CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G*

	hartrees
Energy at 0K	-593.035714
Energy at 298.15K	-593.048543
Nuclear repulsion energy	303.832384

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 B3LYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3132	3013	16.59
2	A	3121	3002	27.24
3	A	3116	2998	64.22
4	A	3111	2993	33.94
5	A	3108	2990	9.00
6	A	3073	2956	18.00
7	A	3068	2952	10.47
8	A	3050	2934	35.42
9	A	3048	2933	4.34
10	A	3044	2929	8.02
11	A	3035	2920	10.18
12	A	2683	2581	19.76
13	A	1573	1514	10.64
14	A	1567	1508	9.33
15	A	1565	1506	6.64
16	A	1564	1504	3.63
17	A	1547	1488	3.47
18	A	1535	1476	7.71
19	A	1465	1409	1.42
20	A	1463	1407	17.30
21	A	1411	1358	2.74
22	A	1393	1341	1.06
23	A	1368	1316	0.80
24	A	1346	1295	10.52
25	A	1311	1261	8.11
26	A	1266	1218	4.91
27	A	1198	1153	0.48
28	A	1166	1121	3.18
29	A	1105	1063	3.11
30	A	1048	1009	4.26
31	A	1026	987	2.30
32	A	1016	977	8.93
33	A	949	913	0.28
34	A	903	869	3.87
35	A	884	851	0.84
36	A	823	792	3.01
37	A	775	745	7.81
38	A	718	691	2.22
39	A	462	444	0.21
40	A	397	382	0.05
41	A	385	371	0.84
42	A	259	249	0.05
43	A	237	228	1.25
44	A	213	205	0.13
45	A	200	192	1.53
46	A	151	145	14.49
47	A	102	99	0.02
48	A	60	58	10.02

Unscaled Zero Point Vibrational Energy (zpe) 35520.5 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 34170.7 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 B3LYP/3-21G*

A	B	C
0.14673	0.04956	0.03975

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.017	1.916	-0.005
H2	-1.014	2.092	-0.328
H3	0.088	2.155	1.063
H4	0.674	2.598	-0.556
S5	-2.222	-0.411	-0.173
H6	-2.709	-1.484	0.484
C7	-0.498	-0.526	0.498
H8	-0.504	-0.278	1.565
H9	-0.150	-1.554	0.370
C10	0.440	0.450	-0.248
H11	0.379	0.232	-1.323
C12	2.516	-1.114	-0.220
H13	3.569	-1.174	0.077
H14	1.991	-1.957	0.241
H15	2.461	-1.230	-1.309
C16	1.908	0.239	0.209
H17	2.513	1.050	-0.217
H18	1.957	0.343	1.302

