CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-595.802149
Energy at 298.15K	-595.814731
Nuclear repulsion energy	297.187975

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3031	3008	66.60
2	A'	3029	3006	71.68
3	A'	2999	2976	26.15
4	A'	2966	2943	4.39
5	A'	2957	2935	34.35
6	A'	2933	2910	16.47
7	A'	2578	2558	24.48
8	A'	1489	1478	6.25
9	A'	1486	1474	4.23
10	A'	1472	1460	0.28
11	A'	1463	1451	6.43
12	A'	1399	1389	3.48
13	A'	1357	1346	1.16
14	A'	1305	1295	26.24
15	A'	1234	1225	17.18
16	A'	1171	1162	2.97
17	A'	1111	1103	4.17
18	A'	983	975	0.66
19	A'	946	939	1.46
20	A'	832	826	0.57
21	A'	745	740	0.58
22	A'	707	702	8.71
23	A'	505	501	0.65
24	A'	370	368	0.60
25	A'	244	242	0.72
26	A'	235	234	1.06
27	A'	174	172	1.58
28	A"	3054	3030	21.83
29	A"	3029	3005	19.64
30	A"	3023	2999	8.43
31	A"	2992	2969	15.91
32	A"	2960	2937	32.35
33	A"	1476	1465	0.43
34	A"	1465	1453	0.55
35	A"	1378	1367	3.34
36	A"	1339	1328	4.42
37	A"	1289	1279	0.18
38	A"	1184	1175	2.40
39	A"	1065	1056	0.01
40	A"	947	939	0.41
41	A"	935	928	0.66
42	A"	902	895	0.11
43	A"	755	749	2.59
44	A"	358	355	0.02
45	A"	232	230	0.06
46	A"	154	153	11.76
47	A"	96	95	2.40
48	A"	49	48	8.50

Unscaled Zero Point Vibrational Energy (zpe) 34198.5 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 33935.1 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 BLYP/6-31G**

A	B	C
0.19404	0.03858	0.03600

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.558	0.675	0.000
H2	1.908	1.725	0.000
S3	-2.584	-0.287	0.000
H4	-2.961	-1.595	0.000
C5	-0.735	-0.595	0.000
C6	0.000	0.761	0.000
C7	2.120	0.008	1.279
C8	2.120	0.008	-1.279
H9	-0.484	-1.184	0.893
H10	-0.484	-1.184	-0.893
H11	-0.321	1.339	-0.885
H12	-0.321	1.339	0.885
H13	3.220	0.077	-1.305
H14	3.220	0.077	1.305
H15	1.860	-1.063	1.331
H16	1.860	-1.063	-1.331
H17	1.732	0.493	2.190
H18	1.732	0.493	-2.190

