CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-595.988660
Energy at 298.15K	-596.001544
HF Energy	-595.988660
Nuclear repulsion energy	300.215905

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 TPSSh/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	2993	66.49
2	A'	3106	2989	88.19
3	A'	3071	2956	26.10
4	A'	3037	2923	3.91
5	A'	3032	2918	51.60
6	A'	3015	2902	11.79
7	A'	2699	2598	17.65
8	A'	1529	1472	9.44
9	A'	1527	1469	8.63
10	A'	1508	1451	0.17
11	A'	1501	1445	8.10
12	A'	1435	1381	6.28
13	A'	1389	1337	0.48
14	A'	1342	1292	24.86
15	A'	1269	1222	14.80
16	A'	1205	1159	2.11
17	A'	1141	1098	3.40
18	A'	1015	977	0.29
19	A'	981	944	1.40
20	A'	868	836	0.91
21	A'	774	745	1.13
22	A'	747	719	6.73
23	A'	514	495	0.60
24	A'	366	352	0.67
25	A'	246	236	1.03
26	A'	236	228	0.46
27	A'	176	169	1.98
28	A"	3130	3013	16.26
29	A"	3107	2991	18.47
30	A"	3100	2984	12.47
31	A"	3070	2955	16.76
32	A"	3032	2918	43.59
33	A"	1516	1459	0.87
34	A"	1504	1448	0.75
35	A"	1415	1362	7.42
36	A"	1372	1320	2.37
37	A"	1319	1270	0.05
38	A"	1215	1169	3.71
39	A"	1096	1055	0.20
40	A"	976	939	0.28
41	A"	954	918	0.52
42	A"	921	887	0.08
43	A"	765	736	2.10
44	A"	355	342	0.09
45	A"	255	245	19.56
46	A"	226	218	0.73
47	A"	97	93	0.47
48	A"	68	65	3.48

Unscaled Zero Point Vibrational Energy (zpe) 35164.5 cm^-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 33845.8 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 TPSSh/6-31+G**

A	B	C
0.19669	0.03958	0.03694

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.617	-0.453	0.000
H2	2.551	0.126	0.000
S3	-2.149	1.391	0.000
H4	-3.260	0.632	0.000
C5	-0.935	0.006	0.000
C6	0.480	0.596	0.000
C7	1.617	-1.323	1.268
C8	1.617	-1.323	-1.268
H9	-1.100	-0.608	0.890
H10	-1.100	-0.608	-0.890
H11	0.594	1.240	-0.881
H12	0.594	1.240	0.881
H13	2.508	-1.960	-1.298
H14	2.508	-1.960	1.298
H15	0.742	-1.984	1.305
H16	0.742	-1.984	-1.305
H17	1.613	-0.707	2.174
H18	1.613	-0.707	-2.174

