CCCBDB calculation results Page

using model chemistry: PBEPBE/cc-pVTZ

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/cc-pVTZ

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 ()

Jump to S1C1

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-595.577578
Energy at 298.15K	-595.567639
Nuclear repulsion energy	316.432160

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3043	3022	26.09
2	A	3033	3012	45.02
3	A	3031	3010	43.52
4	A	3029	3008	43.30
5	A	3027	3006	0.21
6	A	3026	3005	0.61
7	A	3023	3003	2.64
8	A	2975	2954	24.37
9	A	2964	2943	14.59
10	A	2959	2938	30.04
11	A	2955	2935	24.64
12	A	2624	2606	3.82
13	A	1464	1454	13.07
14	A	1454	1444	9.86
15	A	1452	1442	6.15
16	A	1434	1424	0.00
17	A	1431	1421	0.01
18	A	1426	1416	0.16
19	A	1418	1409	3.62
20	A	1372	1363	9.08
21	A	1344	1335	12.16
22	A	1341	1332	10.31
23	A	1257	1248	1.09
24	A	1249	1241	7.54
25	A	1232	1223	9.01
26	A	1174	1166	15.11
27	A	1102	1094	2.33
28	A	1015	1008	0.20
29	A	1006	999	0.86
30	A	929	923	1.02
31	A	925	919	0.37
32	A	913	907	0.27
33	A	908	902	0.98
34	A	855	850	3.14
35	A	834	829	4.23
36	A	748	742	4.20
37	A	680	676	0.16
38	A	434	431	1.12
39	A	391	388	0.01
40	A	376	373	0.19
41	A	314	312	0.14
42	A	302	300	0.28
43	A	264	262	0.06
44	A	250	248	0.11
45	A	216	214	0.00
46	A	190	189	1.30
47	A	131	130	3.21
48	A	44	44	11.88

Unscaled Zero Point Vibrational Energy (zpe) 33780.9 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 33547.8 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/cc-pVTZ

A	B	C
0.14412	0.05663	0.05629

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.796	0.005	0.004
C2	-2.019	-0.898	-0.243
H3	-2.949	-0.324	-0.124
S4	2.031	0.076	-0.007
H5	2.837	-1.009	0.076
C6	0.456	-0.877	-0.182
C7	-0.861	0.565	1.434
C8	-0.805	1.156	-1.015
H9	0.457	-1.676	0.572
H10	0.438	-1.334	-1.181
H11	-1.775	1.162	1.571
H12	-1.726	1.748	-0.916
H13	0.003	1.204	1.656
H14	0.048	1.835	-0.870
H15	-0.876	-0.249	2.175
H16	-0.757	0.774	-2.046
H17	-2.008	-1.314	-1.262
H18	-2.047	-1.737	0.468

