CCCBDB calculation results Page

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

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-593.947543
Energy at 298.15K	-593.960850
HF Energy	-593.947543
Nuclear repulsion energy	301.908025

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	2913	81.11
2	A'	3212	2906	105.65
3	A'	3208	2902	29.71
4	A'	3163	2861	10.80
5	A'	3154	2853	32.79
6	A'	3134	2835	14.12
7	A'	2849	2577	4.87
8	A'	1629	1473	10.25
9	A'	1627	1472	4.49
10	A'	1620	1465	2.27
11	A'	1609	1456	6.94
12	A'	1550	1402	5.26
13	A'	1518	1373	1.20
14	A'	1473	1333	20.65
15	A'	1381	1250	14.33
16	A'	1303	1179	1.68
17	A'	1231	1113	2.43
18	A'	1089	985	1.00
19	A'	1054	954	1.05
20	A'	939	849	1.07
21	A'	821	742	1.27
22	A'	805	728	7.26
23	A'	562	508	0.44
24	A'	407	368	0.52
25	A'	275	249	0.51
26	A'	263	238	0.74
27	A'	197	179	1.52
28	A"	3265	2953	15.50
29	A"	3208	2902	38.44
30	A"	3204	2899	3.31
31	A"	3186	2882	15.27
32	A"	3150	2850	39.95
33	A"	1616	1462	0.62
34	A"	1604	1451	0.53
35	A"	1532	1385	7.65
36	A"	1490	1348	1.29
37	A"	1427	1291	0.01
38	A"	1314	1188	3.07
39	A"	1183	1070	0.01
40	A"	1044	944	0.45
41	A"	1034	936	0.15
42	A"	996	901	0.02
43	A"	823	744	1.80
44	A"	392	355	0.01
45	A"	254	230	0.12
46	A"	204	185	14.04
47	A"	106	96	0.57
48	A"	63	57	6.42

Unscaled Zero Point Vibrational Energy (zpe) 37192.3 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 33644.2 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/daug-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/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.598	-0.486	0.000
H2	2.527	0.078	0.000
S3	-2.115	1.430	0.000
H4	-3.247	0.733	0.000
C5	-0.944	0.028	0.000
C6	0.482	0.572	0.000
C7	1.598	-1.350	1.261
C8	1.598	-1.350	-1.261
H9	-1.132	-0.572	0.877
H10	-1.132	-0.572	-0.877
H11	0.610	1.209	-0.869
H12	0.610	1.209	0.869
H13	2.478	-1.982	-1.289
H14	2.478	-1.982	1.289
H15	0.732	-2.001	1.304
H16	0.732	-2.001	-1.304
H17	1.601	-0.740	2.158
H18	1.601	-0.740	-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	4.1784	4.9958	2.5934	1.5377	1.5294	1.5294	2.8683	2.8683	2.1460	2.1460	2.1627	2.1627	2.1792	2.1792	2.1726	2.1726
H2	1.0868		4.8356	5.8112	3.4717	2.1040	2.1200	2.1200	3.8182	3.8182	2.3902	2.3902	2.4309	2.4309	3.0410	3.0410	2.4865	2.4865
S3	4.1784	4.8356		1.3293	1.8273	2.7355	4.8074	4.8074	2.3972	2.3972	2.8689	2.8689	5.8659	5.8659	4.6458	4.6458	4.8139	4.8139
H4	4.9958	5.8112	1.3293		2.4084	3.7326	5.4225	5.4225	2.6357	2.6357	3.9821	3.9821	6.4662	6.4662	5.0008	5.0008	5.5067	5.5067
C5	2.5934	3.4717	1.8273	2.4084		1.5268	3.1547	3.1547	1.0790	1.0790	2.1369	2.1369	4.1731	4.1731	2.9372	2.9372	3.4236	3.4236
C6	1.5377	2.1040	2.7355	3.7326	1.5268		2.5560	2.5560	2.1642	2.1642	1.0853	1.0853	3.4890	3.4890	2.8962	2.8962	2.7620	2.7620
C7	1.5294	2.1200	4.8074	5.4225	3.1547	2.5560		2.5228	2.8642	3.5538	3.4740	2.7716	2.7712	1.0841	1.0844	2.7851	1.0845	3.4732
C8	1.5294	2.1200	4.8074	5.4225	3.1547	2.5560	2.5228		3.5538	2.8642	2.7716	3.4740	1.0841	2.7712	2.7851	1.0844	3.4732	1.0845
H9	2.8683	3.8182	2.3972	2.6357	1.0790	2.1642	2.8642	3.5538		1.7543	3.0424	2.4911	4.4399	3.8974	2.3870	3.2053	3.0221	4.0870
H10	2.8683	3.8182	2.3972	2.6357	1.0790	2.1642	3.5538	2.8642	1.7543		2.4911	3.0424	3.8974	4.4399	3.2053	2.3870	4.0870	3.0221
H11	2.1460	2.3902	2.8689	3.9821	2.1369	1.0853	3.4740	2.7716	3.0424	2.4911		1.7389	3.7222	4.2823	3.8792	3.2422	3.7343	2.5378
H12	2.1460	2.3902	2.8689	3.9821	2.1369	1.0853	2.7716	3.4740	2.4911	3.0424	1.7389		4.2823	3.7222	3.2422	3.8792	2.5378	3.7343
H13	2.1627	2.4309	5.8659	6.4662	4.1731	3.4890	2.7712	1.0841	4.4399	3.8974	3.7222	4.2823		2.5782	3.1266	1.7465	3.7676	1.7518
H14	2.1627	2.4309	5.8659	6.4662	4.1731	3.4890	1.0841	2.7712	3.8974	4.4399	4.2823	3.7222	2.5782		1.7465	3.1266	1.7518	3.7676
H15	2.1792	3.0410	4.6458	5.0008	2.9372	2.8962	1.0844	2.7851	2.3870	3.2053	3.8792	3.2422	3.1266	1.7465		2.6085	1.7535	3.7857
H16	2.1792	3.0410	4.6458	5.0008	2.9372	2.8962	2.7851	1.0844	3.2053	2.3870	3.2422	3.8792	1.7465	3.1266	2.6085		3.7857	1.7535
H17	2.1726	2.4865	4.8139	5.5067	3.4236	2.7620	1.0845	3.4732	3.0221	4.0870	3.7343	2.5378	3.7676	1.7518	1.7535	3.7857		4.3154
H18	2.1726	2.4865	4.8139	5.5067	3.4236	2.7620	3.4732	1.0845	4.0870	3.0221	2.5378	3.7343	1.7518	3.7676	3.7857	1.7535	4.3154

