CCCBDB calculation results Page

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

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-206.143159
Energy at 298.15K	-206.156323
Nuclear repulsion energy	239.230453

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3299	2969	81.71
2	A'	3281	2953	141.48
3	A'	3270	2942	6.05
4	A'	3258	2932	32.98
5	A'	3200	2880	23.75
6	A'	3186	2867	47.01
7	A'	2712	2441	37.00
8	A'	1664	1497	23.32
9	A'	1656	1490	14.21
10	A'	1638	1474	0.65
11	A'	1626	1463	4.71
12	A'	1586	1427	11.39
13	A'	1556	1400	12.85
14	A'	1462	1315	22.23
15	A'	1412	1270	17.99
16	A'	1351	1216	15.61
17	A'	1159	1043	0.75
18	A'	1046	941	0.24
19	A'	1012	911	2.04
20	A'	935	841	11.68
21	A'	795	715	9.12
22	A'	719	647	1.93
23	A'	491	441	2.76
24	A'	422	379	0.17
25	A'	335	302	1.21
26	A'	276	248	0.02
27	A'	215	193	2.47
28	A"	3328	2995	36.78
29	A"	3293	2963	6.80
30	A"	3271	2944	70.72
31	A"	3266	2939	0.99
32	A"	3192	2873	68.03
33	A"	1655	1490	11.97
34	A"	1639	1475	0.02
35	A"	1632	1469	0.34
36	A"	1562	1406	15.43
37	A"	1440	1295	2.68
38	A"	1267	1140	3.03
39	A"	1161	1045	0.93
40	A"	1071	964	0.01
41	A"	1035	931	0.12
42	A"	964	868	2.23
43	A"	446	402	0.05
44	A"	355	320	0.18
45	A"	287	258	0.00
46	A"	230	207	0.30
47	A"	137	123	11.96
48	A"	54	49	26.86

Unscaled Zero Point Vibrational Energy (zpe) 37421.5 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 33675.6 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/LANL2DZ

A	B	C
0.14357	0.05530	0.05493

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.377	0.000
C2	-1.009	1.551	0.000
H3	-0.483	2.500	0.000
S4	0.229	-2.489	0.000
H5	-0.774	-3.396	0.000
C6	-0.836	-0.923	0.000
C7	0.880	0.472	1.265
C8	0.880	0.472	-1.265
H9	-1.461	-0.962	0.880
H10	-1.461	-0.962	-0.880
H11	1.396	1.426	1.289
H12	1.396	1.426	-1.289
H13	1.626	-0.312	1.294
H14	1.626	-0.312	-1.294
H15	0.279	0.393	2.165
H16	0.279	0.393	-2.165
H17	-1.646	1.523	-0.879
H18	-1.646	1.523	0.879

