CCCBDB calculation results Page

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

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-596.066610
Energy at 298.15K	-596.079460
HF Energy	-596.066610
Nuclear repulsion energy	300.985257

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 B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3089	2973	76.42
2	A'	3088	2972	52.09
3	A'	3064	2949	21.53
4	A'	3028	2915	4.16
5	A'	3021	2908	34.45
6	A'	3001	2889	10.66
7	A'	2669	2569	6.03
8	A'	1513	1456	9.60
9	A'	1510	1453	9.19
10	A'	1498	1442	0.56
11	A'	1488	1432	6.89
12	A'	1427	1374	6.90
13	A'	1395	1343	0.47
14	A'	1341	1291	17.71
15	A'	1266	1219	8.18
16	A'	1204	1159	2.63
17	A'	1143	1100	2.46
18	A'	1016	978	0.45
19	A'	980	943	0.97
20	A'	869	836	0.24
21	A'	774	745	0.53
22	A'	749	721	5.76
23	A'	524	505	0.65
24	A'	380	366	0.43
25	A'	249	239	1.04
26	A'	242	233	0.05
27	A'	181	174	1.42
28	A"	3115	2998	13.87
29	A"	3086	2971	18.32
30	A"	3081	2966	7.45
31	A"	3050	2936	14.65
32	A"	3023	2910	33.04
33	A"	1499	1443	0.90
34	A"	1488	1433	0.59
35	A"	1407	1354	8.41
36	A"	1376	1325	2.21
37	A"	1320	1270	0.00
38	A"	1215	1170	3.44
39	A"	1094	1053	0.06
40	A"	975	938	0.32
41	A"	960	924	0.61
42	A"	928	893	0.04
43	A"	772	743	2.32
44	A"	366	352	0.02
45	A"	229	220	0.20
46	A"	188	181	11.92
47	A"	99	96	0.89
48	A"	58	56	4.98

Unscaled Zero Point Vibrational Energy (zpe) 35017.8 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 33708.1 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 B3LYP/Def2TZVPP

A	B	C
0.19834	0.03967	0.03701

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.596	-0.512	0.000
H2	2.537	0.047	0.000
S3	-2.109	1.468	0.000
H4	-3.257	0.772	0.000
C5	-0.953	0.041	0.000
C6	0.485	0.563	0.000
C7	1.596	-1.377	1.266
C8	1.596	-1.377	-1.266
H9	-1.149	-0.563	0.884
H10	-1.149	-0.563	-0.884
H11	0.620	1.206	-0.875
H12	0.620	1.206	0.875
H13	2.475	-2.022	-1.295
H14	2.475	-2.022	1.295
H15	0.720	-2.026	1.312
H16	0.720	-2.026	-1.312
H17	1.605	-0.763	2.170
H18	1.605	-0.763	-2.170

