CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-595.545710
Energy at 298.15K	-595.558571
HF Energy	-595.545710
Nuclear repulsion energy	306.119554

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 PBE1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3000	35.09
2	A	3156	2999	10.08
3	A	3149	2993	30.86
4	A	3146	2990	51.33
5	A	3141	2985	13.70
6	A	3094	2941	19.70
7	A	3085	2932	22.38
8	A	3070	2917	24.05
9	A	3066	2914	28.27
10	A	3055	2903	18.37
11	A	3047	2896	4.91
12	A	2739	2603	22.03
13	A	1536	1460	9.75
14	A	1528	1452	9.68
15	A	1528	1452	5.06
16	A	1524	1449	2.65
17	A	1511	1436	2.62
18	A	1503	1428	6.77
19	A	1441	1369	2.18
20	A	1440	1369	13.57
21	A	1409	1339	2.30
22	A	1398	1328	2.28
23	A	1344	1277	0.69
24	A	1327	1261	14.13
25	A	1294	1229	5.97
26	A	1247	1185	7.85
27	A	1201	1141	0.50
28	A	1167	1109	3.47
29	A	1110	1054	1.30
30	A	1069	1016	0.41
31	A	1045	993	2.58
32	A	992	942	7.33
33	A	961	914	1.14
34	A	913	867	4.34
35	A	884	840	1.36
36	A	811	771	0.51
37	A	801	761	8.37
38	A	737	700	1.60
39	A	459	436	0.16
40	A	404	384	0.05
41	A	383	364	1.12
42	A	257	244	0.28
43	A	247	235	0.28
44	A	211	200	0.30
45	A	203	193	2.27
46	A	173	165	19.86
47	A	98	93	0.81
48	A	67	63	6.29

Unscaled Zero Point Vibrational Energy (zpe) 35561.1 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 33793.7 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 PBE1PBE/6-31G*

A	B	C
0.14978	0.05040	0.04031

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	1.896	0.008
H2	-1.016	2.090	-0.336
H3	0.044	2.130	1.080
H4	0.672	2.593	-0.512
S5	-2.206	-0.403	-0.160
H6	-2.676	-1.513	0.439
C7	-0.488	-0.544	0.462
H8	-0.476	-0.356	1.542
H9	-0.146	-1.567	0.285
C10	0.432	0.452	-0.245
H11	0.370	0.254	-1.326
C12	2.503	-1.096	-0.200
H13	3.569	-1.124	0.050
H14	2.029	-1.937	0.318
H15	2.411	-1.275	-1.278
C16	1.891	0.245	0.188
H17	2.488	1.050	-0.261
H18	1.965	0.388	1.276

