CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-596.067813
Energy at 298.15K	-596.080693
HF Energy	-596.067813
Nuclear repulsion energy	300.739859

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3083	2983	73.77
2	A'	3082	2982	54.51
3	A'	3062	2963	18.63
4	A'	3024	2925	4.07
5	A'	3016	2918	33.89
6	A'	2995	2898	11.62
7	A'	2670	2583	4.48
8	A'	1512	1463	9.36
9	A'	1510	1460	9.73
10	A'	1498	1449	0.55
11	A'	1487	1439	6.75
12	A'	1425	1379	6.91
13	A'	1395	1350	0.44
14	A'	1341	1298	18.02
15	A'	1263	1222	9.06
16	A'	1204	1165	2.56
17	A'	1143	1105	2.38
18	A'	1014	981	0.38
19	A'	978	946	0.93
20	A'	865	837	0.26
21	A'	772	747	0.50
22	A'	743	719	7.03
23	A'	523	506	0.53
24	A'	380	368	0.45
25	A'	251	243	0.73
26	A'	244	236	0.40
27	A'	182	177	1.40
28	A"	3113	3012	10.03
29	A"	3080	2980	17.64
30	A"	3075	2975	7.51
31	A"	3045	2946	14.99
32	A"	3018	2920	33.18
33	A"	1499	1450	0.90
34	A"	1488	1440	0.64
35	A"	1404	1358	8.15
36	A"	1376	1331	2.34
37	A"	1320	1277	0.01
38	A"	1214	1175	3.08
39	A"	1092	1057	0.02
40	A"	973	942	0.33
41	A"	960	929	0.60
42	A"	926	896	0.04
43	A"	769	744	2.42
44	A"	367	355	0.02
45	A"	235	227	0.06
46	A"	181	175	10.57
47	A"	101	98	0.91
48	A"	59	57	5.03

Unscaled Zero Point Vibrational Energy (zpe) 34977.4 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 33840.7 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.19836	0.03957	0.03692

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.606	-0.476	0.000
H2	2.540	0.094	0.000
S3	-2.131	1.420	0.000
H4	-3.258	0.686	0.000
C5	-0.939	0.019	0.000
C6	0.482	0.580	0.000
C7	1.606	-1.342	1.265
C8	1.606	-1.342	-1.265
H9	-1.118	-0.589	0.884
H10	-1.118	-0.589	-0.884
H11	0.605	1.222	-0.876
H12	0.605	1.222	0.876
H13	2.489	-1.982	-1.293
H14	2.489	-1.982	1.293
H15	0.732	-1.993	1.308
H16	0.732	-1.993	-1.308
H17	1.611	-0.728	2.168
H18	1.611	-0.728	-2.168

