CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-595.976824
Energy at 298.15K	-595.989526
Nuclear repulsion energy	303.838529

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3128	3016	14.31
2	A	3117	3005	29.50
3	A	3105	2994	56.16
4	A	3101	2990	55.72
5	A	3098	2987	15.98
6	A	3058	2949	29.40
7	A	3053	2944	14.04
8	A	3035	2927	33.37
9	A	3033	2924	36.74
10	A	3019	2911	24.21
11	A	3011	2903	3.49
12	A	2692	2596	14.28
13	A	1513	1459	10.21
14	A	1507	1453	16.06
15	A	1506	1452	1.51
16	A	1504	1451	0.06
17	A	1493	1439	3.06
18	A	1485	1432	6.30
19	A	1422	1371	11.59
20	A	1421	1370	1.97
21	A	1390	1340	3.22
22	A	1376	1327	1.90
23	A	1332	1284	1.37
24	A	1312	1265	16.78
25	A	1279	1233	7.95
26	A	1231	1187	7.14
27	A	1178	1136	0.72
28	A	1146	1105	3.40
29	A	1087	1048	1.38
30	A	1037	1000	0.71
31	A	1029	992	2.12
32	A	983	948	5.44
33	A	941	907	0.45
34	A	896	864	3.64
35	A	872	841	1.09
36	A	802	773	0.75
37	A	775	747	8.01
38	A	714	688	1.46
39	A	457	441	0.14
40	A	397	383	0.12
41	A	380	366	1.16
42	A	253	244	0.00
43	A	237	229	0.63
44	A	206	199	0.19
45	A	198	191	1.60
46	A	137	132	12.59
47	A	96	92	0.37
48	A	50	48	10.56

Unscaled Zero Point Vibrational Energy (zpe) 35044.9 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 33790.3 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 B3LYP/6-31+G**

A	B	C
0.14641	0.04945	0.03960

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.038	1.921	-0.006
H2	-0.985	2.123	-0.336
H3	0.102	2.181	1.058
H4	0.706	2.593	-0.555
S5	-2.230	-0.410	-0.174
H6	-2.715	-1.481	0.485
C7	-0.504	-0.518	0.495
H8	-0.524	-0.286	1.566
H9	-0.164	-1.547	0.367
C10	0.439	0.454	-0.233
H11	0.372	0.240	-1.310
C12	2.515	-1.121	-0.217
H13	3.575	-1.164	0.053
H14	2.024	-1.971	0.268
H15	2.442	-1.268	-1.301
C16	1.905	0.224	0.200
H17	2.510	1.032	-0.233
H18	1.980	0.345	1.290