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.1066	4.2517	5.0568	2.6203	1.5601	1.5481	1.5481	2.9019	2.9019	2.1803	2.1803	2.1960	2.1960	2.2097	2.2097	2.2042	2.2042
H2	1.1066		4.9215	5.8928	3.5158	2.1372	2.1514	2.1514	3.8701	3.8701	2.4289	2.4289	2.4776	2.4776	3.0894	3.0894	2.5189	2.5189
S3	4.2517	4.9215		1.3610	1.8744	2.7884	4.8834	4.8834	2.4521	2.4521	2.9235	2.9235	5.9594	5.9594	4.7032	4.7032	4.9015	4.9015
H4	5.0568	5.8928	1.3610		2.4409	3.7842	5.4791	5.4791	2.6654	2.6654	4.0448	4.0448	6.5345	6.5345	5.0297	5.0297	5.5832	5.5832
C5	2.6203	3.5158	1.8744	2.4409		1.5420	3.1854	3.1854	1.0995	1.0995	2.1661	2.1661	4.2179	4.2179	2.9536	2.9536	3.4725	3.4725
C6	1.5601	2.1372	2.7884	3.7842	1.5420		2.5879	2.5879	2.1947	2.1947	1.1044	1.1044	3.5408	3.5408	2.9255	2.9255	2.8046	2.8046
C7	1.5481	2.1514	4.8834	5.4791	3.1854	2.5879		2.5576	2.8892	3.5941	3.5231	2.8082	2.8089	1.1022	1.1028	2.8331	1.1025	3.5237
C8	1.5481	2.1514	4.8834	5.4791	3.1854	2.5879	2.5576		3.5941	2.8892	2.8082	3.5231	1.1022	2.8089	2.8331	1.1028	3.5237	1.1025
H9	2.9019	3.8701	2.4521	2.6654	1.0995	2.1947	2.8892	3.5941		1.7869	3.0910	2.5282	4.4875	3.9337	2.3872	3.2337	3.0656	4.1501
H10	2.9019	3.8701	2.4521	2.6654	1.0995	2.1947	3.5941	2.8892	1.7869		2.5282	3.0910	3.9337	4.4875	3.2337	2.3872	4.1501	3.0656
H11	2.1803	2.4289	2.9235	4.0448	2.1661	1.1044	3.5231	2.8082	3.0910	2.5282		1.7697	3.7822	4.3502	3.9289	3.2747	3.7925	2.5754
H12	2.1803	2.4289	2.9235	4.0448	2.1661	1.1044	2.8082	3.5231	2.5282	3.0910	1.7697		4.3502	3.7822	3.2747	3.9289	2.5754	3.7925
H13	2.1960	2.4776	5.9594	6.5345	4.2179	3.5408	2.8089	1.1022	4.4875	3.9337	3.7822	4.3502		2.6099	3.1778	1.7744	3.8210	1.7803
H14	2.1960	2.4776	5.9594	6.5345	4.2179	3.5408	1.1022	2.8089	3.9337	4.4875	4.3502	3.7822	2.6099		1.7744	3.1778	1.7803	3.8210
H15	2.2097	3.0894	4.7032	5.0297	2.9536	2.9255	1.1028	2.8331	2.3872	3.2337	3.9289	3.2747	3.1778	1.7744		2.6627	1.7809	3.8513
H16	2.2097	3.0894	4.7032	5.0297	2.9536	2.9255	2.8331	1.1028	3.2337	2.3872	3.2747	3.9289	1.7744	3.1778	2.6627		3.8513	1.7809
H17	2.2042	2.5189	4.9015	5.5832	3.4725	2.8046	1.1025	3.5237	3.0656	4.1501	3.7925	2.5754	3.8210	1.7803	1.7809	3.8513		4.3795
H18	2.2042	2.5189	4.9015	5.5832	3.4725	2.8046	3.5237	1.1025	4.1501	3.0656	2.5754	3.7925	1.7803	3.8210	3.8513	1.7809	4.3795

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	115.277	C1	C6	H11	108.618
C1	C6	H12	108.618	C1	C7	H14	110.786
C1	C7	H15	111.840	C1	C7	H17	111.416
C1	C8	H13	110.786	C1	C8	H16	111.840
C1	C8	H18	111.416	H2	C1	C6	105.264
H2	C1	C7	107.094	H2	C1	C8	107.094
S3	C5	C6	109.021	S3	C5	H9	108.244
S3	C5	H10	108.244	H4	S3	C5	96.663
C5	C6	H11	108.742	C5	C6	H12	108.742
C6	C1	C7	112.738	C6	C1	C8	112.738
C6	C5	H9	111.268	C6	C5	H10	111.268
C7	C1	C8	111.391	H9	C5	H10	108.702
H11	C6	H12	106.494	H13	C8	H16	107.171
H13	C8	H18	107.711	H14	C7	H15	107.171
H14	C7	H17	107.711	H15	C7	H17	107.711
H16	C8	H18	107.711

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.024
2	H	0.074
3	S	-0.064
4	H	0.050
5	C	-0.293
6	C	-0.147
7	C	-0.280
8	C	-0.280
9	H	0.123
10	H	0.123
11	H	0.093
12	H	0.093
13	H	0.089
14	H	0.089
15	H	0.089
16	H	0.089
17	H	0.089
18	H	0.089

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

	x	y	z	Total
	1.650	-0.856	0.000	1.859
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.197	3.181	0.000
y	3.181	-44.972	0.000
z	0.000	0.000	-48.951

Traceless
	x	y	z
x	-4.235	3.181	0.000
y	3.181	5.103	0.000
z	0.000	0.000	-0.867

Polar
3z²-r²	-1.735
x²-y²	-6.225
xy	3.181
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	319.122
(<r²>)^1/2	17.864

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

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

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

States and conformations

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