CCCBDB calculation results Page

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

Energy calculated at HF/cc-pVTZ

	hartrees
Energy at 0K	-593.945541
Energy at 298.15K	-593.958891
Nuclear repulsion energy	301.905663

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 HF/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	2931	86.30
2	A'	3212	2923	105.59
3	A'	3208	2919	29.90
4	A'	3163	2879	12.05
5	A'	3154	2870	32.78
6	A'	3135	2853	13.73
7	A'	2848	2592	7.23
8	A'	1629	1483	9.98
9	A'	1627	1481	4.26
10	A'	1620	1474	2.04
11	A'	1610	1465	7.14
12	A'	1551	1411	5.35
13	A'	1519	1382	1.20
14	A'	1474	1341	20.10
15	A'	1382	1258	13.76
16	A'	1303	1186	1.69
17	A'	1231	1121	2.42
18	A'	1090	992	1.07
19	A'	1055	960	1.03
20	A'	940	855	1.16
21	A'	821	747	1.36
22	A'	806	734	6.80
23	A'	562	512	0.45
24	A'	407	370	0.52
25	A'	275	250	0.50
26	A'	263	239	0.74
27	A'	198	180	1.53
28	A"	3264	2971	20.02
29	A"	3208	2920	39.95
30	A"	3204	2916	3.27
31	A"	3186	2900	15.43
32	A"	3150	2867	40.34
33	A"	1616	1471	0.65
34	A"	1604	1460	0.50
35	A"	1533	1395	7.58
36	A"	1490	1356	1.23
37	A"	1427	1299	0.00
38	A"	1314	1196	3.37
39	A"	1183	1077	0.02
40	A"	1044	951	0.41
41	A"	1035	942	0.15
42	A"	997	907	0.02
43	A"	824	750	1.63
44	A"	392	357	0.01
45	A"	254	231	0.15
46	A"	206	188	15.56
47	A"	106	96	0.65
48	A"	64	58	6.39

Unscaled Zero Point Vibrational Energy (zpe) 37201.5 cm^-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 33857.1 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 HF/cc-pVTZ

A	B	C
0.19989	0.03980	0.03712

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

Geometric Data calculated at HF/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.535	0.658	0.000
H2	1.883	1.687	0.000
S3	-2.539	-0.268	0.000
H4	-2.954	-1.531	0.000
C5	-0.740	-0.587	0.000
C6	0.000	0.748	0.000
C7	2.092	-0.004	1.261
C8	2.092	-0.004	-1.261
H9	-0.497	-1.167	0.877
H10	-0.497	-1.167	-0.877
H11	-0.313	1.317	-0.869
H12	-0.313	1.317	0.869
H13	3.173	0.080	-1.289
H14	3.173	0.080	1.289
H15	1.849	-1.060	1.304
H16	1.849	-1.060	-1.304
H17	1.701	0.464	2.158
H18	1.701	0.464	-2.158

