CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-595.685814
Energy at 298.15K
HF Energy	-595.685814
Nuclear repulsion energy	318.848161

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	3001	45.39
2	A'	3115	2994	59.70
3	A'	3109	2988	0.25
4	A'	3060	2941	24.23
5	A'	3043	2925	10.68
6	A'	3034	2916	23.57
7	A'	2715	2610	2.83
8	A'	1510	1451	12.97
9	A'	1501	1442	11.60
10	A'	1478	1421	0.07
11	A'	1467	1410	4.09
12	A'	1424	1368	10.56
13	A'	1391	1337	11.38
14	A'	1310	1259	7.19
15	A'	1283	1233	10.60
16	A'	1227	1179	13.85
17	A'	1050	1009	0.10
18	A'	964	926	1.16
19	A'	943	907	0.92
20	A'	882	848	6.21
21	A'	786	755	3.06
22	A'	706	679	0.08
23	A'	449	432	1.12
24	A'	388	372	0.18
25	A'	312	300	0.24
26	A'	251	241	0.02
27	A'	199	191	1.37
28	A"	3118	2997	10.50
29	A"	3115	2994	33.11
30	A"	3110	2989	5.83
31	A"	3107	2986	6.06
32	A"	3038	2920	29.88
33	A"	1499	1441	5.86
34	A"	1476	1419	0.00
35	A"	1471	1414	0.19
36	A"	1398	1343	14.68
37	A"	1308	1258	0.48
38	A"	1149	1104	2.28
39	A"	1046	1005	0.81
40	A"	956	919	0.02
41	A"	947	910	0.33
42	A"	882	847	1.62
43	A"	406	390	0.00
44	A"	328	315	0.15
45	A"	268	257	0.02
46	A"	214	206	0.09
47	A"	137	132	4.20
48	A"	41i	39i	13.07

Unscaled Zero Point Vibrational Energy (zpe) 34824.1 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 33469.4 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/cc-pVTZ

A	B	C
0.14610	0.05759	0.05720

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.681	0.413	0.000
C2	1.202	1.851	0.000
H3	2.292	1.856	0.000
S4	-1.704	-1.131	0.000
H5	-2.969	-0.677	0.000
C6	-0.860	0.489	0.000
C7	1.202	-0.301	1.257
C8	1.202	-0.301	-1.257
H9	-1.182	1.041	0.885
H10	-1.182	1.041	-0.885
H11	2.293	-0.304	1.257
H12	2.293	-0.304	-1.257
H13	0.861	-1.335	1.303
H14	0.861	-1.335	-1.303
H15	0.862	0.209	2.161
H16	0.862	0.209	-2.161
H17	0.854	2.392	-0.883
H18	0.854	2.392	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		1.5300	2.1631	2.8407	3.8088	1.5423	1.5364	1.5364	2.1555	2.1555	2.1668	2.1668	2.1870	2.1870	2.1780	2.1780	2.1744	2.1744
C2	1.5300		1.0901	4.1640	4.8774	2.4712	2.4920	2.4920	2.6687	2.6687	2.7231	2.7231	3.4587	3.4587	2.7352	2.7352	1.0926	1.0926
H3	2.1631	1.0901		4.9889	5.8390	3.4355	2.7236	2.7236	3.6762	3.6762	2.4987	2.4987	3.7314	3.7314	3.0701	3.0701	1.7710	1.7710
S4	2.8407	4.1640	4.9889		1.3440	1.8268	3.2733	3.2733	2.4029	2.4029	4.2713	4.2713	2.8839	2.8839	3.6124	3.6124	4.4424	4.4424
H5	3.8088	4.8774	5.8390	1.3440		2.4100	4.3725	4.3725	2.6324	2.6324	5.4233	5.4233	4.0983	4.0983	4.4867	4.4867	4.9813	4.9813
C6	1.5423	2.4712	3.4355	1.8268	2.4100		2.5406	2.5406	1.0917	1.0917	3.4860	3.4860	2.8255	2.8255	2.7771	2.7771	2.7089	2.7089
C7	1.5364	2.4920	2.7236	3.2733	4.3725	2.5406		2.5137	2.7604	3.4743	1.0913	2.7409	1.0897	2.7817	1.0921	3.4722	3.4571	2.7408
C8	1.5364	2.4920	2.7236	3.2733	4.3725	2.5406	2.5137		3.4743	2.7604	2.7409	1.0913	2.7817	1.0897	3.4722	1.0921	2.7408	3.4571
H9	2.1555	2.6687	3.6762	2.4029	2.6324	1.0917	2.7604	3.4743		1.7706	3.7446	4.2982	3.1604	3.8213	2.5486	3.7613	3.0160	2.4431
H10	2.1555	2.6687	3.6762	2.4029	2.6324	1.0917	3.4743	2.7604	1.7706		4.2982	3.7446	3.8213	3.1604	3.7613	2.5486	2.4431	3.0160
H11	2.1668	2.7231	2.4987	4.2713	5.4233	3.4860	1.0913	2.7409	3.7446	4.2982		2.5147	1.7656	3.1097	1.7686	3.7411	3.7311	3.0789
H12	2.1668	2.7231	2.4987	4.2713	5.4233	3.4860	2.7409	1.0913	4.2982	3.7446	2.5147		3.1097	1.7656	3.7411	1.7686	3.0789	3.7311
H13	2.1870	3.4587	3.7314	2.8839	4.0983	2.8255	1.0897	2.7817	3.1604	3.8213	1.7656	3.1097		2.6058	1.7660	3.7921	4.3205	3.7502
H14	2.1870	3.4587	3.7314	2.8839	4.0983	2.8255	2.7817	1.0897	3.8213	3.1604	3.1097	1.7656	2.6058		3.7921	1.7660	3.7502	4.3205
H15	2.1780	2.7352	3.0701	3.6124	4.4867	2.7771	1.0921	3.4722	2.5486	3.7613	1.7686	3.7411	1.7660	3.7921		4.3216	3.7458	2.5295
H16	2.1780	2.7352	3.0701	3.6124	4.4867	2.7771	3.4722	1.0921	3.7613	2.5486	3.7411	1.7686	3.7921	1.7660	4.3216		2.5295	3.7458
H17	2.1744	1.0926	1.7710	4.4424	4.9813	2.7089	3.4571	2.7408	3.0160	2.4431	3.7311	3.0789	4.3205	3.7502	3.7458	2.5295		1.7662
H18	2.1744	1.0926	1.7710	4.4424	4.9813	2.7089	2.7408	3.4571	2.4431	3.0160	3.0789	3.7311	3.7502	4.3205	2.5295	3.7458	1.7662