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0991	4.1928	4.9960	2.5930	1.5466	1.5380	1.5380	2.8631	2.8631	2.1657	2.1657	2.1796	2.1796	2.1932	2.1932	2.1892	2.1892
H2	1.0991		4.8669	5.8329	3.4882	2.1234	2.1405	2.1405	3.8290	3.8290	2.4184	2.4184	2.4573	2.4573	3.0700	3.0700	2.5104	2.5104
S3	4.1928	4.8669		1.3459	1.8413	2.7465	4.8120	4.8120	2.4260	2.4260	2.8845	2.8845	5.8822	5.8822	4.6313	4.6313	4.8248	4.8248
H4	4.9960	5.8329	1.3459		2.4075	3.7403	5.4049	5.4049	2.6442	2.6442	3.9997	3.9997	6.4554	6.4554	4.9559	4.9559	5.5013	5.5013
C5	2.5930	3.4882	1.8413	2.4075		1.5332	3.1446	3.1446	1.0933	1.0933	2.1533	2.1533	4.1722	4.1722	2.9114	2.9114	3.4248	3.4248
C6	1.5466	2.1234	2.7465	3.7403	1.5332		2.5657	2.5657	2.1764	2.1764	1.0977	1.0977	3.5113	3.5113	2.9025	2.9025	2.7764	2.7764
C7	1.5380	2.1405	4.8120	5.4049	3.1446	2.5657		2.5361	2.8351	3.5425	3.4983	2.7871	2.7902	1.0957	1.0964	2.7964	1.0961	3.4972
C8	1.5380	2.1405	4.8120	5.4049	3.1446	2.5657	2.5361		3.5425	2.8351	2.7871	3.4983	1.0957	2.7902	2.7964	1.0964	3.4972	1.0961
H9	2.8631	3.8290	2.4260	2.6442	1.0933	2.1764	2.8351	3.5425		1.7790	3.0692	2.5068	4.4311	3.8750	2.3368	3.1785	3.0036	4.0937
H10	2.8631	3.8290	2.4260	2.6442	1.0933	2.1764	3.5425	2.8351	1.7790		2.5068	3.0692	3.8750	4.4311	3.1785	2.3368	4.0937	3.0036
H11	2.1657	2.4184	2.8845	3.9997	2.1533	1.0977	3.4983	2.7871	3.0692	2.5068		1.7626	3.7522	4.3192	3.8979	3.2549	3.7640	2.5499
H12	2.1657	2.4184	2.8845	3.9997	2.1533	1.0977	2.7871	3.4983	2.5068	3.0692	1.7626		4.3192	3.7522	3.2549	3.8979	2.5499	3.7640
H13	2.1796	2.4573	5.8822	6.4554	4.1722	3.5113	2.7902	1.0957	4.4311	3.8750	3.7522	4.3192		2.5964	3.1455	1.7660	3.7987	1.7717
H14	2.1796	2.4573	5.8822	6.4554	4.1722	3.5113	1.0957	2.7902	3.8750	4.4311	4.3192	3.7522	2.5964		1.7660	3.1455	1.7717	3.7987
H15	2.1932	3.0700	4.6313	4.9559	2.9114	2.9025	1.0964	2.7964	2.3368	3.1785	3.8979	3.2549	3.1455	1.7660		2.6095	1.7731	3.8069
H16	2.1932	3.0700	4.6313	4.9559	2.9114	2.9025	2.7964	1.0964	3.1785	2.3368	3.2549	3.8979	1.7660	3.1455	2.6095		3.8069	1.7731
H17	2.1892	2.5104	4.8248	5.5013	3.4248	2.7764	1.0961	3.4972	3.0036	4.0937	3.7640	2.5499	3.7987	1.7717	1.7731	3.8069		4.3488
H18	2.1892	2.5104	4.8248	5.5013	3.4248	2.7764	3.4972	1.0961	4.0937	3.0036	2.5499	3.7640	1.7717	3.7987	3.8069	1.7731	4.3488

picture of 1-Butanethiol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C5	114.695	C1	C6	H11	108.786
C1	C6	H12	108.786	C1	C7	H14	110.576
C1	C7	H15	111.619	C1	C7	H17	111.317
C1	C8	H13	110.576	C1	C8	H16	111.619
C1	C8	H18	111.317	H2	C1	C6	105.512
H2	C1	C7	107.348	H2	C1	C8	107.348
S3	C5	C6	108.616	S3	C5	H9	108.834
S3	C5	H10	108.834	H4	S3	C5	96.884
C5	C6	H11	108.739	C5	C6	H12	108.739
C6	C1	C7	112.565	C6	C1	C8	112.565
C6	C5	H9	110.808	C6	C5	H10	110.808
C7	C1	C8	111.068	H9	C5	H10	108.896
H11	C6	H12	106.812	H13	C8	H16	107.340
H13	C8	H18	107.871	H14	C7	H15	107.340
H14	C7	H17	107.871	H15	C7	H17	107.944
H16	C8	H18	107.944

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.274
2	H	0.148
3	S	-0.124
4	H	0.065
5	C	-0.429
6	C	-0.369
7	C	-0.585
8	C	-0.585
9	H	0.187
10	H	0.187
11	H	0.165
12	H	0.165
13	H	0.153
14	H	0.153
15	H	0.146
16	H	0.146
17	H	0.152
18	H	0.152

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

	x	y	z	Total
	0.779	-1.726	0.000	1.893
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	13.137	-1.788	0.000
y	-1.788	11.468	0.000
z	0.000	0.000	10.966

<r²> (average value of r²) Å²

<r²>	312.620
(<r²>)^1/2	17.681

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-methyl-)

using model chemistry: TPSSh/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, 3-methyl-)

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

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-methyl-)