CCCBDB calculation results Page

using model chemistry: LSDA/6-31+G**

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/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at LSDA/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at LSDA/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 ()

Jump to S1C1

Energy calculated at LSDA/6-31+G**

	hartrees
Energy at 0K	-593.831269
Energy at 298.15K	-593.821574
Nuclear repulsion energy	319.996756

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3063	3017	13.03
2	A	3056	3011	30.75
3	A	3054	3008	13.01
4	A	3051	3005	18.15
5	A	3049	3004	31.17
6	A	3049	3003	6.08
7	A	3044	2998	1.77
8	A	2979	2935	22.35
9	A	2968	2923	13.57
10	A	2963	2919	26.73
11	A	2961	2917	26.72
12	A	2643	2603	5.91
13	A	1450	1428	24.84
14	A	1440	1418	12.87
15	A	1434	1412	10.14
16	A	1413	1391	0.36
17	A	1410	1389	0.32
18	A	1401	1380	0.43
19	A	1397	1376	3.91
20	A	1357	1337	20.41
21	A	1335	1315	30.14
22	A	1330	1310	23.44
23	A	1268	1249	2.52
24	A	1264	1245	6.38
25	A	1251	1232	6.83
26	A	1185	1167	16.59
27	A	1107	1090	2.47
28	A	1010	995	0.74
29	A	1000	985	0.24
30	A	943	929	5.29
31	A	927	913	1.20
32	A	923	910	0.76
33	A	912	899	0.18
34	A	879	866	8.00
35	A	825	813	4.15
36	A	779	768	4.18
37	A	714	703	0.22
38	A	448	441	1.20
39	A	397	391	0.08
40	A	382	376	0.48
41	A	326	321	0.14
42	A	311	306	0.37
43	A	277	273	0.02
44	A	265	261	0.31
45	A	223	219	0.05
46	A	204	201	1.07
47	A	118	116	0.32
48	A	81	79	22.87

Unscaled Zero Point Vibrational Energy (zpe) 33932.9 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 33423.9 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/6-31+G**

A	B	C
0.14731	0.05843	0.05814

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

Geometric Data calculated at LSDA/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.787	0.003	0.008
C2	2.009	-0.744	-0.496
H3	2.933	-0.211	-0.209
S4	-1.994	0.071	-0.015
H5	-2.750	-1.043	0.158
C6	-0.438	-0.800	-0.414
C7	0.740	1.384	-0.621
C8	0.851	0.122	1.519
H9	-0.398	-0.983	-1.503
H10	-0.431	-1.777	0.102
H11	1.647	1.959	-0.364
H12	1.729	0.718	1.825
H13	-0.133	1.961	-0.263
H14	-0.057	0.609	1.916
H15	0.675	1.319	-1.723
H16	0.937	-0.874	1.991
H17	2.062	-1.762	-0.067
H18	2.000	-0.836	-1.597