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	110.161	C1	C2	H17	110.908
C1	C2	H18	110.908	C1	C6	S4	114.687
C1	C6	H9	108.628	C1	C6	H10	108.628
C1	C7	H11	109.940	C1	C7	H13	111.641
C1	C7	H15	110.776	C1	C8	H12	109.940
C1	C8	H14	111.641	C1	C8	H16	110.776
C2	C1	C6	107.090	C2	C1	C7	108.716
C2	C1	C8	108.716	H3	C2	H17	108.461
H3	C2	H18	108.461	S4	C6	H9	108.186
S4	C6	H10	108.186	H5	S4	C6	97.779
C6	C1	C7	111.220	C6	C1	C8	111.220
C7	C1	C8	109.779	H9	C6	H10	108.367
H11	C7	H13	108.097	H11	C7	H15	108.196
H12	C8	H14	108.097	H12	C8	H16	108.196
H13	C7	H15	108.080	H14	C8	H16	108.080
H17	C2	H18	107.855

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.009
2	C	-0.287
3	H	0.096
4	S	-0.188
5	H	0.092
6	C	-0.151
7	C	-0.280
8	C	-0.280
9	H	0.111
10	H	0.111
11	H	0.093
12	H	0.093
13	H	0.111
14	H	0.111
15	H	0.093
16	H	0.093
17	H	0.094
18	H	0.094

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

	x	y	z	Total
	0.183	1.556	0.000	1.567
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.859	-1.944	0.000
y	-1.944	-49.506	0.000
z	0.000	0.000	-49.010

Traceless
	x	y	z
x	4.399	-1.944	0.000
y	-1.944	-2.571	0.000
z	0.000	0.000	-1.827

Polar
3z²-r²	-3.655
x²-y²	4.647
xy	-1.944
xz	0.000
yz	0.000

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

	x	y	z
x	12.820	1.205	0.000
y	1.205	11.993	0.000
z	0.000	0.000	10.555

<r²> (average value of r²) Å²

<r²>	241.412
(<r²>)^1/2	15.537

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/cc-pVTZ

States and conformations

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