CCCBDB calculation results Page

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

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-596.076403
Energy at 298.15K
HF Energy	-596.076403
Nuclear repulsion energy	317.399133

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 TPSSh/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3092	2994	55.71
2	A'	3085	2987	75.74
3	A'	3079	2981	0.64
4	A'	3039	2942	27.07
5	A'	3020	2924	13.21
6	A'	3011	2916	27.90
7	A'	2689	2604	4.99
8	A'	1523	1475	10.38
9	A'	1514	1466	9.20
10	A'	1495	1447	0.01
11	A'	1481	1434	3.88
12	A'	1431	1386	6.65
13	A'	1398	1354	5.99
14	A'	1300	1259	11.98
15	A'	1271	1231	9.79
16	A'	1217	1179	14.07
17	A'	1048	1015	0.13
18	A'	951	921	0.58
19	A'	927	897	0.57
20	A'	866	838	5.58
21	A'	758	734	4.17
22	A'	688	666	0.18
23	A'	430	416	1.64
24	A'	367	356	0.25
25	A'	297	288	0.24
26	A'	239	232	0.02
27	A'	187	181	1.40
28	A"	3091	2993	37.64
29	A"	3088	2990	0.11
30	A"	3080	2982	27.69
31	A"	3077	2980	3.41
32	A"	3015	2919	35.71
33	A"	1513	1465	4.82
34	A"	1493	1446	0.00
35	A"	1489	1441	0.13
36	A"	1404	1359	7.85
37	A"	1299	1257	0.83
38	A"	1142	1106	1.95
39	A"	1042	1009	1.11
40	A"	953	923	0.01
41	A"	934	905	0.04
42	A"	874	846	1.33
43	A"	384	371	0.01
44	A"	311	301	0.14
45	A"	255	247	0.02
46	A"	208	201	0.02
47	A"	121	118	1.18
48	A"	101i	98i	15.29

Unscaled Zero Point Vibrational Energy (zpe) 34535.7 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 33440.9 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 TPSSh/cc-pVTZ

A	B	C
0.14469	0.05701	0.05662

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.665	0.430	0.000
C2	1.175	1.881	0.000
H3	2.268	1.897	0.000
S4	-1.647	-1.168	0.000
H5	-2.916	-0.724	0.000
C6	-0.871	0.500	0.000
C7	1.175	-0.288	1.258
C8	1.175	-0.288	-1.258
H9	-1.210	1.037	0.888
H10	-1.210	1.037	-0.888
H11	2.268	-0.283	1.278
H12	2.268	-0.283	-1.278
H13	0.841	-1.327	1.288
H14	0.841	-1.327	-1.288
H15	0.816	0.207	2.164
H16	0.816	0.207	-2.164
H17	0.829	2.421	-0.885
H18	0.829	2.421	0.885