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	115.619	C1	C6	H11	108.574
C1	C6	H12	108.574	C1	C7	H14	110.534
C1	C7	H15	111.844	C1	C7	H17	111.307
C1	C8	H13	110.534	C1	C8	H16	111.844
C1	C8	H18	111.307	H2	C1	C6	105.290
H2	C1	C7	107.049	H2	C1	C8	107.049
S3	C5	C6	108.961	S3	C5	H9	108.379
S3	C5	H10	108.379	H4	S3	C5	98.215
C5	C6	H11	108.609	C5	C6	H12	108.609
C6	C1	C7	112.895	C6	C1	C8	112.895
C6	C5	H9	111.140	C6	C5	H10	111.140
C7	C1	C8	111.136	H9	C5	H10	108.763
H11	C6	H12	106.482	H13	C8	H16	107.305
H13	C8	H18	107.764	H14	C7	H15	107.305
H14	C7	H17	107.764	H15	C7	H17	107.901
H16	C8	H18	107.901

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.674
2	H	0.296
3	S	-0.503
4	H	-0.050
5	C	-0.251
6	C	-1.046
7	C	-1.510
8	C	-1.510
9	H	0.411
10	H	0.411
11	H	0.314
12	H	0.314
13	H	0.392
14	H	0.392
15	H	0.435
16	H	0.435
17	H	0.397
18	H	0.397

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

	x	y	z	Total
	0.816	-1.693	0.000	1.879
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.328	3.815	0.000
y	3.815	-51.494	0.000
z	0.000	0.000	-49.665

Traceless
	x	y	z
x	4.252	3.815	0.000
y	3.815	-3.497	0.000
z	0.000	0.000	-0.754

Polar
3z²-r²	-1.509
x²-y²	5.166
xy	3.815
xz	0.000
yz	0.000

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

	x	y	z
x	13.122	-1.682	0.000
y	-1.682	11.675	0.000
z	0.000	0.000	11.084

<r²> (average value of r²) Å²

<r²>	310.987
(<r²>)^1/2	17.635

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

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

States and conformations

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