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0942	4.1901	5.0009	2.5930	1.5420	1.5330	1.5330	2.8660	2.8660	2.1569	2.1569	2.1724	2.1724	2.1860	2.1860	2.1822	2.1822
H2	1.0942		4.8554	5.8283	3.4804	2.1144	2.1294	2.1294	3.8248	3.8248	2.4050	2.4050	2.4462	2.4462	3.0561	3.0561	2.4976	2.4976
S3	4.1901	4.8554		1.3451	1.8393	2.7447	4.8156	4.8156	2.4176	2.4176	2.8794	2.8794	5.8810	5.8810	4.6428	4.6428	4.8281	4.8281
H4	5.0009	5.8283	1.3451		2.4128	3.7418	5.4195	5.4195	2.6437	2.6437	3.9973	3.9973	6.4668	6.4668	4.9808	4.9808	5.5139	5.5139
C5	2.5930	3.4804	1.8393	2.4128		1.5286	3.1511	3.1511	1.0877	1.0877	2.1451	2.1451	4.1747	4.1747	2.9243	2.9243	3.4291	3.4291
C6	1.5420	2.1144	2.7447	3.7418	1.5286		2.5605	2.5605	2.1701	2.1701	1.0930	1.0930	3.5018	3.5018	2.8977	2.8977	2.7718	2.7718
C7	1.5330	2.1294	4.8156	5.4195	3.1511	2.5605		2.5298	2.8513	3.5502	3.4870	2.7798	2.7806	1.0911	1.0914	2.7942	1.0915	3.4869
C8	1.5330	2.1294	4.8156	5.4195	3.1511	2.5605	2.5298		3.5502	2.8513	2.7798	3.4870	1.0911	2.7806	2.7942	1.0914	3.4869	1.0915
H9	2.8660	3.8248	2.4176	2.6437	1.0877	2.1701	2.8513	3.5502		1.7684	3.0574	2.4999	4.4372	3.8879	2.3605	3.1933	3.0184	4.0960
H10	2.8660	3.8248	2.4176	2.6437	1.0877	2.1701	3.5502	2.8513	1.7684		2.4999	3.0574	3.8879	4.4372	3.1933	2.3605	4.0960	3.0184
H11	2.1569	2.4050	2.8794	3.9973	2.1451	1.0930	3.4870	2.7798	3.0574	2.4999		1.7518	3.7402	4.3034	3.8892	3.2472	3.7520	2.5462
H12	2.1569	2.4050	2.8794	3.9973	2.1451	1.0930	2.7798	3.4870	2.4999	3.0574	1.7518		4.3034	3.7402	3.2472	3.8892	2.5462	3.7520
H13	2.1724	2.4462	5.8810	6.4668	4.1747	3.5018	2.7806	1.0911	4.4372	3.8879	3.7402	4.3034		2.5857	3.1387	1.7576	3.7839	1.7631
H14	2.1724	2.4462	5.8810	6.4668	4.1747	3.5018	1.0911	2.7806	3.8879	4.4372	4.3034	3.7402	2.5857		1.7576	3.1387	1.7631	3.7839
H15	2.1860	3.0561	4.6428	4.9808	2.9243	2.8977	1.0914	2.7942	2.3605	3.1933	3.8892	3.2472	3.1387	1.7576		2.6154	1.7645	3.8015
H16	2.1860	3.0561	4.6428	4.9808	2.9243	2.8977	2.7942	1.0914	3.1933	2.3605	3.2472	3.8892	1.7576	3.1387	2.6154		3.8015	1.7645
H17	2.1822	2.4976	4.8281	5.5139	3.4291	2.7718	1.0915	3.4869	3.0184	4.0960	3.7520	2.5462	3.7839	1.7631	1.7645	3.8015		4.3351
H18	2.1822	2.4976	4.8281	5.5139	3.4291	2.7718	3.4869	1.0915	4.0960	3.0184	2.5462	3.7520	1.7631	3.7839	3.8015	1.7645	4.3351

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	115.228	C1	C6	H11	108.687
C1	C6	H12	108.687	C1	C7	H14	110.640
C1	C7	H15	111.702	C1	C7	H17	111.391
C1	C8	H13	110.640	C1	C8	H16	111.702
C1	C8	H18	111.391	H2	C1	C6	105.394
H2	C1	C7	107.114	H2	C1	C8	107.114
S3	C5	C6	108.812	S3	C5	H9	108.635
S3	C5	H10	108.635	H4	S3	C5	97.304
C5	C6	H11	108.682	C5	C6	H12	108.682
C6	C1	C7	112.756	C6	C1	C8	112.756
C6	C5	H9	110.966	C6	C5	H10	110.966
C7	C1	C8	111.206	H9	C5	H10	108.769
H11	C6	H12	106.530	H13	C8	H16	107.282
H13	C8	H18	107.770	H14	C7	H15	107.282
H14	C7	H17	107.770	H15	C7	H17	107.868
H16	C8	H18	107.868

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.822
2	H	0.171
3	S	-0.291
4	H	0.026
5	C	-0.354
6	C	-0.292
7	C	-0.932
8	C	-0.932
9	H	0.187
10	H	0.187
11	H	0.181
12	H	0.181
13	H	0.146
14	H	0.146
15	H	0.208
16	H	0.208
17	H	0.169
18	H	0.169

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

	x	y	z	Total
	0.844	-1.550	0.000	1.765
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.708	3.553	0.000
y	3.553	-51.245	0.000
z	0.000	0.000	-49.812

Traceless
	x	y	z
x	3.820	3.553	0.000
y	3.553	-2.985	0.000
z	0.000	0.000	-0.836

Polar
3z²-r²	-1.671
x²-y²	4.537
xy	3.553
xz	0.000
yz	0.000

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

	x	y	z
x	14.237	-1.878	0.000
y	-1.878	12.544	0.000
z	0.000	0.000	11.963

<r²> (average value of r²) Å²

<r²>	312.649
(<r²>)^1/2	17.682

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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