CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-595.579325
Energy at 298.15K
Nuclear repulsion energy	317.794234

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 HSEh1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	2998	45.28
2	A'	3144	2990	63.18
3	A'	3138	2985	0.20
4	A'	3081	2930	25.82
5	A'	3067	2917	11.35
6	A'	3057	2908	23.56
7	A'	2735	2601	21.30
8	A'	1543	1467	12.49
9	A'	1534	1459	10.36
10	A'	1511	1437	0.07
11	A'	1499	1425	5.12
12	A'	1455	1383	9.52
13	A'	1422	1352	8.82
14	A'	1341	1276	17.20
15	A'	1301	1237	12.16
16	A'	1246	1185	16.31
17	A'	1065	1012	0.13
18	A'	978	930	1.25
19	A'	954	907	1.03
20	A'	898	854	7.25
21	A'	792	753	3.42
22	A'	711	677	0.28
23	A'	455	433	1.52
24	A'	393	373	0.22
25	A'	317	301	0.35
26	A'	258	246	0.02
27	A'	202	192	1.65
28	A"	3148	2994	8.43
29	A"	3141	2987	47.45
30	A"	3137	2983	1.95
31	A"	3135	2981	2.41
32	A"	3062	2912	29.71
33	A"	1533	1458	5.94
34	A"	1508	1434	0.05
35	A"	1504	1431	0.21
36	A"	1428	1358	13.06
37	A"	1328	1263	0.57
38	A"	1171	1114	3.27
39	A"	1062	1010	0.70
40	A"	969	922	0.01
41	A"	959	912	0.46
42	A"	894	850	2.13
43	A"	412	392	0.00
44	A"	333	316	0.11
45	A"	276	262	0.02
46	A"	220	209	0.15
47	A"	141	134	7.16
48	A"	38i	36i	18.09

Unscaled Zero Point Vibrational Energy (zpe) 35285.5 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 33556.5 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 HSEh1PBE/6-31G*

A	B	C
0.14519	0.05717	0.05678

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.689	0.407	0.000
C2	1.214	1.849	0.000
H3	2.308	1.853	0.000
S4	-1.729	-1.123	0.000
H5	-2.990	-0.652	0.000
C6	-0.858	0.490	0.000
C7	1.214	-0.308	1.261
C8	1.214	-0.308	-1.261
H9	-1.174	1.050	0.887
H10	-1.174	1.050	-0.887
H11	2.309	-0.310	1.261
H12	2.309	-0.310	-1.261
H13	0.876	-1.346	1.312
H14	0.876	-1.346	-1.312
H15	0.874	0.203	2.169
H16	0.874	0.203	-2.169
H17	0.867	2.394	-0.886
H18	0.867	2.394	0.886

