CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-44.240614
Energy at 298.15K	-44.253826
Nuclear repulsion energy	145.794962

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3305	2979	110.56
2	A'	3286	2962	190.13
3	A'	3274	2951	3.71
4	A'	3257	2936	45.11
5	A'	3206	2890	28.64
6	A'	3192	2877	52.95
7	A'	2709	2442	62.32
8	A'	1653	1490	17.89
9	A'	1645	1483	10.91
10	A'	1628	1468	0.96
11	A'	1617	1457	4.82
12	A'	1580	1424	10.34
13	A'	1552	1399	9.43
14	A'	1455	1311	29.64
15	A'	1411	1271	20.58
16	A'	1347	1214	22.52
17	A'	1155	1041	0.76
18	A'	1043	940	0.65
19	A'	1012	913	2.32
20	A'	932	840	11.50
21	A'	794	716	11.21
22	A'	715	645	3.34
23	A'	485	437	3.33
24	A'	416	375	0.24
25	A'	333	300	1.34
26	A'	279	251	0.00
27	A'	211	190	2.54
28	A"	3332	3004	54.86
29	A"	3298	2973	9.89
30	A"	3277	2954	89.73
31	A"	3271	2948	0.06
32	A"	3198	2883	79.99
33	A"	1645	1483	9.45
34	A"	1629	1468	0.07
35	A"	1621	1462	0.27
36	A"	1557	1404	12.44
37	A"	1434	1293	3.11
38	A"	1259	1135	3.53
39	A"	1156	1042	1.35
40	A"	1064	959	0.00
41	A"	1033	931	0.02
42	A"	961	867	3.14
43	A"	440	396	0.01
44	A"	351	317	0.28
45	A"	291	262	0.00
46	A"	242	218	0.31
47	A"	151	136	18.33
48	A"	68	61	24.71

Unscaled Zero Point Vibrational Energy (zpe) 37383.1 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 33697.1 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/CEP-31G

A	B	C
0.14218	0.05474	0.05435

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

Geometric Data calculated at HF/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.483	0.000
C2	-1.016	1.659	0.000
H3	-0.491	2.614	0.000
S4	0.216	-2.402	0.000
H5	-0.808	-3.298	0.000
C6	-0.842	-0.822	0.000
C7	0.883	0.578	1.270
C8	0.883	0.578	-1.270
H9	-1.470	-0.860	0.885
H10	-1.470	-0.860	-0.885
H11	1.402	1.537	1.295
H12	1.402	1.537	-1.295
H13	1.632	-0.210	1.300
H14	1.632	-0.210	-1.300
H15	0.278	0.500	2.175
H16	0.278	0.500	-2.175
H17	-1.656	1.629	-0.883
H18	-1.656	1.629	0.883