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0949	1.0974	1.0957	3.1945	4.3587	2.5307	2.7671	3.4778	1.5275	2.1473	3.9035	4.6716	4.3458	4.1827	2.5126	2.6369	2.7789
H2	1.0949		1.7691	1.7700	2.7682	4.0419	2.8022	3.1306	3.8100	2.1886	2.5048	4.7490	5.6124	5.0908	4.8939	3.4823	3.6560	3.7920
H3	1.0974	1.7691		1.7721	3.6082	4.5921	2.7961	2.5820	3.7869	2.1733	3.0682	4.2535	4.9064	4.5895	4.7699	2.7850	2.9892	2.6002
H4	1.0957	1.7700	1.7721		4.1694	5.3828	3.4838	3.7728	4.3145	2.1714	2.4955	4.1309	4.7465	4.8017	4.3097	2.7367	2.3968	3.1196
S5	3.1945	2.7682	3.6082	4.1694		1.3457	1.8319	2.4272	2.4070	2.7746	2.9030	4.7595	5.8232	4.5291	4.8290	4.1621	4.9148	4.4813
H6	4.3587	4.0419	4.5921	5.3828	1.3457		2.3930	2.7199	2.5351	3.7406	3.9390	5.2349	6.2692	4.7257	5.3738	4.9001	5.8076	5.0848
C7	2.5307	2.8022	2.7961	3.4838	1.8319	2.3930		1.0966	1.0931	1.5294	2.1374	3.1128	4.1190	2.8805	3.4588	2.5214	3.4528	2.7478
H8	2.7671	3.1306	2.5820	3.7728	2.4272	2.7199	1.0966		1.7764	2.1613	3.0515	3.5292	4.3789	3.2050	4.1385	2.7919	3.7433	2.5653
H9	3.4778	3.8100	3.7869	4.3145	2.4070	2.5351	1.0931	1.7764		2.1662	2.4853	2.7341	3.7489	2.2067	3.0109	2.7284	3.7534	3.0436
C10	1.5275	2.1886	2.1733	2.1714	2.7746	3.7406	1.5294	2.1613	2.1662		1.1004	2.5855	3.5224	2.9279	2.8214	1.5352	2.1410	2.1602
H11	2.1473	2.5048	3.0682	2.4955	2.9030	3.9390	2.1374	3.0515	2.4853	1.1004		2.7636	3.7445	3.2018	2.5496	2.1456	2.5006	3.0547
C12	3.9035	4.7490	4.2535	4.1309	4.7595	5.2349	3.1128	3.5292	2.7341	2.5855	2.7636		1.0953	1.0954	1.0966	1.5249	2.1472	2.1617
H13	4.6716	5.6124	4.9064	4.7465	5.8232	6.2692	4.1190	4.3789	3.7489	3.5224	3.7445	1.0953		1.7619	1.7688	2.1704	2.4477	2.5227
H14	4.3458	5.0908	4.5895	4.8017	4.5291	4.7257	2.8805	3.2050	2.2067	2.9279	3.2018	1.0954	1.7619		1.7695	2.1907	3.0772	2.5161
H15	4.1827	4.8939	4.7699	4.3097	4.8290	5.3738	3.4588	4.1385	3.0109	2.8214	2.5496	1.0966	1.7688	1.7695		2.1751	2.5388	3.0805
C16	2.5126	3.4823	2.7850	2.7367	4.1621	4.9001	2.5214	2.7919	2.7284	1.5352	2.1456	1.5249	2.1704	2.1907	2.1751		1.0982	1.0999
H17	2.6369	3.6560	2.9892	2.3968	4.9148	5.8076	3.4528	3.7433	3.7534	2.1410	2.5006	2.1472	2.4477	3.0772	2.5388	1.0982		1.7534
H18	2.7789	3.7920	2.6002	3.1196	4.4813	5.0848	2.7478	2.5653	3.0436	2.1602	3.0547	2.1617	2.5227	2.5161	3.0805	1.0999	1.7534

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	111.762	C1	C10	H11	108.498
C1	C10	C16	110.247	H2	C1	H3	107.597
H2	C1	H4	107.801	H2	C1	C10	112.093
H3	C1	H4	107.809	H3	C1	C10	110.707
H4	C1	C10	110.663	S5	C7	H8	109.372
S5	C7	H9	108.076	S5	C7	C10	110.952
H6	S5	C7	96.518	C7	C10	H11	107.615
C7	C10	C16	110.722	H8	C7	H9	108.436
H8	C7	C10	109.681	H9	C7	C10	110.270
C10	C16	C12	115.325	C10	C16	H17	107.624
C10	C16	H18	109.008	H11	C10	C16	107.855
C12	C16	H17	108.793	C12	C16	H18	109.827
H13	C12	H14	107.084	H13	C12	H15	107.599
H13	C12	C16	110.785	H14	C12	H15	107.651
H14	C12	C16	112.416	H15	C12	C16	111.082
H17	C16	H18	105.822

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.526
2	H	0.198
3	H	0.169
4	H	0.172
5	S	-0.093
6	H	0.107
7	C	-0.475
8	H	0.197
9	H	0.205
10	C	-0.145
11	H	0.177
12	C	-0.529
13	H	0.177
14	H	0.171
15	H	0.175
16	C	-0.312
17	H	0.170
18	H	0.162

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

	x	y	z	Total
	1.481	-0.720	0.838	1.848
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.357	2.501	-1.719
y	2.501	-45.605	-1.715
z	-1.719	-1.715	-47.678

Traceless
	x	y	z
x	-2.716	2.501	-1.719
y	2.501	2.913	-1.715
z	-1.719	-1.715	-0.197

Polar
3z²-r²	-0.395
x²-y²	-3.752
xy	2.501
xz	-1.719
yz	-1.715

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

	x	y	z
x	12.202	0.341	0.150
y	0.341	9.929	-0.220
z	0.150	-0.220	8.611

<r²> (average value of r²) Å²

<r²>	285.974
(<r²>)^1/2	16.911

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

using model chemistry: PBE1PBE/6-31G*

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: PBE1PBE/6-31G*

States and conformations

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