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	-595.783915
Energy at 298.15K	-595.796575
HF Energy	-595.783915
Nuclear repulsion energy	297.080991

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'	3028	3003	77.30
2	A'	3026	3002	69.01
3	A'	2999	2975	26.89
4	A'	2966	2942	5.42
5	A'	2956	2932	33.47
6	A'	2927	2904	18.61
7	A'	2571	2550	34.75
8	A'	1504	1492	5.95
9	A'	1501	1489	5.81
10	A'	1485	1473	0.20
11	A'	1476	1465	7.05
12	A'	1414	1402	3.48
13	A'	1369	1358	1.51
14	A'	1313	1303	28.16
15	A'	1246	1236	17.48
16	A'	1177	1168	3.01
17	A'	1118	1109	4.29
18	A'	989	981	0.78
19	A'	951	943	1.49
20	A'	839	832	0.55
21	A'	749	743	0.51
22	A'	709	703	8.52
23	A'	507	503	0.69
24	A'	369	366	0.61
25	A'	243	241	1.03
26	A'	236	234	0.71
27	A'	176	175	1.64
28	A"	3051	3026	23.36
29	A"	3025	3000	20.84
30	A"	3019	2995	8.73
31	A"	2987	2963	16.57
32	A"	2961	2937	33.43
33	A"	1491	1479	0.51
34	A"	1480	1468	0.55
35	A"	1393	1381	3.46
36	A"	1350	1339	4.64
37	A"	1297	1287	0.15
38	A"	1192	1182	2.57
39	A"	1072	1064	0.04
40	A"	953	945	0.45
41	A"	942	934	0.71
42	A"	910	903	0.08
43	A"	759	753	2.63
44	A"	358	355	0.02
45	A"	227	225	0.35
46	A"	189	188	16.25
47	A"	99	99	1.11
48	A"	62	61	5.50

Unscaled Zero Point Vibrational Energy (zpe) 34329.5 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 34051.4 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
0.19392	0.03857	0.03599

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	1.621	-0.494	0.000
H2	2.568	0.078	0.000
S3	-2.151	1.452	0.000
H4	-3.294	0.710	0.000
C5	-0.952	0.029	0.000
C6	0.491	0.582	0.000
C7	1.621	-1.368	1.280
C8	1.621	-1.368	-1.280
H9	-1.131	-0.590	0.892
H10	-1.131	-0.590	-0.892
H11	0.621	1.231	-0.885
H12	0.621	1.231	0.885
H13	2.514	-2.015	-1.311
H14	2.514	-2.015	1.311
H15	0.738	-2.029	1.326
H16	0.738	-2.029	-1.326
H17	1.625	-0.748	2.193
H18	1.625	-0.748	-2.193