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5346	2.1709	2.8608	3.8281	1.5487	1.5416	1.5416	2.1615	2.1615	2.1750	2.1750	2.1977	2.1977	2.1864	2.1864	2.1827	2.1827
C2	1.5346		1.0941	4.1820	4.8914	2.4773	2.4982	2.4982	2.6698	2.6698	2.7294	2.7294	3.4706	3.4706	2.7437	2.7437	1.0965	1.0965
H3	2.1709	1.0941		5.0149	5.8602	3.4465	2.7305	2.7305	3.6820	3.6820	2.5035	2.5035	3.7427	3.7427	3.0792	3.0792	1.7762	1.7762
S4	2.8608	4.1820	5.0149		1.3464	1.8331	3.3036	3.3036	2.4117	2.4117	4.3079	4.3079	2.9248	2.9248	3.6384	3.6384	4.4594	4.4594
H5	3.8281	4.8914	5.8602	1.3464		2.4189	4.4025	4.4025	2.6421	2.6421	5.4581	5.4581	4.1410	4.1410	4.5131	4.5131	4.9933	4.9933
C6	1.5487	2.4773	3.4465	1.8331	2.4189		2.5532	2.5532	1.0958	1.0958	3.5015	3.5015	2.8459	2.8459	2.7904	2.7904	2.7169	2.7169
C7	1.5416	2.4982	2.7305	3.3036	4.4025	2.5532		2.5218	2.7728	3.4874	1.0953	2.7499	1.0935	2.7951	1.0960	3.4844	3.4681	2.7495
C8	1.5416	2.4982	2.7305	3.3036	4.4025	2.5532	2.5218		3.4874	2.7728	2.7499	1.0953	2.7951	1.0935	3.4844	1.0960	2.7495	3.4681
H9	2.1615	2.6698	3.6820	2.4117	2.6421	1.0958	2.7728	3.4874		1.7741	3.7583	4.3128	3.1824	3.8448	2.5607	3.7753	3.0188	2.4434
H10	2.1615	2.6698	3.6820	2.4117	2.6421	1.0958	3.4874	2.7728	1.7741		4.3128	3.7583	3.8448	3.1824	3.7753	2.5607	2.4434	3.0188
H11	2.1750	2.7294	2.5035	4.3079	5.4581	3.5015	1.0953	2.7499	3.7583	4.3128		2.5228	1.7699	3.1229	1.7738	3.7537	3.7417	3.0871
H12	2.1750	2.7294	2.5035	4.3079	5.4581	3.5015	2.7499	1.0953	4.3128	3.7583	2.5228		3.1229	1.7699	3.7537	1.7738	3.0871	3.7417
H13	2.1977	3.4706	3.7427	2.9248	4.1410	2.8459	1.0935	2.7951	3.1824	3.8448	1.7699	3.1229		2.6240	1.7709	3.8103	4.3382	3.7644
H14	2.1977	3.4706	3.7427	2.9248	4.1410	2.8459	2.7951	1.0935	3.8448	3.1824	3.1229	1.7699	2.6240		3.8103	1.7709	3.7644	4.3382
H15	2.1864	2.7437	3.0792	3.6384	4.5131	2.7904	1.0960	3.4844	2.5607	3.7753	1.7738	3.7537	1.7709	3.8103		4.3380	3.7591	2.5387
H16	2.1864	2.7437	3.0792	3.6384	4.5131	2.7904	3.4844	1.0960	3.7753	2.5607	3.7537	1.7738	3.8103	1.7709	4.3380		2.5387	3.7591
H17	2.1827	1.0965	1.7762	4.4594	4.9933	2.7169	3.4681	2.7495	3.0188	2.4434	3.7417	3.0871	4.3382	3.7644	3.7591	2.5387		1.7717
H18	2.1827	1.0965	1.7762	4.4594	4.9933	2.7169	2.7495	3.4681	2.4434	3.0188	3.0871	3.7417	3.7644	4.3382	2.5387	3.7591	1.7717

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	110.224	C1	C2	H17	111.015
C1	C2	H18	111.015	C1	C6	S4	115.284
C1	C6	H9	108.424	C1	C6	H10	108.424
C1	C7	H11	109.987	C1	C7	H13	111.908
C1	C7	H15	110.847	C1	C8	H12	109.987
C1	C8	H14	111.908	C1	C8	H16	110.847
C2	C1	C6	106.922	C2	C1	C7	108.603
C2	C1	C8	108.603	H3	C2	H17	108.353
H3	C2	H18	108.353	S4	C6	H9	108.204
S4	C6	H10	108.204	H5	S4	C6	97.894
C6	C1	C7	111.419	C6	C1	C8	111.419
C7	C1	C8	109.757	H9	C6	H10	108.095
H11	C7	H13	107.927	H11	C7	H15	108.083
H12	C8	H14	107.927	H12	C8	H16	108.083
H13	C7	H15	107.958	H14	C8	H16	107.958
H17	C2	H18	107.779

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.015
2	C	-0.501
3	H	0.172
4	S	-0.098
5	H	0.106
6	C	-0.456
7	C	-0.501
8	C	-0.501
9	H	0.194
10	H	0.194
11	H	0.166
12	H	0.166
13	H	0.189
14	H	0.189
15	H	0.166
16	H	0.166
17	H	0.166
18	H	0.166

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

	x	y	z	Total
	0.118	1.720	0.000	1.724
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.842	-2.053	0.000
y	-2.053	-49.227	0.000
z	0.000	0.000	-48.641

Traceless
	x	y	z
x	5.092	-2.053	0.000
y	-2.053	-2.986	0.000
z	0.000	0.000	-2.107

Polar
3z²-r²	-4.213
x²-y²	5.385
xy	-2.053
xz	0.000
yz	0.000

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

	x	y	z
x	11.240	1.090	0.000
y	1.090	10.303	0.000
z	0.000	0.000	9.078

<r²> (average value of r²) Å²

<r²>	242.555
(<r²>)^1/2	15.574

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

using model chemistry: HSEh1PBE/6-31G*

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: HSEh1PBE/6-31G*

States and conformations

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