CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-595.903441
Energy at 298.15K	-595.916065
Nuclear repulsion energy	298.051803

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3010	3001	81.40
2	A'	3009	3000	59.32
3	A'	2991	2982	20.32
4	A'	2955	2946	5.78
5	A'	2946	2937	33.86
6	A'	2923	2914	12.59
7	A'	2578	2571	9.39
8	A'	1478	1474	9.69
9	A'	1475	1471	6.18
10	A'	1463	1459	0.28
11	A'	1453	1448	6.26
12	A'	1389	1385	5.50
13	A'	1355	1351	1.21
14	A'	1295	1291	17.54
15	A'	1227	1223	9.77
16	A'	1165	1162	3.28
17	A'	1108	1105	2.78
18	A'	977	974	0.39
19	A'	940	937	0.54
20	A'	829	827	0.16
21	A'	741	739	0.30
22	A'	704	702	7.49
23	A'	505	504	0.48
24	A'	372	370	0.50
25	A'	237	236	0.92
26	A'	234	234	0.39
27	A'	170	170	1.24
28	A"	3038	3028	16.40
29	A"	3007	2998	19.42
30	A"	3002	2993	8.02
31	A"	2971	2962	16.51
32	A"	2950	2941	35.34
33	A"	1465	1461	0.89
34	A"	1454	1450	0.51
35	A"	1368	1364	5.01
36	A"	1336	1332	3.92
37	A"	1286	1283	0.02
38	A"	1180	1176	3.49
39	A"	1057	1054	0.00
40	A"	941	938	0.51
41	A"	934	931	0.39
42	A"	901	898	0.02
43	A"	753	751	2.14
44	A"	356	355	0.02
45	A"	224	223	0.04
46	A"	165	164	9.67
47	A"	100	100	2.01
48	A"	52	52	4.59

Unscaled Zero Point Vibrational Energy (zpe) 34034.1 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 33932.0 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/cc-pVTZ

A	B	C
0.19544	0.03876	0.03615

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.554	0.669	0.000
H2	1.898	1.715	0.000
S3	-2.577	-0.280	0.000
H4	-2.963	-1.579	0.000
C5	-0.737	-0.597	0.000
C6	0.000	0.752	0.000
C7	2.118	0.007	1.276
C8	2.118	0.007	-1.276
H9	-0.494	-1.185	0.890
H10	-0.494	-1.185	-0.890
H11	-0.319	1.328	-0.881
H12	-0.319	1.328	0.881
H13	3.213	0.080	-1.300
H14	3.213	0.080	1.300
H15	1.861	-1.060	1.330
H16	1.861	-1.060	-1.330
H17	1.731	0.491	2.182
H18	1.731	0.491	-2.182

