CCCBDB calculation results Page

using model chemistry: PBEPBE/3-21G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	no

State

Conformation

minimum conformation

conformer description

state description

Conformer 1 (C1)

Jump to S1C2

Vibrational Frequencies calculated at PBEPBE/3-21G

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 ()

Jump to S1C1

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-592.445454
Energy at 298.15K	-592.435784
Nuclear repulsion energy	313.531982

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3077	3049	18.17
2	A	3064	3036	35.38
3	A	3060	3032	2.61
4	A	3054	3027	49.50
5	A	3050	3022	26.43
6	A	3049	3021	0.44
7	A	3046	3018	3.81
8	A	3010	2982	17.10
9	A	2980	2953	8.64
10	A	2976	2948	25.46
11	A	2971	2944	19.84
12	A	2418	2396	40.27
13	A	1534	1520	15.11
14	A	1523	1509	16.84
15	A	1521	1507	8.57
16	A	1501	1487	0.45
17	A	1500	1487	0.14
18	A	1494	1480	0.11
19	A	1473	1460	4.60
20	A	1426	1413	11.60
21	A	1401	1388	19.70
22	A	1397	1384	16.83
23	A	1291	1279	3.08
24	A	1277	1266	15.81
25	A	1260	1249	14.78
26	A	1203	1192	17.04
27	A	1136	1125	3.41
28	A	1046	1036	0.22
29	A	1041	1032	0.86
30	A	971	962	0.00
31	A	946	938	1.34
32	A	938	929	0.39
33	A	922	914	4.91
34	A	863	855	2.68
35	A	833	826	11.33
36	A	727	720	8.51
37	A	667	661	1.58
38	A	441	437	2.04
39	A	402	398	0.11
40	A	381	377	0.06
41	A	338	335	0.19
42	A	311	308	0.99
43	A	278	276	0.06
44	A	262	260	0.10
45	A	229	227	0.06
46	A	197	195	2.43
47	A	165	163	15.64
48	A	72	71	14.46

Unscaled Zero Point Vibrational Energy (zpe) 34358.9 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 34046.3 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 PBEPBE/3-21G

A	B	C
0.14282	0.05552	0.05523

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.809	-0.006	0.000
C2	2.071	0.897	-0.002
H3	2.979	0.268	-0.001
S4	-2.056	-0.072	-0.000
H5	-2.882	1.042	0.001
C6	-0.414	0.935	-0.002
C7	0.812	-0.887	1.272
C8	0.813	-0.893	-1.267
H9	-0.412	1.567	0.901
H10	-0.412	1.563	-0.909
H11	1.706	-1.537	1.276
H12	1.706	-1.543	-1.268
H13	-0.090	-1.522	1.310
H14	-0.090	-1.528	-1.303
H15	0.832	-0.255	2.178
H16	0.833	-0.265	-2.177
H17	2.089	1.539	-0.902
H18	2.090	1.542	0.895