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5540	2.1872	2.8927	3.8659	1.5526	1.5497	1.5497	2.1784	2.1784	2.1802	2.1802	2.1982	2.1982	2.1925	2.1925	2.1990	2.1990
C2	1.5540		1.0901	4.2434	4.9610	2.4865	2.5270	2.5270	2.7078	2.7078	2.7454	2.7454	3.4917	3.4917	2.7832	2.7832	1.0909	1.0909
H3	2.1872	1.0901		5.0656	5.9204	3.4537	2.7650	2.7650	3.7160	3.7160	2.5337	2.5337	3.7645	3.7645	3.1289	3.1289	1.7626	1.7626
S4	2.8927	4.2434	5.0656		1.3605	1.9017	3.3074	3.3074	2.4502	2.4502	4.3126	4.3126	2.9150	2.9150	3.6270	3.6270	4.5312	4.5312
H5	3.8659	4.9610	5.9204	1.3605		2.4764	4.4154	4.4154	2.6770	2.6770	5.4714	5.4714	4.1443	4.1443	4.5093	4.5093	5.0768	5.0768
C6	1.5526	2.4865	3.4537	1.9017	2.4764		2.5590	2.5590	1.0857	1.0857	3.5037	3.5037	2.8607	2.8607	2.7806	2.7806	2.7291	2.7291
C7	1.5497	2.5270	2.7650	3.3074	4.4154	2.5590		2.5399	2.7839	3.4996	1.0906	2.7867	1.0878	2.7901	1.0912	3.4983	3.4906	2.7748
C8	1.5497	2.5270	2.7650	3.3074	4.4154	2.5590	2.5399		3.4996	2.7839	2.7867	1.0906	2.7901	1.0878	3.4983	1.0912	2.7748	3.4906
H9	2.1784	2.7078	3.7160	2.4502	2.6770	1.0857	2.7839	3.4996		1.7704	3.7628	4.3293	3.1958	3.8490	2.5625	3.7772	3.0586	2.4958
H10	2.1784	2.7078	3.7160	2.4502	2.6770	1.0857	3.4996	2.7839	1.7704		4.3293	3.7628	3.8490	3.1958	3.7772	2.5625	2.4958	3.0586
H11	2.1802	2.7454	2.5337	4.3126	5.4714	3.5037	1.0906	2.7867	3.7628	4.3293		2.5892	1.7623	3.1361	1.7644	3.7915	3.7551	3.0868
H12	2.1802	2.7454	2.5337	4.3126	5.4714	3.5037	2.7867	1.0906	4.3293	3.7628	2.5892		3.1361	1.7623	3.7915	1.7644	3.0868	3.7551
H13	2.1982	3.4917	3.7645	2.9150	4.1443	2.8607	1.0878	2.7901	3.1958	3.8490	1.7623	3.1361		2.5991	1.7616	3.7958	4.3537	3.7902
H14	2.1982	3.4917	3.7645	2.9150	4.1443	2.8607	2.7901	1.0878	3.8490	3.1958	3.1361	1.7623	2.5991		3.7958	1.7616	3.7902	4.3537
H15	2.1925	2.7832	3.1289	3.6270	4.5093	2.7806	1.0912	3.4983	2.5625	3.7772	1.7644	3.7915	1.7616	3.7958		4.3495	3.7900	2.5852
H16	2.1925	2.7832	3.1289	3.6270	4.5093	2.7806	3.4983	1.0912	3.7772	2.5625	3.7915	1.7644	3.7958	1.7616	4.3495		2.5852	3.7900
H17	2.1990	1.0909	1.7626	4.5312	5.0768	2.7291	3.4906	2.7748	3.0586	2.4958	3.7551	3.0868	4.3537	3.7902	3.7900	2.5852		1.7659
H18	2.1990	1.0909	1.7626	4.5312	5.0768	2.7291	2.7748	3.4906	2.4958	3.0586	3.0868	3.7551	3.7902	4.3537	2.5852	3.7900	1.7659

picture of 1-Propanethiol, 2,2-dimethyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	110.393	C1	C2	H17	111.279
C1	C2	H18	111.279	C1	C6	S4	113.349
C1	C6	H9	110.052	C1	C6	H10	110.052
C1	C7	H11	110.115	C1	C7	H13	111.710
C1	C7	H15	111.058	C1	C8	H12	110.115
C1	C8	H14	111.710	C1	C8	H16	111.058
C2	C1	C6	106.335	C2	C1	C7	109.015
C2	C1	C8	109.015	H3	C2	H17	107.837
H3	C2	H18	107.837	S4	C6	H9	107.007
S4	C6	H10	107.007	H5	S4	C6	97.384
C6	C1	C7	111.148	C6	C1	C8	111.148
C7	C1	C8	110.069	H9	C6	H10	109.235
H11	C7	H13	107.988	H11	C7	H15	107.939
H12	C8	H14	107.988	H12	C8	H16	107.939
H13	C7	H15	107.893	H14	C8	H16	107.893
H17	C2	H18	108.073

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	0.249
2	C	-0.400
3	H	0.131
4	S	0.019
5	H	0.010
6	C	-0.512
7	C	-0.366
8	C	-0.366
9	H	0.152
10	H	0.152
11	H	0.106
12	H	0.106
13	H	0.141
14	H	0.141
15	H	0.108
16	H	0.108
17	H	0.109
18	H	0.109

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

	x	y	z	Total
	-1.842	1.214	0.000	2.206
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.626	4.846	0.000
y	4.846	-48.668	0.000
z	0.000	0.000	-48.877

Traceless
	x	y	z
x	2.146	4.846	0.000
y	4.846	-0.916	0.000
z	0.000	0.000	-1.230

Polar
3z²-r²	-2.460
x²-y²	2.042
xy	4.846
xz	0.000
yz	0.000

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

	x	y	z
x	9.278	-0.575	0.000
y	-0.575	11.988	0.000
z	0.000	0.000	7.989

<r²> (average value of r²) Å²

<r²>	177.560
(<r²>)^1/2	13.325

All results from a given calculation for C₅H₁₂S (1-Propanethiol, 2,2-dimethyl-)

using model chemistry: HF/CEP-31G

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-Propanethiol, 2,2-dimethyl-)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for C₅H₁₂S (1-Propanethiol, 2,2-dimethyl-)