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0868	4.1783	4.9946	2.5935	1.5376	1.5294	1.5294	2.8682	2.8682	2.1460	2.1460	2.1630	2.1630	2.1794	2.1794	2.1729	2.1729
H2	1.0868		4.8354	5.8103	3.4720	2.1043	2.1202	2.1202	3.8183	3.8183	2.3906	2.3906	2.4311	2.4311	3.0413	3.0413	2.4872	2.4872
S3	4.1783	4.8354		1.3295	1.8274	2.7351	4.8074	4.8074	2.3979	2.3979	2.8681	2.8681	5.8661	5.8661	4.6464	4.6464	4.8137	4.8137
H4	4.9946	5.8103	1.3295		2.4070	3.7313	5.4212	5.4212	2.6348	2.6348	3.9807	3.9807	6.4651	6.4651	4.9998	4.9998	5.5053	5.5053
C5	2.5935	3.4720	1.8274	2.4070		1.5267	3.1548	3.1548	1.0791	1.0791	2.1367	2.1367	4.1734	4.1734	2.9375	2.9375	3.4235	3.4235
C6	1.5376	2.1043	2.7351	3.7313	1.5267		2.5560	2.5560	2.1640	2.1640	1.0853	1.0853	3.4892	3.4892	2.8964	2.8964	2.7622	2.7622
C7	1.5294	2.1202	4.8074	5.4212	3.1548	2.5560		2.5227	2.8639	3.5535	3.4741	2.7718	2.7715	1.0841	1.0844	2.7848	1.0845	3.4733
C8	1.5294	2.1202	4.8074	5.4212	3.1548	2.5560	2.5227		3.5535	2.8639	2.7718	3.4741	1.0841	2.7715	2.7848	1.0844	3.4733	1.0845
H9	2.8682	3.8183	2.3979	2.6348	1.0791	2.1640	2.8639	3.5535		1.7543	3.0422	2.4909	4.4398	3.8972	2.3870	3.2051	3.0216	4.0867
H10	2.8682	3.8183	2.3979	2.6348	1.0791	2.1640	3.5535	2.8639	1.7543		2.4909	3.0422	3.8972	4.4398	3.2051	2.3870	4.0867	3.0216
H11	2.1460	2.3906	2.8681	3.9807	2.1367	1.0853	3.4741	2.7718	3.0422	2.4909		1.7389	3.7224	4.2826	3.8794	3.2427	3.7346	2.5382
H12	2.1460	2.3906	2.8681	3.9807	2.1367	1.0853	2.7718	3.4741	2.4909	3.0422	1.7389		4.2826	3.7224	3.2427	3.8794	2.5382	3.7346
H13	2.1630	2.4311	5.8661	6.4651	4.1734	3.4892	2.7715	1.0841	4.4398	3.8972	3.7224	4.2826		2.5789	3.1266	1.7465	3.7681	1.7517
H14	2.1630	2.4311	5.8661	6.4651	4.1734	3.4892	1.0841	2.7715	3.8972	4.4398	4.2826	3.7224	2.5789		1.7465	3.1266	1.7517	3.7681
H15	2.1794	3.0413	4.6464	4.9998	2.9375	2.8964	1.0844	2.7848	2.3870	3.2051	3.8794	3.2427	3.1266	1.7465		2.6079	1.7535	3.7855
H16	2.1794	3.0413	4.6464	4.9998	2.9375	2.8964	2.7848	1.0844	3.2051	2.3870	3.2427	3.8794	1.7465	3.1266	2.6079		3.7855	1.7535
H17	2.1729	2.4872	4.8137	5.5053	3.4235	2.7622	1.0845	3.4733	3.0216	4.0867	3.7346	2.5382	3.7681	1.7517	1.7535	3.7855		4.3159
H18	2.1729	2.4872	4.8137	5.5053	3.4235	2.7622	3.4733	1.0845	4.0867	3.0216	2.5382	3.7346	1.7517	3.7681	3.7855	1.7535	4.3159

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	115.638	C1	C6	H11	108.576
C1	C6	H12	108.576	C1	C7	H14	110.548
C1	C7	H15	111.852	C1	C7	H17	111.323
C1	C8	H13	110.548	C1	C8	H16	111.852
C1	C8	H18	111.323	H2	C1	C6	105.315
H2	C1	C7	107.051	H2	C1	C8	107.051
S3	C5	C6	108.936	S3	C5	H9	108.416
S3	C5	H10	108.416	H4	S3	C5	98.124
C5	C6	H11	108.602	C5	C6	H12	108.602
C6	C1	C7	112.890	C6	C1	C8	112.890
C6	C5	H9	111.126	C6	C5	H10	111.126
C7	C1	C8	111.120	H9	C5	H10	108.745
H11	C6	H12	106.470	H13	C8	H16	107.291
H13	C8	H18	107.753	H14	C7	H15	107.291
H14	C7	H17	107.753	H15	C7	H17	107.885
H16	C8	H18	107.885

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG	ESP
1	C	-0.082	0.297	0.332
2	H	0.113	-0.076	-0.044
3	S	-0.199	-0.375	-0.364
4	H	0.090	0.186	0.189
5	C	-0.160	-0.038	-0.103
6	C	-0.209	0.041	-0.121
7	C	-0.315	-0.182	-0.360
8	C	-0.315	-0.182	-0.360
9	H	0.117	0.056	0.092
10	H	0.117	0.056	0.092
11	H	0.118	0.020	0.076
12	H	0.118	0.020	0.076
13	H	0.108	0.040	0.090
14	H	0.108	0.040	0.090
15	H	0.090	0.026	0.080
16	H	0.090	0.026	0.080
17	H	0.105	0.022	0.078
18	H	0.105	0.022	0.078

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

	x	y	z	Total
	1.658	-0.795	0.000	1.838
CHELPG
AIM
ESP	1.692	-0.827	0.000	1.884

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.964	3.260	0.000
y	3.260	-45.543	0.000
z	0.000	0.000	-49.525

Traceless
	x	y	z
x	-4.430	3.260	0.000
y	3.260	5.201	0.000
z	0.000	0.000	-0.771

Polar
3z²-r²	-1.543
x²-y²	-6.420
xy	3.260
xz	0.000
yz	0.000

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

	x	y	z
x	13.545	0.471	0.000
y	0.471	10.059	0.000
z	0.000	0.000	9.938

<r²> (average value of r²) Å²

<r²>	310.882
(<r²>)^1/2	17.632

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

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

States and conformations

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