CCCBDB calculation results Page

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

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-593.925651
Energy at 298.15K	-593.939013
HF Energy	-593.925651
Nuclear repulsion energy	315.638808

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3256	2959	32.53
2	A	3251	2954	40.07
3	A	3243	2947	56.16
4	A	3235	2939	45.99
5	A	3227	2932	85.97
6	A	3215	2921	1.83
7	A	3201	2909	16.06
8	A	3175	2885	22.86
9	A	3167	2878	43.06
10	A	3160	2871	16.32
11	A	3157	2869	3.30
12	A	2851	2591	9.88
13	A	1642	1492	2.55
14	A	1626	1477	6.70
15	A	1625	1476	15.31
16	A	1614	1467	2.51
17	A	1612	1465	2.80
18	A	1607	1460	1.41
19	A	1553	1411	4.55
20	A	1543	1402	4.88
21	A	1534	1394	2.49
22	A	1513	1375	1.22
23	A	1471	1337	0.51
24	A	1440	1308	4.36
25	A	1369	1244	33.30
26	A	1296	1177	2.83
27	A	1279	1162	8.58
28	A	1238	1125	1.12
29	A	1169	1062	3.05
30	A	1120	1017	7.78
31	A	1067	969	1.22
32	A	1038	943	0.08
33	A	1009	917	0.39
34	A	983	893	2.10
35	A	966	878	4.03
36	A	844	766	3.65
37	A	737	670	4.43
38	A	508	462	0.57
39	A	435	396	0.62
40	A	401	364	0.19
41	A	386	351	0.27
42	A	356	323	1.45
43	A	277	252	0.83
44	A	253	229	3.61
45	A	247	225	0.28
46	A	210	191	1.27
47	A	183	166	17.18
48	A	60	54	2.46

Unscaled Zero Point Vibrational Energy (zpe) 37174.2 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 33776.5 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/TZVP

A	B	C
0.12332	0.07009	0.04783

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

Geometric Data calculated at HF/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.302	-1.528	0.066
H2	-2.236	-1.802	-0.422
H3	-0.530	-2.232	-0.224
H4	-1.438	-1.571	1.145
C5	0.822	1.715	-0.073
H6	0.053	2.424	0.224
H7	1.758	1.988	0.412
H8	0.953	1.758	-1.153
S9	1.517	-0.687	-0.077
H10	2.411	-0.333	0.456
C11	0.426	0.284	0.335
H12	0.290	0.252	1.418
C13	-0.903	-0.106	-0.346
H14	-0.772	-0.068	-1.427
C15	-2.022	0.855	0.068
H16	-2.159	0.819	1.146
H17	-1.775	1.871	-0.226
H18	-2.951	0.565	-0.419

