CCCBDB calculation results Page

using model chemistry: LSDA/6-311G*

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 LSDA/6-311G*

Rotational Constants (cm^-1) from geometry optimized at LSDA/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at LSDA/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 ()

Jump to S1C1

Energy calculated at LSDA/6-311G*

	hartrees
Energy at 0K	-593.881252
Energy at 298.15K	-593.871557
Nuclear repulsion energy	320.717131

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 LSDA/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3049	2999	16.06
2	A	3040	2990	41.57
3	A	3036	2987	23.19
4	A	3036	2986	19.35
5	A	3033	2984	5.29
6	A	3031	2981	16.06
7	A	3030	2980	4.25
8	A	2972	2924	24.80
9	A	2960	2911	11.72
10	A	2953	2905	19.92
11	A	2951	2903	21.54
12	A	2584	2542	6.92
13	A	1465	1441	24.86
14	A	1452	1428	14.17
15	A	1447	1423	10.90
16	A	1424	1401	0.75
17	A	1422	1398	0.46
18	A	1412	1389	0.51
19	A	1406	1383	3.54
20	A	1366	1343	21.20
21	A	1343	1321	32.65
22	A	1338	1316	24.84
23	A	1280	1259	3.07
24	A	1274	1253	10.34
25	A	1257	1236	7.83
26	A	1195	1175	17.10
27	A	1123	1104	4.70
28	A	1016	1000	1.35
29	A	1010	993	0.41
30	A	951	935	6.16
31	A	932	917	1.85
32	A	929	914	1.15
33	A	920	905	0.09
34	A	886	871	8.82
35	A	828	814	4.50
36	A	781	768	4.79
37	A	720	708	0.35
38	A	451	444	1.15
39	A	397	391	0.22
40	A	383	376	0.38
41	A	332	327	0.22
42	A	312	307	0.43
43	A	281	276	0.14
44	A	272	268	0.27
45	A	223	220	0.03
46	A	209	206	0.89
47	A	124	122	2.65
48	A	49	48	22.75

Unscaled Zero Point Vibrational Energy (zpe) 33939.1 cm^-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 33385.9 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 LSDA/6-311G*

A	B	C
0.14803	0.05870	0.05841

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

Geometric Data calculated at LSDA/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.784	0.002	0.008
C2	2.004	-0.693	-0.560
H3	2.927	-0.185	-0.233
S4	-1.991	0.072	-0.016
H5	-2.722	-1.062	0.156
C6	-0.436	-0.765	-0.473
C7	0.731	1.428	-0.499
C8	0.855	-0.007	1.519
H9	-0.395	-0.868	-1.571
H10	-0.431	-1.775	-0.032
H11	1.637	1.982	-0.203
H12	1.733	0.560	1.871
H13	-0.137	1.972	-0.086
H14	-0.048	0.442	1.964
H15	0.656	1.460	-1.600
H16	0.945	-1.038	1.905
H17	2.062	-1.742	-0.223
H18	1.992	-0.690	-1.663