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5379	2.1730	2.8108	3.7621	1.5384	1.5352	1.5352	2.1620	2.1620	2.1702	2.1702	2.1858	2.1858	2.1803	2.1803	2.1855	2.1855
C2	1.5379		1.0929	4.1545	4.8494	2.4686	2.5070	2.5070	2.6811	2.6811	2.7399	2.7399	3.4730	3.4730	2.7587	2.7587	1.0934	1.0934
H3	2.1730	1.0929		4.9723	5.8084	3.4361	2.7479	2.7479	3.6910	3.6910	2.5268	2.5268	3.7540	3.7540	3.1055	3.1055	1.7685	1.7685
S4	2.8108	4.1545	4.9723		1.3439	1.8397	3.2129	3.2129	2.4171	2.4171	4.2129	4.2129	2.8067	2.8067	3.5556	3.5556	4.4496	4.4496
H5	3.7621	4.8494	5.8084	1.3439		2.3826	4.3019	4.3019	2.6073	2.6073	5.3572	5.3572	4.0172	4.0172	4.4132	4.4132	4.9698	4.9698
C6	1.5384	2.4686	3.4361	1.8397	2.3826		2.5282	2.5282	1.0914	1.0914	3.4789	3.4789	2.8165	2.8165	2.7597	2.7597	2.7141	2.7141
C7	1.5352	2.5070	2.7479	3.2129	4.3019	2.5282		2.5153	2.7538	3.4711	1.0931	2.7613	1.0920	2.7701	1.0933	3.4756	3.4716	2.7565
C8	1.5352	2.5070	2.7479	3.2129	4.3019	2.5282	2.5153		3.4711	2.7538	2.7613	1.0931	2.7701	1.0920	3.4756	1.0933	2.7565	3.4716
H9	2.1620	2.6811	3.6910	2.4171	2.6073	1.0914	2.7538	3.4711		1.7753	3.7406	4.3047	3.1559	3.8123	2.5344	3.7558	3.0361	2.4646
H10	2.1620	2.6811	3.6910	2.4171	2.6073	1.0914	3.4711	2.7538	1.7753		4.3047	3.7406	3.8123	3.1559	3.7558	2.5344	2.4646	3.0361
H11	2.1702	2.7399	2.5268	4.2129	5.3572	3.4789	1.0931	2.7613	3.7406	4.3047		2.5565	1.7686	3.1169	1.7696	3.7676	3.7497	3.0876
H12	2.1702	2.7399	2.5268	4.2129	5.3572	3.4789	2.7613	1.0931	4.3047	3.7406	2.5565		3.1169	1.7686	3.7676	1.7696	3.0876	3.7497
H13	2.1858	3.4730	3.7540	2.8067	4.0172	2.8165	1.0920	2.7701	3.1559	3.8123	1.7686	3.1169		2.5767	1.7669	3.7779	4.3331	3.7700
H14	2.1858	3.4730	3.7540	2.8067	4.0172	2.8165	2.7701	1.0920	3.8123	3.1559	3.1169	1.7686	2.5767		3.7779	1.7669	3.7700	4.3331
H15	2.1803	2.7587	3.1055	3.5556	4.4132	2.7597	1.0933	3.4756	2.5344	3.7558	1.7696	3.7676	1.7669	3.7779		4.3274	3.7680	2.5564
H16	2.1803	2.7587	3.1055	3.5556	4.4132	2.7597	3.4756	1.0933	3.7558	2.5344	3.7676	1.7696	3.7779	1.7669	4.3274		2.5564	3.7680
H17	2.1855	1.0934	1.7685	4.4496	4.9698	2.7141	3.4716	2.7565	3.0361	2.4646	3.7497	3.0876	4.3331	3.7700	3.7680	2.5564		1.7708
H18	2.1855	1.0934	1.7685	4.4496	4.9698	2.7141	2.7565	3.4716	2.4646	3.0361	3.0876	3.7497	3.7700	4.3331	2.5564	3.7680	1.7708

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	110.229	C1	C2	H17	111.193
C1	C2	H18	111.193	C1	C6	S4	112.317
C1	C6	H9	109.422	C1	C6	H10	109.422
C1	C7	H11	110.187	C1	C7	H13	111.493
C1	C7	H15	110.977	C1	C8	H12	110.187
C1	C8	H14	111.493	C1	C8	H16	110.977
C2	C1	C6	106.732	C2	C1	C7	109.331
C2	C1	C8	109.331	H3	C2	H17	107.982
H3	C2	H18	107.982	S4	C6	H9	108.384
S4	C6	H10	108.384	H5	S4	C6	95.640
C6	C1	C7	110.684	C6	C1	C8	110.684
C7	C1	C8	110.008	H9	C6	H10	108.847
H11	C7	H13	108.076	H11	C7	H15	108.074
H12	C8	H14	108.076	H12	C8	H16	108.074
H13	C7	H15	107.909	H14	C8	H16	107.909
H17	C2	H18	108.139

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.021
2	C	-0.206
3	H	0.066
4	S	-0.183
5	H	0.070
6	C	-0.088
7	C	-0.198
8	C	-0.198
9	H	0.083
10	H	0.083
11	H	0.062
12	H	0.062
13	H	0.085
14	H	0.085
15	H	0.063
16	H	0.063
17	H	0.064
18	H	0.064

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

	x	y	z	Total
	0.218	1.571	0.000	1.586
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	12.967	1.261	0.000
y	1.261	12.144	0.000
z	0.000	0.000	10.644

<r²> (average value of r²) Å²

<r²>	243.439
(<r²>)^1/2	15.603

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

using model chemistry: TPSSh/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-Propanethiol, 2,2-dimethyl-)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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