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0948	1.0971	1.0957	3.2344	4.3854	2.5466	2.7475	3.4942	1.5452	2.1688	3.9340	4.7090	4.3545	4.1919	2.5370	2.6508	2.8190
H2	1.0948		1.7757	1.7771	2.7843	4.0399	2.7940	3.0752	3.8114	2.1952	2.5282	4.7706	5.6428	5.0750	4.9071	3.5021	3.6800	3.8137
H3	1.0971	1.7757		1.7787	3.6675	4.6258	2.8019	2.5530	3.7802	2.1795	3.0783	4.2697	4.9166	4.6051	4.7661	2.7773	2.9570	2.6140
H4	1.0957	1.7771	1.7787		4.1946	5.4030	3.5000	3.7627	4.3334	2.1828	2.5046	4.1583	4.7975	4.8089	4.2915	2.7708	2.4283	3.1916
S5	3.2344	2.7843	3.6675	4.1946		1.3486	1.8541	2.4472	2.4277	2.7998	2.9164	4.7910	5.8472	4.5074	4.8887	4.1991	4.9563	4.4961
H6	4.3854	4.0399	4.6258	5.4030	1.3486		2.4096	2.7357	2.5624	3.7679	3.9685	5.2858	6.2995	4.7305	5.4786	4.9361	5.8469	5.0777
C7	2.5466	2.7940	2.8019	3.5000	1.8541	2.4096		1.0950	1.0922	1.5466	2.1594	3.1542	4.1402	2.8828	3.5383	2.5416	3.4734	2.7259
H8	2.7475	3.0752	2.5530	3.7627	2.4472	2.7357	1.0950		1.7837	2.1701	3.0628	3.6071	4.4287	3.2867	4.2380	2.8152	3.7476	2.5523
H9	3.4942	3.8114	3.7802	4.3334	2.4277	2.5624	1.0922	1.7837		2.1787	2.5174	2.7664	3.7506	2.1831	3.1217	2.7345	3.7707	2.9848
C10	1.5452	2.1952	2.1795	2.1828	2.7998	3.7679	1.5466	2.1701	2.1787		1.0985	2.5996	3.5403	2.9052	2.8340	1.5520	2.1581	2.1715
H11	2.1688	2.5282	3.0783	2.5046	2.9164	3.9685	2.1594	3.0628	2.5174	1.0985		2.7566	3.7573	3.1369	2.5446	2.1650	2.5390	3.0651
C12	3.9340	4.7706	4.2697	4.1583	4.7910	5.2858	3.1542	3.6071	2.7664	2.5996	2.7566		1.0957	1.0950	1.0963	1.5444	2.1640	2.1802
H13	4.7090	5.6428	4.9166	4.7975	5.8472	6.2995	4.1402	4.4287	3.7506	3.5403	3.7573	1.0957		1.7695	1.7751	2.1847	2.4793	2.5301
H14	4.3545	5.0750	4.6051	4.8089	4.5074	4.7305	2.8828	3.2867	2.1831	2.9052	3.1369	1.0950	1.7695		1.7754	2.1980	3.0863	2.5336
H15	4.1919	4.9071	4.7661	4.2915	4.8887	5.4786	3.5383	4.2380	3.1217	2.8340	2.5446	1.0963	1.7751	1.7754		2.1835	2.5280	3.0895
C16	2.5370	3.5021	2.7773	2.7708	4.1991	4.9361	2.5416	2.8152	2.7345	1.5520	2.1650	1.5444	2.1847	2.1980	2.1835		1.0980	1.0987
H17	2.6508	3.6800	2.9570	2.4283	4.9563	5.8469	3.4734	3.7476	3.7707	2.1581	2.5390	2.1640	2.4793	3.0863	2.5280	1.0980		1.7654
H18	2.8190	3.8137	2.6140	3.1916	4.4961	5.0777	2.7259	2.5523	2.9848	2.1715	3.0651	2.1802	2.5301	2.5336	3.0895	1.0987	1.7654

picture of 1-Butanethiol, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	C7	110.906	C1	C10	H11	109.073
C1	C10	C16	109.990	H2	C1	H3	108.221
H2	C1	H4	108.440	H2	C1	C10	111.370
H3	C1	H4	108.417	H3	C1	C10	109.987
H4	C1	C10	110.324	S5	C7	H8	109.454
S5	C7	H9	108.173	S5	C7	C10	110.511
H6	S5	C7	96.314	C7	C10	H11	108.262
C7	C10	C16	110.220	H8	C7	H9	109.277
H8	C7	C10	109.282	H9	C7	C10	110.121
C10	C16	C12	114.188	C10	C16	H17	107.823
C10	C16	H18	108.809	H11	C10	C16	108.325
C12	C16	H17	108.789	C12	C16	H18	110.005
H13	C12	H14	107.752	H13	C12	H15	108.160
H13	C12	C16	110.537	H14	C12	H15	108.226
H14	C12	C16	111.635	H15	C12	C16	110.410
H17	C16	H18	106.962

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.537
2	H	0.211
3	H	0.185
4	H	0.187
5	S	-0.079
6	H	0.117
7	C	-0.507
8	H	0.212
9	H	0.222
10	C	-0.253
11	H	0.205
12	C	-0.559
13	H	0.191
14	H	0.187
15	H	0.190
16	C	-0.351
17	H	0.193
18	H	0.184

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

	x	y	z	Total
	1.423	-0.626	0.877	1.785
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.565	2.244	-1.805
y	2.244	-46.127	-1.704
z	-1.805	-1.704	-47.939

Traceless
	x	y	z
x	-2.533	2.244	-1.805
y	2.244	2.625	-1.704
z	-1.805	-1.704	-0.093

Polar
3z²-r²	-0.185
x²-y²	-3.439
xy	2.244
xz	-1.805
yz	-1.704

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

	x	y	z
x	11.730	0.409	0.160
y	0.409	9.373	-0.329
z	0.160	-0.329	8.109

<r²> (average value of r²) Å²

<r²>	289.993
(<r²>)^1/2	17.029

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-methyl-)

using model chemistry: B3LYP/3-21G*

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 (1-Butanethiol, 2-methyl-)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-methyl-)