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0941	1.0974	1.0954	3.2568	4.4036	2.5477	2.7673	3.4936	1.5371	2.1533	3.9278	4.6938	4.3777	4.1981	2.5308	2.6363	2.8173
H2	1.0941		1.7684	1.7692	2.8276	4.0812	2.8100	3.1041	3.8260	2.1965	2.5174	4.7734	5.6353	5.1168	4.9172	3.4993	3.6627	3.8214
H3	1.0974	1.7684		1.7715	3.6974	4.6553	2.8228	2.5959	3.8011	2.1825	3.0739	4.2838	4.9265	4.6436	4.7897	2.7963	2.9645	2.6378
H4	1.0954	1.7692	1.7715		4.2175	5.4206	3.4992	3.7819	4.3297	2.1793	2.4936	4.1442	4.7662	4.8211	4.2983	2.7599	2.4067	3.1755
S5	3.2568	2.8276	3.6974	4.2175		1.3475	1.8539	2.4396	2.4188	2.8060	2.9124	4.7975	5.8582	4.5521	4.8819	4.1997	4.9543	4.5211
H6	4.4036	4.0812	4.6553	5.4206	1.3475		2.4114	2.7191	2.5541	3.7692	3.9637	5.2886	6.3129	4.7687	5.4617	4.9325	5.8415	5.1015
C7	2.5477	2.8100	2.8228	3.4992	1.8539	2.4114		1.0955	1.0916	1.5375	2.1445	3.1597	4.1540	2.9248	3.5313	2.5379	3.4661	2.7475
H8	2.7673	3.1041	2.5959	3.7819	2.4396	2.7191	1.0955		1.7765	2.1704	3.0575	3.6204	4.4569	3.3189	4.2404	2.8332	3.7653	2.5975
H9	3.4936	3.8260	3.8011	4.3297	2.4188	2.5541	1.0916	1.7765		2.1744	2.5082	2.7747	3.7722	2.2308	3.1069	2.7288	3.7628	3.0050
C10	1.5371	2.1965	2.1825	2.1793	2.8060	3.7692	1.5375	2.1704	2.1744		1.1001	2.6056	3.5409	2.9401	2.8495	1.5456	2.1496	2.1697
H11	2.1533	2.5174	3.0739	2.4936	2.9124	3.9637	2.1445	3.0575	2.5082	1.1001		2.7635	3.7537	3.1788	2.5612	2.1514	2.5209	3.0591
C12	3.9278	4.7734	4.2838	4.1442	4.7975	5.2886	3.1597	3.6204	2.7747	2.6056	2.7635		1.0953	1.0951	1.0965	1.5342	2.1523	2.1686
H13	4.6938	5.6353	4.9265	4.7662	5.8582	6.3129	4.1540	4.4569	3.7722	3.5409	3.7537	1.0953		1.7621	1.7686	2.1771	2.4577	2.5200
H14	4.3777	5.1168	4.6436	4.8211	4.5521	4.7687	2.9248	3.3189	2.2308	2.9401	3.1788	1.0951	1.7621		1.7692	2.1997	3.0829	2.5318
H15	4.1981	4.9172	4.7897	4.2983	4.8819	5.4617	3.5313	4.2404	3.1069	2.8495	2.5612	1.0965	1.7686	1.7692		2.1834	2.5362	3.0866
C16	2.5308	3.4993	2.7963	2.7599	4.1997	4.9325	2.5379	2.8332	2.7288	1.5456	2.1514	1.5342	2.1771	2.1997	2.1834		1.0979	1.0997
H17	2.6363	3.6627	2.9645	2.4067	4.9543	5.8415	3.4661	3.7653	3.7628	2.1496	2.5209	2.1523	2.4577	3.0829	2.5362	1.0979		1.7532
H18	2.8173	3.8214	2.6378	3.1755	4.5211	5.1015	2.7475	2.5975	3.0050	2.1697	3.0591	2.1686	2.5200	2.5318	3.0866	1.0997	1.7532

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	111.917	C1	C10	H11	108.328
C1	C10	C16	110.363	H2	C1	H3	107.601
H2	C1	H4	107.807	H2	C1	C10	112.085
H3	C1	H4	107.775	H3	C1	C10	110.766
H4	C1	C10	110.634	S5	C7	H8	108.883
S5	C7	H9	107.571	S5	C7	C10	111.319
H6	S5	C7	96.461	C7	C10	H11	107.637
C7	C10	C16	110.809	H8	C7	H9	108.640
H8	C7	C10	109.905	H9	C7	C10	110.447
C10	C16	C12	115.561	C10	C16	H17	107.612
C10	C16	H18	109.052	H11	C10	C16	107.621
C12	C16	H17	108.581	C12	C16	H18	109.737
H13	C12	H14	107.116	H13	C12	H15	107.589
H13	C12	C16	110.670	H14	C12	H15	107.656
H14	C12	C16	112.492	H15	C12	C16	111.095
H17	C16	H18	105.838

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.566	-0.563
2	H	0.157	0.192
3	H	0.145	0.114
4	H	0.142	0.107
5	S	-0.067	-0.361
6	H	0.060	0.221
7	C	-0.551	-0.488
8	H	0.176	0.175
9	H	0.170	0.180
10	C	0.250	0.516
11	H	0.140	-0.015
12	C	-0.579	-0.193
13	H	0.147	0.067
14	H	0.138	0.035
15	H	0.148	0.035
16	C	-0.183	-0.060
17	H	0.137	0.019
18	H	0.136	0.019

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

	x	y	z	Total
	1.468	-0.619	0.865	1.813
CHELPG
AIM
ESP	1.479	-0.641	0.888	1.841

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.729	2.292	-1.859
y	2.292	-47.294	-1.915
z	-1.859	-1.915	-48.809

Traceless
	x	y	z
x	-2.677	2.292	-1.859
y	2.292	2.474	-1.915
z	-1.859	-1.915	0.203

Polar
3z²-r²	0.405
x²-y²	-3.434
xy	2.292
xz	-1.859
yz	-1.915

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

	x	y	z
x	13.997	0.171	0.127
y	0.171	11.548	0.105
z	0.127	0.105	10.240

<r²> (average value of r²) Å²

<r²>	291.502
(<r²>)^1/2	17.073

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

using model chemistry: B3LYP/6-31+G**

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/6-31+G**

States and conformations

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