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0887	1.0849	1.0884	3.8798	4.1806	4.6738	4.1679	2.9451	3.9196	2.5182	2.7444	1.5332	2.1540	2.4892	2.7219	3.4443	2.7082
H2	1.0887		1.7706	1.7734	4.6744	4.8494	5.5688	4.8356	3.9301	4.9516	3.4656	3.7400	2.1588	2.4817	2.7106	3.0556	3.7075	2.4730
H3	1.0849	1.7706		1.7713	4.1756	4.7137	4.8422	4.3572	2.5686	3.5656	2.7492	3.0888	2.1619	2.4873	3.4412	3.7205	4.2883	3.7048
H4	1.0884	1.7734	1.7713		4.1710	4.3628	4.8395	4.6994	3.3176	4.1014	2.7519	2.5272	2.1580	3.0523	2.7181	2.4966	3.7209	3.0492
C5	3.8798	4.6744	4.1756	4.1710		1.0870	1.0884	1.0882	2.5008	2.6459	1.5404	2.1561	2.5236	2.7490	2.9745	3.3432	2.6067	3.9603
H6	4.1806	4.8494	4.7137	4.3628	1.0870		1.7697	1.7739	3.4509	3.6352	2.1746	2.4900	2.7639	3.1009	2.6057	2.8841	1.9623	3.5909
H7	4.6738	5.5688	4.8422	4.8395	1.0884	1.7697		1.7742	2.7297	2.4117	2.1641	2.4858	3.4696	3.7430	3.9605	4.1527	3.5922	4.9891
H8	4.1679	4.8356	4.3572	4.6994	1.0882	1.7739	1.7742		2.7304	3.0146	2.1599	3.0523	2.7515	2.5276	3.3397	3.9811	2.8834	4.1482
S9	2.9451	3.9301	2.5686	3.3176	2.5008	3.4509	2.7297	2.7304		1.0989	1.5177	2.1493	2.5026	2.7285	3.8623	4.1559	4.1717	4.6526
H10	3.9196	4.9516	3.5656	4.1014	2.6459	3.6352	2.4117	3.0146	1.0989		2.0824	2.4008	3.4165	3.7074	4.6051	4.7627	4.7799	5.5066
C11	2.5182	3.4656	2.7492	2.7519	1.5404	2.1746	2.1641	2.1599	1.5177	2.0824		1.0917	1.5430	2.1595	2.5270	2.7608	2.7708	3.4714
H12	2.7444	3.7400	3.0888	2.5272	2.1561	2.4900	2.4858	3.0523	2.1493	2.4008	1.0917		2.1596	3.0535	2.7444	2.5286	3.0972	3.7390
C13	1.5332	2.1588	2.1619	2.1580	2.5236	2.7639	3.4696	2.7515	2.5026	3.4165	1.5430	2.1596		1.0891	1.5321	2.1589	2.1647	2.1570
H14	2.1540	2.4817	2.4873	3.0523	2.7490	3.1009	3.7430	2.5276	2.7285	3.7074	2.1595	3.0535	1.0891		2.1556	3.0544	2.4918	2.4830
C15	2.4892	2.7106	3.4412	2.7181	2.9745	2.6057	3.9605	3.3397	3.8623	4.6051	2.5270	2.7444	1.5321	2.1556		1.0876	1.0862	1.0887
H16	2.7219	3.0556	3.7205	2.4966	3.3432	2.8841	4.1527	3.9811	4.1559	4.7627	2.7608	2.5286	2.1589	3.0544	1.0876		1.7713	1.7723
H17	3.4443	3.7075	4.2883	3.7209	2.6067	1.9623	3.5922	2.8834	4.1717	4.7799	2.7708	3.0972	2.1647	2.4918	1.0862	1.7713		1.7682
H18	2.7082	2.4730	3.7048	3.0492	3.9603	3.5909	4.9891	4.1482	4.6526	5.5066	3.4714	3.7390	2.1570	2.4830	1.0887	1.7723	1.7682

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	109.890	C1	C13	H14	109.284
C1	C13	C15	108.592	H2	C1	H3	109.085
H2	C1	H4	109.091	H2	C1	C13	109.676
H3	C1	H4	109.185	H3	C1	C13	110.144
H4	C1	C13	109.639	C5	C11	S9	109.721
C5	C11	H12	108.804	C5	C11	C13	109.864
H6	C5	H7	108.880	H6	C5	H8	109.274
H6	C5	C11	110.537	H7	C5	H8	109.204
H7	C5	C11	109.619	H8	C5	C11	109.305
S9	C11	H12	109.833	S9	C11	C13	109.700
H10	S9	C11	104.328	C11	C13	H14	109.043
C11	C13	C15	110.523	H12	C11	C13	108.899
C13	C15	H16	109.833	C13	C15	H17	110.380
C13	C15	H18	109.621	H14	C13	C15	109.492
H16	C15	H17	109.141	H16	C15	H18	109.053
H17	C15	H18	108.786

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.300
2	H	0.089
3	H	0.110
4	H	0.072
5	C	-0.290
6	H	0.093
7	H	0.089
8	H	0.095
9	S	-0.165
10	H	0.055
11	C	-0.027
12	H	0.100
13	C	0.052
14	H	0.082
15	C	-0.328
16	H	0.079
17	H	0.100
18	H	0.096

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

	x	y	z	Total
	-0.966	1.398	0.717	1.845
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.637	2.625	2.168
y	2.625	-49.156	0.778
z	2.168	0.778	-48.403

Traceless
	x	y	z
x	1.143	2.625	2.168
y	2.625	-1.136	0.778
z	2.168	0.778	-0.006

Polar
3z²-r²	-0.012
x²-y²	1.519
xy	2.625
xz	2.168
yz	0.778

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

	x	y	z
x	12.562	-0.382	-0.008
y	-0.382	11.083	0.289
z	-0.008	0.289	9.064

<r²> (average value of r²) Å²

<r²>	250.780
(<r²>)^1/2	15.836

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

using model chemistry: HF/TZVP

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/TZVP

States and conformations

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