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.1011	4.2388	5.0458	2.6171	1.5562	1.5442	1.5442	2.9022	2.9022	2.1719	2.1719	2.1881	2.1881	2.2024	2.2024	2.1965	2.1965
H2	1.1011		4.9000	5.8726	3.5055	2.1286	2.1433	2.1433	3.8631	3.8631	2.4168	2.4168	2.4677	2.4677	3.0768	3.0768	2.5076	2.5076
S3	4.2388	4.9000		1.3559	1.8680	2.7762	4.8738	4.8738	2.4396	2.4396	2.9090	2.9090	5.9449	5.9449	4.6988	4.6988	4.8903	4.8903
H4	5.0458	5.8726	1.3559		2.4337	3.7705	5.4735	5.4735	2.6542	2.6542	4.0279	4.0279	6.5255	6.5255	5.0313	5.0313	5.5750	5.5750
C5	2.6171	3.5055	1.8680	2.4337		1.5373	3.1843	3.1843	1.0938	1.0938	2.1582	2.1582	4.2123	4.2123	2.9548	2.9548	3.4688	3.4688
C6	1.5562	2.1286	2.7762	3.7705	1.5373		2.5824	2.5824	2.1882	2.1882	1.0996	1.0996	3.5302	3.5302	2.9181	2.9181	2.7974	2.7974
C7	1.5442	2.1433	4.8738	5.4735	3.1843	2.5824		2.5518	2.8965	3.5962	3.5120	2.8000	2.7996	1.0975	1.0980	2.8269	1.0979	3.5131
C8	1.5442	2.1433	4.8738	5.4735	3.1843	2.5824	2.5518		3.5962	2.8965	2.8000	3.5120	1.0975	2.7996	2.8269	1.0980	3.5131	1.0979
H9	2.9022	3.8631	2.4396	2.6542	1.0938	2.1882	2.8965	3.5962		1.7804	3.0793	2.5192	4.4870	3.9377	2.3993	3.2390	3.0702	4.1468
H10	2.9022	3.8631	2.4396	2.6542	1.0938	2.1882	3.5962	2.8965	1.7804		2.5192	3.0793	3.9377	4.4870	3.2390	2.3993	4.1468	3.0702
H11	2.1719	2.4168	2.9090	4.0279	2.1582	1.0996	3.5120	2.8000	3.0793	2.5192		1.7612	3.7689	4.3340	3.9167	3.2645	3.7792	2.5683
H12	2.1719	2.4168	2.9090	4.0279	2.1582	1.0996	2.8000	3.5120	2.5192	3.0793	1.7612		4.3340	3.7689	3.2645	3.9167	2.5683	3.7792
H13	2.1881	2.4677	5.9449	6.5255	4.2123	3.5302	2.7996	1.0975	4.4870	3.9377	3.7689	4.3340		2.5995	3.1682	1.7678	3.8063	1.7729
H14	2.1881	2.4677	5.9449	6.5255	4.2123	3.5302	1.0975	2.7996	3.9377	4.4870	4.3340	3.7689	2.5995		1.7678	3.1682	1.7729	3.8063
H15	2.2024	3.0768	4.6988	5.0313	2.9548	2.9181	1.0980	2.8269	2.3993	3.2390	3.9167	3.2645	3.1682	1.7678		2.6592	1.7741	3.8409
H16	2.2024	3.0768	4.6988	5.0313	2.9548	2.9181	2.8269	1.0980	3.2390	2.3993	3.2645	3.9167	1.7678	3.1682	2.6592		3.8409	1.7741
H17	2.1965	2.5076	4.8903	5.5750	3.4688	2.7974	1.0979	3.5131	3.0702	4.1468	3.7792	2.5683	3.8063	1.7729	1.7741	3.8409		4.3642
H18	2.1965	2.5076	4.8903	5.5750	3.4688	2.7974	3.5131	1.0979	4.1468	3.0702	2.5683	3.7792	1.7729	3.8063	3.8409	1.7741	4.3642

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	115.563	C1	C6	H11	108.509
C1	C6	H12	108.509	C1	C7	H14	110.709
C1	C7	H15	111.821	C1	C7	H17	111.354
C1	C8	H13	110.709	C1	C8	H16	111.821
C1	C8	H18	111.354	H2	C1	C6	105.169
H2	C1	C7	107.047	H2	C1	C8	107.047
S3	C5	C6	108.840	S3	C5	H9	108.048
S3	C5	H10	108.048	H4	S3	C5	96.744
C5	C6	H11	108.727	C5	C6	H12	108.727
C6	C1	C7	112.802	C6	C1	C8	112.802
C6	C5	H9	111.422	C6	C5	H10	111.422
C7	C1	C8	111.429	H9	C5	H10	108.944
H11	C6	H12	106.429	H13	C8	H16	107.256
H13	C8	H18	107.715	H14	C7	H15	107.256
H14	C7	H17	107.715	H15	C7	H17	107.789
H16	C8	H18	107.789

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.007
2	H	0.073
3	S	-0.159
4	H	0.073
5	C	-0.157
6	C	-0.135
7	C	-0.276
8	C	-0.276
9	H	0.100
10	H	0.100
11	H	0.084
12	H	0.084
13	H	0.085
14	H	0.085
15	H	0.078
16	H	0.078
17	H	0.085
18	H	0.085

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

	x	y	z	Total
	1.557	-0.645	0.000	1.685
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.070	2.836	0.000
y	2.836	-46.129	0.000
z	0.000	0.000	-49.930

Traceless
	x	y	z
x	-4.041	2.836	0.000
y	2.836	4.871	0.000
z	0.000	0.000	-0.830

Polar
3z²-r²	-1.660
x²-y²	-5.941
xy	2.836
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>	318.414
(<r²>)^1/2	17.844

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

using model chemistry: BLYP/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: BLYP/cc-pVTZ

States and conformations

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