CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G*

	hartrees
Energy at 0K	-595.466492
Energy at 298.15K	-595.479127
Nuclear repulsion energy	303.689497

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 PBEPBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3064	3020	38.30
2	A	3061	3017	18.36
3	A	3056	3012	23.30
4	A	3054	3010	56.23
5	A	3050	3006	10.75
6	A	2999	2956	22.52
7	A	2990	2947	22.98
8	A	2983	2940	26.18
9	A	2979	2936	25.80
10	A	2961	2919	24.04
11	A	2952	2910	3.10
12	A	2626	2588	25.93
13	A	1491	1469	8.29
14	A	1483	1462	7.58
15	A	1481	1460	4.46
16	A	1479	1458	4.02
17	A	1464	1443	1.83
18	A	1456	1435	6.04
19	A	1392	1372	9.70
20	A	1391	1371	2.52
21	A	1358	1338	3.29
22	A	1344	1325	2.03
23	A	1299	1280	1.71
24	A	1281	1263	13.36
25	A	1248	1230	8.75
26	A	1204	1187	8.27
27	A	1157	1141	0.38
28	A	1124	1108	3.67
29	A	1067	1052	1.29
30	A	1029	1015	0.55
31	A	1010	996	2.38
32	A	960	946	7.81
33	A	927	913	0.89
34	A	875	862	3.99
35	A	854	842	1.10
36	A	783	772	0.71
37	A	765	754	9.49
38	A	706	696	1.53
39	A	445	438	0.20
40	A	390	384	0.04
41	A	370	364	1.21
42	A	249	246	0.08
43	A	239	236	0.47
44	A	205	202	0.25
45	A	195	192	2.04
46	A	162	159	17.83
47	A	97	96	0.47
48	A	67	66	6.72

Unscaled Zero Point Vibrational Energy (zpe) 34409.9 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 33917.9 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 PBEPBE/6-31G*

A	B	C
0.14772	0.04951	0.03966

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	1.909	0.004
H2	-1.021	2.102	-0.341
H3	0.050	2.153	1.082
H4	0.679	2.608	-0.526
S5	-2.227	-0.405	-0.163
H6	-2.691	-1.535	0.435
C7	-0.492	-0.544	0.472
H8	-0.486	-0.348	1.559
H9	-0.149	-1.577	0.301
C10	0.437	0.454	-0.242
H11	0.375	0.249	-1.330
C12	2.525	-1.102	-0.207
H13	3.596	-1.136	0.057
H14	2.040	-1.956	0.296
H15	2.445	-1.268	-1.296
C16	1.905	0.243	0.194
H17	2.506	1.059	-0.250
H18	1.978	0.378	1.292