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0952	4.2002	5.0192	2.6082	1.5458	1.5334	1.5334	2.8843	2.8843	2.1602	2.1602	2.1749	2.1749	2.1865	2.1865	2.1844	2.1844
H2	1.0952		4.8582	5.8389	3.4904	2.1161	2.1255	2.1255	3.8398	3.8398	2.4043	2.4043	2.4418	2.4418	3.0534	3.0534	2.4968	2.4968
S3	4.2002	4.8582		1.3426	1.8359	2.7469	4.8390	4.8390	2.4130	2.4130	2.8777	2.8777	5.9049	5.9049	4.6823	4.6823	4.8455	4.8455
H4	5.0192	5.8389	1.3426		2.4165	3.7474	5.4555	5.4555	2.6458	2.6458	3.9981	3.9981	6.5065	6.5065	5.0354	5.0354	5.5409	5.5409
C5	2.6082	3.4904	1.8359	2.4165		1.5300	3.1797	3.1797	1.0879	1.0879	2.1441	2.1441	4.2056	4.2056	2.9650	2.9650	3.4497	3.4497
C6	1.5458	2.1161	2.7469	3.7474	1.5300		2.5690	2.5690	2.1724	2.1724	1.0937	1.0937	3.5101	3.5101	2.9118	2.9118	2.7790	2.7790
C7	1.5334	2.1255	4.8390	5.4555	3.1797	2.5690		2.5330	2.8888	3.5807	3.4933	2.7880	2.7840	1.0914	1.0914	2.7998	1.0918	3.4906
C8	1.5334	2.1255	4.8390	5.4555	3.1797	2.5690	2.5330		3.5807	2.8888	2.7880	3.4933	1.0914	2.7840	2.7998	1.0914	3.4906	1.0918
H9	2.8843	3.8398	2.4130	2.6458	1.0879	2.1724	2.8888	3.5807		1.7671	3.0578	2.5018	4.4737	3.9291	2.4119	3.2335	3.0468	4.1172
H10	2.8843	3.8398	2.4130	2.6458	1.0879	2.1724	3.5807	2.8888	1.7671		2.5018	3.0578	3.9291	4.4737	3.2335	2.4119	4.1172	3.0468
H11	2.1602	2.4043	2.8777	3.9981	2.1441	1.0937	3.4933	2.7880	3.0578	2.5018		1.7491	3.7463	4.3087	3.9030	3.2623	3.7570	2.5544
H12	2.1602	2.4043	2.8777	3.9981	2.1441	1.0937	2.7880	3.4933	2.5018	3.0578	1.7491		4.3087	3.7463	3.2623	3.9030	2.5544	3.7570
H13	2.1749	2.4418	5.9049	6.5065	4.2056	3.5101	2.7840	1.0914	4.4737	3.9291	3.7463	4.3087		2.5897	3.1433	1.7559	3.7875	1.7625
H14	2.1749	2.4418	5.9049	6.5065	4.2056	3.5101	1.0914	2.7840	3.9291	4.4737	4.3087	3.7463	2.5897		1.7559	3.1433	1.7625	3.7875
H15	2.1865	3.0534	4.6823	5.0354	2.9650	2.9118	1.0914	2.7998	2.4119	3.2335	3.9030	3.2623	3.1433	1.7559		2.6246	1.7643	3.8082
H16	2.1865	3.0534	4.6823	5.0354	2.9650	2.9118	2.7998	1.0914	3.2335	2.4119	3.2623	3.9030	1.7559	3.1433	2.6246		3.8082	1.7643
H17	2.1844	2.4968	4.8455	5.5409	3.4497	2.7790	1.0918	3.4906	3.0468	4.1172	3.7570	2.5544	3.7875	1.7625	1.7643	3.8082		4.3396
H18	2.1844	2.4968	4.8455	5.5409	3.4497	2.7790	3.4906	1.0918	4.1172	3.0468	2.5544	3.7570	1.7625	3.7875	3.8082	1.7643	4.3396

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	115.983	C1	C6	H11	108.643
C1	C6	H12	108.643	C1	C7	H14	110.786
C1	C7	H15	111.713	C1	C7	H17	111.515
C1	C8	H13	110.786	C1	C8	H16	111.713
C1	C8	H18	111.515	H2	C1	C6	105.217
H2	C1	C7	106.735	H2	C1	C8	106.735
S3	C5	C6	109.056	S3	C5	H9	108.519
S3	C5	H10	108.519	H4	S3	C5	97.769
C5	C6	H11	108.473	C5	C6	H12	108.473
C6	C1	C7	113.087	C6	C1	C8	113.087
C6	C5	H9	111.034	C6	C5	H10	111.034
C7	C1	C8	111.364	H9	C5	H10	108.611
H11	C6	H12	106.195	H13	C8	H16	107.116
H13	C8	H18	107.673	H14	C7	H15	107.116
H14	C7	H17	107.673	H15	C7	H17	107.831
H16	C8	H18	107.831

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.052
2	H	0.041
3	S	-0.196
4	H	0.092
5	C	-0.155
6	C	-0.111
7	C	-0.274
8	C	-0.274
9	H	0.101
10	H	0.101
11	H	0.077
12	H	0.077
13	H	0.082
14	H	0.082
15	H	0.070
16	H	0.070
17	H	0.083
18	H	0.083

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

	x	y	z	Total
	0.761	-1.516	0.000	1.696
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.342	3.450	0.000
y	3.450	-51.066	0.000
z	0.000	0.000	-49.551

Traceless
	x	y	z
x	3.967	3.450	0.000
y	3.450	-3.120	0.000
z	0.000	0.000	-0.847

Polar
3z²-r²	-1.693
x²-y²	4.724
xy	3.450
xz	0.000
yz	0.000

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

	x	y	z
x	13.594	-1.838	0.000
y	-1.838	11.864	0.000
z	0.000	0.000	10.768

<r²> (average value of r²) Å²

<r²>	311.889
(<r²>)^1/2	17.660

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

using model chemistry: B3LYP/Def2TZVPP

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: B3LYP/Def2TZVPP

States and conformations

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