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5479	2.1772	2.8750	3.8514	1.5458	1.5436	1.5436	2.1681	2.1681	2.1703	2.1703	2.1894	2.1894	2.1829	2.1829	2.1894	2.1894
C2	1.5479		1.0848	4.2252	4.9523	2.4803	2.5166	2.5166	2.7005	2.7005	2.7315	2.7315	3.4771	3.4771	2.7725	2.7725	1.0856	1.0856
H3	2.1772	1.0848		5.0394	5.9028	3.4413	2.7520	2.7520	3.7032	3.7032	2.5194	2.5194	3.7462	3.7462	3.1158	3.1158	1.7542	1.7542
S4	2.8750	4.2252	5.0394		1.3522	1.8935	3.2842	3.2842	2.4416	2.4416	4.2834	4.2834	2.8915	2.8915	3.6047	3.6047	4.5147	4.5147
H5	3.8514	4.9523	5.9028	1.3522		2.4733	4.3920	4.3920	2.6777	2.6777	5.4422	5.4422	4.1157	4.1157	4.4888	4.4888	5.0722	5.0722
C6	1.5458	2.4803	3.4413	1.8935	2.4733		2.5474	2.5474	1.0799	1.0799	3.4873	3.4873	2.8475	2.8475	2.7681	2.7681	2.7226	2.7226
C7	1.5436	2.5166	2.7520	3.2842	4.3920	2.5474		2.5290	2.7716	3.4833	1.0851	2.7744	1.0826	2.7775	1.0856	3.4827	3.4756	2.7630
C8	1.5436	2.5166	2.7520	3.2842	4.3920	2.5474	2.5290		3.4833	2.7716	2.7744	1.0851	2.7775	1.0826	3.4827	1.0856	2.7630	3.4756
H9	2.1681	2.7005	3.7032	2.4416	2.6777	1.0799	2.7716	3.4833		1.7601	3.7455	4.3089	3.1814	3.8307	2.5519	3.7595	3.0501	2.4918
H10	2.1681	2.7005	3.7032	2.4416	2.6777	1.0799	3.4833	2.7716	1.7601		4.3089	3.7455	3.8307	3.1814	3.7595	2.5519	2.4918	3.0501
H11	2.1703	2.7315	2.5194	4.2834	5.4422	3.4873	1.0851	2.7744	3.7455	4.3089		2.5780	1.7536	3.1216	1.7557	3.7742	3.7364	3.0707
H12	2.1703	2.7315	2.5194	4.2834	5.4422	3.4873	2.7744	1.0851	4.3089	3.7455	2.5780		3.1216	1.7536	3.7742	1.7557	3.0707	3.7364
H13	2.1894	3.4771	3.7462	2.8915	4.1157	2.8475	1.0826	2.7775	3.1814	3.8307	1.7536	3.1216		2.5870	1.7529	3.7781	4.3352	3.7744
H14	2.1894	3.4771	3.7462	2.8915	4.1157	2.8475	2.7775	1.0826	3.8307	3.1814	3.1216	1.7536	2.5870		3.7781	1.7529	3.7744	4.3352
H15	2.1829	2.7725	3.1158	3.6047	4.4888	2.7681	1.0856	3.4827	2.5519	3.7595	1.7557	3.7742	1.7529	3.7781		4.3300	3.7744	2.5758
H16	2.1829	2.7725	3.1158	3.6047	4.4888	2.7681	3.4827	1.0856	3.7595	2.5519	3.7742	1.7557	3.7781	1.7529	4.3300		2.5758	3.7744
H17	2.1894	1.0856	1.7542	4.5147	5.0722	2.7226	3.4756	2.7630	3.0501	2.4918	3.7364	3.0707	4.3352	3.7744	3.7744	2.5758		1.7578
H18	2.1894	1.0856	1.7542	4.5147	5.0722	2.7226	2.7630	3.4756	2.4918	3.0501	3.0707	3.7364	3.7744	4.3352	2.5758	3.7744	1.7578

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	110.342	C1	C2	H17	111.269
C1	C2	H18	111.269	C1	C6	S4	113.036
C1	C6	H9	110.054	C1	C6	H10	110.054
C1	C7	H11	110.078	C1	C7	H13	111.752
C1	C7	H15	111.053	C1	C8	H12	110.078
C1	C8	H14	111.752	C1	C8	H16	111.053
C2	C1	C6	106.584	C2	C1	C7	108.986
C2	C1	C8	108.986	H3	C2	H17	107.853
H3	C2	H18	107.853	S4	C6	H9	107.206
S4	C6	H10	107.206	H5	S4	C6	97.895
C6	C1	C7	111.087	C6	C1	C8	111.087
C7	C1	C8	110.012	H9	C6	H10	109.158
H11	C7	H13	107.986	H11	C7	H15	107.952
H12	C8	H14	107.986	H12	C8	H16	107.952
H13	C7	H15	107.882	H14	C8	H16	107.882
H17	C2	H18	108.116

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	0.247
2	C	-0.565
3	H	0.180
4	S	-0.045
5	H	0.060
6	C	-0.612
7	C	-0.555
8	C	-0.555
9	H	0.220
10	H	0.220
11	H	0.168
12	H	0.168
13	H	0.197
14	H	0.197
15	H	0.167
16	H	0.167
17	H	0.171
18	H	0.171

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

	x	y	z	Total
	-1.780	1.232	0.000	2.165
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.979	4.784	0.000
y	4.784	-49.231	0.000
z	0.000	0.000	-48.932

Traceless
	x	y	z
x	2.103	4.784	0.000
y	4.784	-1.276	0.000
z	0.000	0.000	-0.827

Polar
3z²-r²	-1.654
x²-y²	2.253
xy	4.784
xz	0.000
yz	0.000

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

	x	y	z
x	9.362	-0.368	0.000
y	-0.368	11.814	0.000
z	0.000	0.000	7.820

<r²> (average value of r²) Å²

<r²>	197.387
(<r²>)^1/2	14.049

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

using model chemistry: HF/LANL2DZ

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/LANL2DZ

States and conformations

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