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.1030	1.1056	1.1039	3.2223	4.3976	2.5473	2.7856	3.5027	1.5372	2.1615	3.9299	4.7051	4.3763	4.2095	2.5317	2.6499	2.8076
H2	1.1030		1.7818	1.7835	2.7877	4.0765	2.8181	3.1466	3.8349	2.2025	2.5218	4.7807	5.6524	5.1226	4.9272	3.5077	3.6787	3.8255
H3	1.1056	1.7818		1.7851	3.6440	4.6407	2.8179	2.6023	3.8163	2.1888	3.0903	4.2874	4.9430	4.6326	4.8055	2.8068	2.9999	2.6293
H4	1.1039	1.7835	1.7851		4.2020	5.4266	3.5075	3.8007	4.3459	2.1867	2.5114	4.1563	4.7813	4.8333	4.3284	2.7599	2.4108	3.1570
S5	3.2223	2.7877	3.6440	4.2020		1.3598	1.8527	2.4494	2.4297	2.7996	2.9254	4.8025	5.8719	4.5627	4.8838	4.1974	4.9546	4.5178
H6	4.3976	4.0765	4.6407	5.4266	1.3598		2.4128	2.7454	2.5457	3.7678	3.9619	5.2731	6.3106	4.7516	5.4264	4.9338	5.8486	5.1182
C7	2.5473	2.8181	2.8179	3.5075	1.8527	2.4128		1.1051	1.1016	1.5385	2.1510	3.1417	4.1503	2.9038	3.5032	2.5376	3.4749	2.7608
H8	2.7856	3.1466	2.6023	3.8007	2.4494	2.7454	1.1051		1.7909	2.1770	3.0736	3.5710	4.4195	3.2494	4.1940	2.8157	3.7687	2.5825
H9	3.5027	3.8349	3.8163	4.3459	2.4297	2.5457	1.1016	1.7909		2.1823	2.5039	2.7631	3.7786	2.2216	3.0622	2.7465	3.7820	3.0545
C10	1.5372	2.2025	2.1888	2.1867	2.7996	3.7678	1.5385	2.1770	2.1823		1.1090	2.6042	3.5486	2.9439	2.8473	1.5462	2.1558	2.1761
H11	2.1615	2.5218	3.0903	2.5114	2.9254	3.9619	2.1510	3.0736	2.5039	1.1090		2.7767	3.7704	3.2063	2.5664	2.1602	2.5231	3.0764
C12	3.9299	4.7807	4.2874	4.1563	4.8025	5.2731	3.1417	3.5710	2.7631	2.6042	2.7767		1.1034	1.1037	1.1048	1.5342	2.1619	2.1762
H13	4.7051	5.6524	4.9430	4.7813	5.8719	6.3106	4.1503	4.4195	3.7786	3.5486	3.7704	1.1034		1.7751	1.7818	2.1853	2.4695	2.5356
H14	4.3763	5.1226	4.6326	4.8333	4.5627	4.7516	2.9038	3.2494	2.2216	2.9439	3.2063	1.1037	1.7751		1.7819	2.2053	3.0997	2.5381
H15	4.2095	4.9272	4.8055	4.3284	4.8838	5.4264	3.5032	4.1940	3.0622	2.8473	2.5664	1.1048	1.7818	1.7819		2.1897	2.5522	3.1024
C16	2.5317	3.5077	2.8068	2.7599	4.1974	4.9338	2.5376	2.8157	2.7465	1.5462	2.1602	1.5342	2.1853	2.2053	2.1897		1.1067	1.1084
H17	2.6499	3.6787	2.9999	2.4108	4.9546	5.8486	3.4749	3.7687	3.7820	2.1558	2.5231	2.1619	2.4695	3.0997	2.5522	1.1067		1.7663
H18	2.8076	3.8255	2.6293	3.1570	4.5178	5.1182	2.7608	2.5825	3.0545	2.1761	3.0764	2.1762	2.5356	2.5381	3.1024	1.1084	1.7663

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	111.828	C1	C10	H11	108.456
C1	C10	C16	110.384	H2	C1	H3	107.557
H2	C1	H4	107.829	H2	C1	C10	112.017
H3	C1	H4	107.790	H3	C1	C10	110.768
H4	C1	C10	110.707	S5	C7	H8	109.190
S5	C7	H9	107.943	S5	C7	C10	110.951
H6	S5	C7	96.153	C7	C10	H11	107.565
C7	C10	C16	110.700	H8	C7	H9	108.498
H8	C7	C10	109.790	H9	C7	C10	110.411
C10	C16	C12	115.427	C10	C16	H17	107.550
C10	C16	H18	109.003	H11	C10	C16	107.754
C12	C16	H17	108.814	C12	C16	H18	109.829
H13	C12	H14	107.082	H13	C12	H15	107.584
H13	C12	C16	110.841	H14	C12	H15	107.579
H14	C12	C16	112.421	H15	C12	C16	111.105
H17	C16	H18	105.760

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.491
2	H	0.183
3	H	0.156
4	H	0.157
5	S	-0.101
6	H	0.102
7	C	-0.440
8	H	0.181
9	H	0.188
10	C	-0.100
11	H	0.156
12	C	-0.492
13	H	0.161
14	H	0.158
15	H	0.161
16	C	-0.277
17	H	0.152
18	H	0.145

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

	x	y	z	Total
	1.488	-0.696	0.818	1.835
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.464	2.430	-1.657
y	2.430	-45.633	-1.698
z	-1.657	-1.698	-47.805

Traceless
	x	y	z
x	-2.744	2.430	-1.657
y	2.430	3.001	-1.698
z	-1.657	-1.698	-0.257

Polar
3z²-r²	-0.514
x²-y²	-3.830
xy	2.430
xz	-1.657
yz	-1.698

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

	x	y	z
x	12.732	0.347	0.160
y	0.347	10.277	-0.236
z	0.160	-0.236	8.806

<r²> (average value of r²) Å²

<r²>	290.269
(<r²>)^1/2	17.037

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

using model chemistry: PBEPBE/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: PBEPBE/6-31G*

States and conformations

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