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5145	2.1645	2.7759	3.6672	1.5193	1.5141	1.5130	2.1547	2.1534	2.1658	2.1635	2.1763	2.1701	2.1741	2.1691	2.1744	2.1751
C2	1.5145		1.1028	4.1036	4.7944	2.4427	2.4743	2.4727	2.6097	2.7171	2.7231	2.7482	3.4508	3.4447	2.7445	2.7050	1.1036	1.1035
H3	2.1645	1.1028		4.9293	5.7300	3.4210	2.7382	2.7195	3.6463	3.7212	2.5223	2.5316	3.7500	3.7507	3.1196	3.0376	1.7808	1.7818
S4	2.7759	4.1036	4.9293		1.3604	1.8237	3.0783	3.2347	2.4178	2.4169	4.1037	4.2027	2.6551	2.7985	3.3822	3.6796	4.4451	4.3766
H5	3.6672	4.7944	5.7300	1.3604		2.3897	4.3067	3.9707	2.9040	2.4062	5.3285	5.0414	3.9930	3.5609	4.5668	4.0625	4.8472	5.0667
C6	1.5193	2.4427	3.4210	1.8237	2.3897		2.4835	2.4920	1.1034	1.1022	3.4514	3.4571	2.7796	2.7465	2.7223	2.7632	2.6941	2.7051
C7	1.5141	2.4743	2.7382	3.0783	4.3067	2.4835		2.4798	2.7728	3.4387	1.1027	2.7155	1.1041	2.7645	1.1035	3.4502	3.4491	2.7258
C8	1.5130	2.4727	2.7195	3.2347	3.9707	2.4920	2.4798		3.4431	2.6807	2.7451	1.1026	2.7346	1.1019	3.4527	1.1038	2.7387	3.4479
H9	2.1547	2.6097	3.6463	2.4178	2.9040	1.1034	2.7728	3.4431		1.7862	3.7581	4.2913	3.2151	3.7854	2.5550	3.7290	2.9361	2.3959
H10	2.1534	2.7171	3.7212	2.4169	2.4062	1.1022	3.4387	2.6807	1.7862		4.2918	3.7091	3.7583	3.0072	3.7556	2.4878	2.5013	3.1165
H11	2.1658	2.7231	2.5223	4.1037	5.3285	3.4514	1.1027	2.7451	3.7581	4.2918		2.5165	1.7777	3.1471	1.7843	3.7472	3.7480	3.0651
H12	2.1635	2.7482	2.5316	4.2027	5.0414	3.4571	2.7155	1.1026	4.2913	3.7091	2.5165		3.0524	1.7867	3.7434	1.7820	3.1291	3.7578
H13	2.1763	3.4508	3.7500	2.6551	3.9930	2.7796	1.1041	2.7346	3.2151	3.7583	1.7777	3.0524		2.5591	1.7838	3.7671	4.3180	3.7554
H14	2.1701	3.4447	3.7507	2.7985	3.5609	2.7465	2.7645	1.1019	3.7854	3.0072	3.1471	1.7867	2.5591		3.7721	1.7827	3.7417	4.3122
H15	2.1741	2.7445	3.1196	3.3822	4.5668	2.7223	1.1035	3.4527	2.5550	3.7556	1.7843	3.7434	1.7838	3.7721		4.3133	3.7584	2.5317
H16	2.1691	2.7050	3.0376	3.6796	4.0625	2.7632	3.4502	1.1038	3.7290	2.4878	3.7472	1.7820	3.7671	1.7827	4.3133		2.5042	3.7350
H17	2.1744	1.1036	1.7808	4.4451	4.8472	2.6941	3.4491	2.7387	2.9361	2.5013	3.7480	3.1291	4.3180	3.7417	3.7584	2.5042		1.7855
H18	2.1751	1.1035	1.7818	4.3766	5.0667	2.7051	2.7258	3.4479	2.3959	3.1165	3.0651	3.7578	3.7554	4.3122	2.5317	3.7350	1.7855

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	110.596	C1	C2	H17	111.336
C1	C2	H18	111.404	C1	C6	S4	111.952
C1	C6	H9	109.454	C1	C6	H10	109.432
C1	C7	H11	110.737	C1	C7	H13	111.493
C1	C7	H15	111.352	C1	C8	H12	110.638
C1	C8	H14	111.202	C1	C8	H16	111.007
C2	C1	C6	107.251	C2	C1	C7	109.565
C2	C1	C8	109.518	H3	C2	H17	107.624
H3	C2	H18	107.727	S4	C6	H9	108.878
S4	C6	H10	108.883	H5	S4	C6	96.182
C6	C1	C7	109.911	C6	C1	C8	110.535
C7	C1	C8	110.013	H9	C6	H10	108.162
H11	C7	H13	107.329	H11	C7	H15	107.951
H12	C8	H14	108.286	H12	C8	H16	107.734
H13	C7	H15	107.803	H14	C8	H16	107.840
H17	C2	H18	107.990

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.211
2	C	-0.666
3	H	0.247
4	S	-0.106
5	H	0.170
6	C	-0.629
7	C	-0.680
8	C	-0.658
9	H	0.277
10	H	0.270
11	H	0.245
12	H	0.240
13	H	0.267
14	H	0.272
15	H	0.245
16	H	0.234
17	H	0.241
18	H	0.242

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

	x	y	z	Total
	1.040	-1.306	-0.085	1.671
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.140	3.461	-0.879
y	3.461	-46.905	0.070
z	-0.879	0.070	-49.957

Traceless
	x	y	z
x	-0.709	3.461	-0.879
y	3.461	2.643	0.070
z	-0.879	0.070	-1.934

Polar
3z²-r²	-3.868
x²-y²	-2.234
xy	3.461
xz	-0.879
yz	0.070

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

	x	y	z
x	13.600	-0.009	-0.198
y	-0.009	10.924	0.035
z	-0.198	0.035	10.319

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-311G*

States and conformations

Conformer 1 (C1)

Conformer 2 ()

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