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5396	2.1819	2.8285	3.7731	1.5425	1.5369	1.5375	2.1715	2.1728	2.1796	2.1799	2.1924	2.1968	2.1868	2.1896	2.1932	2.1936
C2	1.5396		1.0997	4.1722	4.8679	2.4755	2.5082	2.5072	2.7197	2.6657	2.7554	2.7458	3.4806	3.4827	2.7522	2.7629	1.1001	1.1002
H3	2.1819	1.0997		4.9981	5.8306	3.4503	2.7522	2.7540	3.7297	3.6897	2.5413	2.5337	3.7710	3.7683	3.0963	3.1155	1.7778	1.7774
S4	2.8285	4.1722	4.9981		1.3544	1.8493	3.2686	3.1979	2.4256	2.4300	4.2609	4.2122	2.8552	2.7884	3.6493	3.5238	4.4526	4.4882
H5	3.7731	4.8679	5.8306	1.3544		2.3990	4.2432	4.3754	2.5216	2.7276	5.3124	5.4235	3.9283	4.0949	4.3328	4.5384	5.0361	4.9538
C6	1.5425	2.4755	3.4503	1.8493	2.3990		2.5345	2.5328	1.0984	1.0990	3.4932	3.4915	2.8130	2.8272	2.7786	2.7691	2.7258	2.7252
C7	1.5369	2.5082	2.7522	3.2686	4.2432	2.5345		2.5200	2.7387	3.4831	1.0996	2.7699	1.0983	2.7838	1.1004	3.4874	3.4800	2.7631
C8	1.5375	2.5072	2.7540	3.1979	4.3754	2.5328	2.5200		3.4824	2.7882	2.7619	1.0997	2.7910	1.0993	3.4862	1.1001	2.7583	3.4798
H9	2.1715	2.7197	3.7297	2.4256	2.5216	1.0984	2.7387	3.4824		1.7854	3.7455	4.3246	3.1108	3.8173	2.5261	3.7844	3.0932	2.5064
H10	2.1728	2.6657	3.6897	2.4300	2.7276	1.0990	3.4831	2.7882	1.7854		4.3242	3.7758	3.8316	3.2083	3.7635	2.5729	2.4480	3.0093
H11	2.1796	2.7554	2.5413	4.2609	5.3124	3.4932	1.0996	2.7619	3.7455	4.3242		2.5559	1.7805	3.1198	1.7784	3.7769	3.7691	3.1131
H12	2.1799	2.7458	2.5337	4.2122	5.4235	3.4915	2.7699	1.0997	4.3246	3.7758	2.5559		3.1469	1.7763	3.7771	1.7788	3.0943	3.7634
H13	2.1924	3.4806	3.7710	2.8552	3.9283	2.8130	1.0983	2.7910	3.1108	3.8316	1.7805	3.1469		2.6042	1.7759	3.8033	4.3475	3.7768
H14	2.1968	3.4827	3.7683	2.7884	4.0949	2.8272	2.7838	1.0993	3.8173	3.2083	3.1198	1.7763	2.6042		3.8036	1.7761	3.7807	4.3513
H15	2.1868	2.7522	3.0963	3.6493	4.3328	2.7786	1.1004	3.4862	2.5261	3.7635	1.7784	3.7771	1.7759	3.8036		4.3441	3.7717	2.5492
H16	2.1896	2.7629	3.1155	3.5238	4.5384	2.7691	3.4874	1.1001	3.7844	2.5729	3.7769	1.7788	3.8033	1.7761	4.3441		2.5570	3.7794
H17	2.1932	1.1001	1.7778	4.4526	5.0361	2.7258	3.4800	2.7583	3.0932	2.4480	3.7691	3.0943	4.3475	3.7807	3.7717	2.5570		1.7809
H18	2.1936	1.1002	1.7774	4.4882	4.9538	2.7252	2.7631	3.4798	2.5064	3.0093	3.1131	3.7634	3.7768	4.3513	2.5492	3.7794	1.7809

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	110.409	C1	C2	H17	111.287
C1	C2	H18	111.311	C1	C6	S4	112.698
C1	C6	H9	109.481	C1	C6	H10	109.542
C1	C7	H11	110.419	C1	C7	H13	111.520
C1	C7	H15	110.944	C1	C8	H12	110.394
C1	C8	H14	111.764	C1	C8	H16	111.137
C2	C1	C6	106.877	C2	C1	C7	109.232
C2	C1	C8	109.135	H3	C2	H17	107.828
H3	C2	H18	107.787	S4	C6	H9	108.030
S4	C6	H10	108.314	H5	S4	C6	95.737
C6	C1	C7	110.781	C6	C1	C8	110.636
C7	C1	C8	110.103	H9	C6	H10	108.687
H11	C7	H13	108.208	H11	C7	H15	107.867
H12	C8	H14	107.759	H12	C8	H16	107.924
H13	C7	H15	107.747	H14	C8	H16	107.705
H17	C2	H18	108.073

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.043
2	C	-0.274
3	H	0.088
4	S	-0.178
5	H	0.084
6	C	-0.141
7	C	-0.266
8	C	-0.264
9	H	0.097
10	H	0.101
11	H	0.084
12	H	0.084
13	H	0.103
14	H	0.100
15	H	0.082
16	H	0.087
17	H	0.085
18	H	0.085

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

	x	y	z	Total
	-1.006	-1.152	-0.056	1.530
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.529	-2.837	0.313
y	-2.837	-46.707	-0.034
z	0.313	-0.034	-49.380

Traceless
	x	y	z
x	-0.485	-2.837	0.313
y	-2.837	2.248	-0.034
z	0.313	-0.034	-1.762

Polar
3z²-r²	-3.525
x²-y²	-1.822
xy	-2.837
xz	0.313
yz	-0.034

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

	x	y	z
x	14.305	0.089	0.114
y	0.089	11.589	0.028
z	0.114	0.028	11.010

<r²> (average value of r²) Å²

<r²>	244.974
(<r²>)^1/2	15.652

	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/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 ()

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