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.1067	4.2446	5.0604	2.6252	1.5602	1.5499	1.5499	2.8948	2.8948	2.1816	2.1816	2.1978	2.1978	2.2121	2.2121	2.2074	2.2074
H2	1.1067		4.9153	5.8963	3.5202	2.1371	2.1511	2.1511	3.8637	3.8637	2.4301	2.4301	2.4708	2.4708	3.0898	3.0898	2.5261	2.5261
S3	4.2446	4.9153		1.3624	1.8612	2.7821	4.8806	4.8806	2.4503	2.4503	2.9181	2.9181	5.9584	5.9584	4.7144	4.7144	4.8897	4.8897
H4	5.0604	5.8963	1.3624		2.4396	3.7876	5.4877	5.4877	2.6764	2.6764	4.0471	4.0471	6.5481	6.5481	5.0521	5.0521	5.5797	5.5797
C5	2.6252	3.5202	1.8612	2.4396		1.5454	3.1950	3.1950	1.1003	1.1003	2.1679	2.1679	4.2315	4.2315	2.9748	2.9748	3.4714	3.4714
C6	1.5602	2.1371	2.7821	3.7876	1.5454		2.5919	2.5919	2.1913	2.1913	1.1049	1.1049	3.5434	3.5434	2.9390	2.9390	2.8042	2.8042
C7	1.5499	2.1511	4.8806	5.4877	3.1950	2.5919		2.5595	2.8864	3.5915	3.5274	2.8129	2.8157	1.1030	1.1034	2.8294	1.1035	3.5273
C8	1.5499	2.1511	4.8806	5.4877	3.1950	2.5919	2.5595		3.5915	2.8864	2.8129	3.5274	1.1030	2.8157	2.8294	1.1034	3.5273	1.1035
H9	2.8948	3.8637	2.4503	2.6764	1.1003	2.1913	2.8864	3.5915		1.7844	3.0889	2.5265	4.4915	3.9363	2.3993	3.2387	3.0518	4.1399
H10	2.8948	3.8637	2.4503	2.6764	1.1003	2.1913	3.5915	2.8864	1.7844		2.5265	3.0889	3.9363	4.4915	3.2387	2.3993	4.1399	3.0518
H11	2.1816	2.4301	2.9181	4.0471	2.1679	1.1049	3.5274	2.8129	3.0889	2.5265		1.7699	3.7821	4.3526	3.9408	3.2918	3.7946	2.5763
H12	2.1816	2.4301	2.9181	4.0471	2.1679	1.1049	2.8129	3.5274	2.5265	3.0889	1.7699		4.3526	3.7821	3.2918	3.9408	2.5763	3.7946
H13	2.1978	2.4708	5.9584	6.5481	4.2315	3.5434	2.8157	1.1030	4.4915	3.9363	3.7821	4.3526		2.6221	3.1790	1.7753	3.8303	1.7810
H14	2.1978	2.4708	5.9584	6.5481	4.2315	3.5434	1.1030	2.8157	3.9363	4.4915	4.3526	3.7821	2.6221		1.7753	3.1790	1.7810	3.8303
H15	2.2121	3.0898	4.7144	5.0521	2.9748	2.9390	1.1034	2.8294	2.3993	3.2387	3.9408	3.2918	3.1790	1.7753		2.6521	1.7823	3.8480
H16	2.2121	3.0898	4.7144	5.0521	2.9748	2.9390	2.8294	1.1034	3.2387	2.3993	3.2918	3.9408	1.7753	3.1790	2.6521		3.8480	1.7823
H17	2.2074	2.5261	4.8897	5.5797	3.4714	2.8042	1.1035	3.5273	3.0518	4.1399	3.7946	2.5763	3.8303	1.7810	1.7823	3.8480		4.3854
H18	2.2074	2.5261	4.8897	5.5797	3.4714	2.8042	3.5273	1.1035	4.1399	3.0518	2.5763	3.7946	1.7810	3.8303	3.8480	1.7823	4.3854

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	115.407	C1	C6	H11	108.684
C1	C6	H12	108.684	C1	C7	H14	110.752
C1	C7	H15	111.867	C1	C7	H17	111.489
C1	C8	H13	110.752	C1	C8	H16	111.867
C1	C8	H18	111.489	H2	C1	C6	105.250
H2	C1	C7	106.959	H2	C1	C8	106.959
S3	C5	C6	109.153	S3	C5	H9	108.931
S3	C5	H10	108.931	H4	S3	C5	97.150
C5	C6	H11	108.630	C5	C6	H12	108.630
C6	C1	C7	112.898	C6	C1	C8	112.898
C6	C5	H9	110.714	C6	C5	H10	110.714
C7	C1	C8	111.323	H9	C5	H10	108.358
H11	C6	H12	106.441	H13	C8	H16	107.146
H13	C8	H18	107.643	H14	C7	H15	107.146
H14	C7	H17	107.643	H15	C7	H17	107.730
H16	C8	H18	107.730

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	-0.030
2	H	0.109
3	S	-0.096
4	H	0.082
5	C	-0.367
6	C	-0.232
7	C	-0.410
8	C	-0.410
9	H	0.160
10	H	0.160
11	H	0.131
12	H	0.131
13	H	0.129
14	H	0.129
15	H	0.128
16	H	0.128
17	H	0.129
18	H	0.129

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

	x	y	z	Total
	0.715	-1.729	0.000	1.872
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.471	3.651	0.000
y	3.651	-50.783	0.000
z	0.000	0.000	-49.023

Traceless
	x	y	z
x	4.432	3.651	0.000
y	3.651	-3.536	0.000
z	0.000	0.000	-0.896

Polar
3z²-r²	-1.792
x²-y²	5.312
xy	3.651
xz	0.000
yz	0.000

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

	x	y	z
x	12.254	-1.689	0.000
y	-1.689	10.366	0.000
z	0.000	0.000	9.271

<r²> (average value of r²) Å²

<r²>	319.275
(<r²>)^1/2	17.868

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-)