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5189	2.1682	2.7816	3.6907	1.5239	1.5186	1.5176	2.1583	2.1588	2.1693	2.1681	2.1801	2.1728	2.1768	2.1740	2.1784	2.1798
C2	1.5189		1.1047	4.1137	4.8131	2.4495	2.4818	2.4806	2.6204	2.7168	2.7309	2.7572	3.4588	3.4524	2.7463	2.7115	1.1054	1.1053
H3	2.1682	1.1047		4.9392	5.7553	3.4286	2.7435	2.7266	3.6561	3.7243	2.5274	2.5396	3.7579	3.7592	3.1192	3.0440	1.7848	1.7859
S4	2.7816	4.1137	4.9392		1.3568	1.8269	3.0928	3.2330	2.4234	2.4226	4.1165	4.2031	2.6641	2.7877	3.4057	3.6758	4.4507	4.3902
H5	3.6907	4.8131	5.7553	1.3568		2.3936	4.3213	4.0217	2.8803	2.4323	5.3494	5.0928	4.0057	3.6147	4.5658	4.1208	4.8699	5.0676
C6	1.5239	2.4495	3.4286	1.8269	2.3936		2.4903	2.4996	1.1058	1.1044	3.4588	3.4657	2.7818	2.7490	2.7283	2.7713	2.7007	2.7101
C7	1.5186	2.4818	2.7435	3.0928	4.3213	2.4903		2.4875	2.7707	3.4478	1.1044	2.7210	1.1057	2.7704	1.1052	3.4590	3.4573	2.7333
C8	1.5176	2.4806	2.7266	3.2330	4.0217	2.4996	2.4875		3.4521	2.6946	2.7490	1.1044	2.7432	1.1042	3.4603	1.1056	2.7440	3.4569
H9	2.1583	2.6204	3.6561	2.4234	2.8803	1.1058	2.7707	3.4521		1.7908	3.7597	4.3003	3.2057	3.7871	2.5494	3.7425	2.9527	2.4037
H10	2.1588	2.7168	3.7243	2.4226	2.4323	1.1044	3.4478	2.6946	1.7908		4.3007	3.7233	3.7674	3.0205	3.7600	2.5018	2.4988	3.1114
H11	2.1693	2.7309	2.5274	4.1165	5.3494	3.4588	1.1044	2.7490	3.7597	4.3007		2.5174	1.7830	3.1511	1.7885	3.7524	3.7558	3.0755
H12	2.1681	2.7572	2.5396	4.2031	5.0928	3.4657	2.7210	1.1044	4.3003	3.7233	2.5174		3.0606	1.7920	3.7487	1.7863	3.1367	3.7681
H13	2.1801	3.4588	3.7579	2.6641	4.0057	2.7818	1.1057	2.7432	3.2057	3.7674	1.7830	3.0606		2.5655	1.7880	3.7766	4.3259	3.7621
H14	2.1728	3.4524	3.7592	2.7877	3.6147	2.7490	2.7704	1.1042	3.7871	3.0205	3.1511	1.7920	2.5655		3.7791	1.7869	3.7470	4.3199
H15	2.1768	2.7463	3.1192	3.4057	4.5658	2.7283	1.1052	3.4603	2.5494	3.7600	1.7885	3.7487	1.7880	3.7791		4.3210	3.7623	2.5327
H16	2.1740	2.7115	3.0440	3.6758	4.1208	2.7713	3.4590	1.1056	3.7425	2.5018	3.7524	1.7863	3.7766	1.7869	4.3210		2.5075	3.7427
H17	2.1784	1.1054	1.7848	4.4507	4.8699	2.7007	3.4573	2.7440	2.9527	2.4988	3.7558	3.1367	4.3259	3.7470	3.7623	2.5075		1.7897
H18	2.1798	1.1053	1.7859	4.3902	5.0676	2.7101	2.7333	3.4569	2.4037	3.1114	3.0755	3.7681	3.7621	4.3199	2.5327	3.7427	1.7897

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	110.467	C1	C2	H17	111.231
C1	C2	H18	111.354	C1	C6	S4	111.905
C1	C6	H9	109.293	C1	C6	H10	109.406
C1	C7	H11	110.594	C1	C7	H13	111.375
C1	C7	H15	111.147	C1	C8	H12	110.568
C1	C8	H14	110.954	C1	C8	H16	110.964
C2	C1	C6	107.223	C2	C1	C7	109.581
C2	C1	C8	109.551	H3	C2	H17	107.715
H3	C2	H18	107.824	S4	C6	H9	108.955
S4	C6	H10	108.965	H5	S4	C6	96.378
C6	C1	C7	109.873	C6	C1	C8	110.539
C7	C1	C8	110.026	H9	C6	H10	108.242
H11	C7	H13	107.554	H11	C7	H15	108.077
H12	C8	H14	108.463	H12	C8	H16	107.855
H13	C7	H15	107.945	H14	C8	H16	107.923
H17	C2	H18	108.103

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.254
2	C	-0.468
3	H	0.194
4	S	-0.035
5	H	0.092
6	C	-0.506
7	C	-0.479
8	C	-0.514
9	H	0.221
10	H	0.218
11	H	0.190
12	H	0.186
13	H	0.196
14	H	0.208
15	H	0.193
16	H	0.183
17	H	0.188
18	H	0.188

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

	x	y	z	Total
	0.982	-1.297	-0.114	1.631
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.924	3.341	-0.733
y	3.341	-46.949	-0.008
z	-0.733	-0.008	-49.900

Traceless
	x	y	z
x	-0.499	3.341	-0.733
y	3.341	2.462	-0.008
z	-0.733	-0.008	-1.963

Polar
3z²-r²	-3.926
x²-y²	-1.974
xy	3.341
xz	-0.733
yz	-0.008

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

	x	y	z
x	14.183	-0.040	-0.127
y	-0.040	11.515	-0.023
z	-0.127	-0.023	11.558

<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/6-31+G**

States and conformations

Conformer 1 (C1)

Conformer 2 ()

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