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5523	2.1876	2.8650	3.8363	1.5437	1.5471	1.5471	2.1858	2.1857	2.1852	2.1850	2.1954	2.1955	2.1924	2.1924	2.2004	2.2004
C2	1.5523		1.1050	4.2387	4.9545	2.4856	2.5282	2.5281	2.7254	2.7253	2.7733	2.7733	3.4990	3.4990	2.7597	2.7594	1.1054	1.1054
H3	2.1876	1.1050		5.0461	5.9115	3.4585	2.7658	2.7652	3.7415	3.7413	2.5510	2.5505	3.7870	3.7867	3.1036	3.1024	1.7942	1.7941
S4	2.8650	4.2387	5.0461		1.3867	1.9255	3.2416	3.2416	2.4901	2.4900	4.2338	4.2335	2.7717	2.7715	3.6217	3.6221	4.5374	4.5378
H5	3.8363	4.9545	5.9115	1.3867		2.4694	4.3569	4.3592	2.6807	2.6834	5.4151	5.4168	4.0099	4.0123	4.4958	4.5001	5.0766	5.0758
C6	1.5437	2.4856	3.4585	1.9255	2.4694		2.5399	2.5398	1.1026	1.1026	3.4989	3.4988	2.8045	2.8043	2.7794	2.7796	2.7281	2.7286
C7	1.5471	2.5282	2.7658	3.2416	4.3569	2.5399		2.5393	2.7676	3.5010	1.1049	2.7709	1.1038	2.8025	1.1054	3.5045	3.4991	2.7708
C8	1.5471	2.5281	2.7652	3.2416	4.3592	2.5398	2.5393		3.5010	2.7674	2.7713	1.1049	2.8022	1.1038	3.5044	1.1054	2.7712	3.4990
H9	2.1858	2.7254	3.7415	2.4901	2.6807	1.1026	2.7676	3.5010		1.8106	3.7762	4.3433	3.1323	3.8133	2.5487	3.7925	3.0836	2.5015
H10	2.1857	2.7253	3.7413	2.4900	2.6834	1.1026	3.5010	2.7674	1.8106		4.3434	3.7761	3.8133	3.1319	3.7923	2.5489	2.5010	3.0844
H11	2.1852	2.7733	2.5510	4.2338	5.4151	3.4989	1.1049	2.7713	3.7762	4.3434		2.5433	1.7967	3.1426	1.7951	3.7815	3.7881	3.1263
H12	2.1850	2.7733	2.5505	4.2335	5.4168	3.4988	2.7709	1.1049	4.3433	3.7761	2.5433		3.1417	1.7966	3.7812	1.7952	3.1273	3.7878
H13	2.1954	3.4990	3.7870	2.7717	4.0099	2.8045	1.1038	2.8022	3.1323	3.8133	1.7967	3.1417		2.6129	1.7915	3.8195	4.3601	3.7833
H14	2.1955	3.4990	3.7867	2.7715	4.0123	2.8043	2.8025	1.1038	3.8133	3.1319	3.1426	1.7966	2.6129		3.8196	1.7915	3.7835	4.3602
H15	2.1924	2.7597	3.1036	3.6217	4.4958	2.7794	1.1054	3.5044	2.5487	3.7923	1.7951	3.7812	1.7915	3.8196		4.3551	3.7798	2.5412
H16	2.1924	2.7594	3.1024	3.6221	4.5001	2.7796	3.5045	1.1054	3.7925	2.5489	3.7815	1.7952	3.8195	1.7915	4.3551		2.5414	3.7798
H17	2.2004	1.1054	1.7942	4.5374	5.0766	2.7281	3.4991	2.7712	3.0836	2.5010	3.7881	3.1273	4.3601	3.7835	3.7798	2.5414		1.7975
H18	2.2004	1.1054	1.7941	4.5378	5.0758	2.7286	2.7708	3.4990	2.5015	3.0844	3.1263	3.7878	3.7833	4.3602	2.5412	3.7798	1.7975

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.670	C1	C2	H17	110.644
C1	C2	H18	110.644	C1	C6	S4	110.870
C1	C6	H9	110.257	C1	C6	H10	110.254
C1	C7	H11	109.847	C1	C7	H13	110.715
C1	C7	H15	110.380	C1	C8	H12	109.834
C1	C8	H14	110.723	C1	C8	H16	110.383
C2	C1	C6	106.799	C2	C1	C7	109.313
C2	C1	C8	109.310	H3	C2	H17	108.518
H3	C2	H18	108.516	S4	C6	H9	107.507
S4	C6	H10	107.500	H5	S4	C6	95.021
C6	C1	C7	110.519	C6	C1	C8	110.518
C7	C1	C8	110.305	H9	C6	H10	110.382
H11	C7	H13	108.867	H11	C7	H15	108.610
H12	C8	H14	108.865	H12	C8	H16	108.614
H13	C7	H15	108.370	H14	C8	H16	108.369
H17	C2	H18	108.790

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.182
2	C	-0.533
3	H	0.205
4	S	-0.024
5	H	0.086
6	C	-0.570
7	C	-0.544
8	C	-0.544
9	H	0.235
10	H	0.235
11	H	0.197
12	H	0.198
13	H	0.226
14	H	0.226
15	H	0.196
16	H	0.196
17	H	0.198
18	H	0.198

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

	x	y	z	Total
	1.173	1.563	-0.000	1.954
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.873	-3.629	-0.005
y	-3.629	-46.093	0.000
z	-0.005	0.000	-48.876

Traceless
	x	y	z
x	-0.388	-3.629	-0.005
y	-3.629	2.282	0.000
z	-0.005	0.000	-1.893

Polar
3z²-r²	-3.787
x²-y²	-1.780
xy	-3.629
xz	-0.005
yz	0.000

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

	x	y	z
x	12.056	-0.074	-0.002
y	-0.074	9.379	0.000
z	-0.002	0.000	8.376

<r²> (average value of r²) Å²

<r²>	248.164
(<r²>)^1/2	15.753

	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: PBEPBE/3-21G

States and conformations

Conformer 1 (C1)

Conformer 2 ()

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