479
H18	2.6632	2.4020	3.6657	3.0207	4.0275	3.7630	5.0734	4.1560	4.9186	5.8472	3.4831	3.7797	2.1603	2.5066	1.0854	1.7537	1.7479

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	112.241	C1	C13	H14	108.243
C1	C13	C15	109.357	H2	C1	H3	107.744
H2	C1	H4	107.762	H2	C1	C13	110.118
H3	C1	H4	107.787	H3	C1	C13	112.521
H4	C1	C13	110.737	C5	C11	S9	109.988
C5	C11	H12	109.170	C5	C11	C13	113.816
H6	C5	H7	107.305	H6	C5	H8	108.711
H6	C5	C11	111.000	H7	C5	H8	107.911
H7	C5	C11	110.861	H8	C5	C11	110.919
S9	C11	H12	106.711	S9	C11	C13	108.596
H10	S9	C11	97.456	C11	C13	H14	107.475
C11	C13	C15	111.506	H12	C11	C13	108.307
C13	C15	H16	111.149	C13	C15	H17	112.514
C13	C15	H18	109.883	H14	C13	C15	107.853
H16	C15	H17	108.125	H16	C15	H18	107.580
H17	C15	H18	107.394

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.207
2	H	0.092
3	H	0.118
4	H	0.086
5	C	-0.188
6	H	0.098
7	H	0.096
8	H	0.110
9	S	-0.033
10	H	0.042
11	C	-0.317
12	H	0.138
13	C	-0.214
14	H	0.115
15	C	-0.223
16	H	0.089
17	H	0.100
18	H	0.097

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

	x	y	z	Total
	-1.025	1.442	0.732	1.915
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.830	2.710	2.198
y	2.710	-49.303	0.809
z	2.198	0.809	-48.827

Traceless
	x	y	z
x	1.235	2.710	2.198
y	2.710	-0.974	0.809
z	2.198	0.809	-0.261

Polar
3z²-r²	-0.522
x²-y²	1.473
xy	2.710
xz	2.198
yz	0.809

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

	x	y	z
x	12.311	-0.402	0.047
y	-0.402	10.887	0.311
z	0.047	0.311	8.771

<r²> (average value of r²) Å²

<r²>	251.086
(<r²>)^1/2	15.846

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

using model chemistry: HF/6-311G**

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/6-311G**

States and conformations

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