CCCBDB calculation results Page

using model chemistry: LSDA/6-31G*

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/6-31G*

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

Geometric Data calculated at LSDA/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 ()

Jump to S1C1

Energy calculated at LSDA/6-31G*

	hartrees
Energy at 0K	-593.807322
Energy at 298.15K	-593.797596
Nuclear repulsion energy	320.232379

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3072	3015	13.53
2	A	3064	3007	33.80
3	A	3061	3004	5.51
4	A	3059	3002	27.53
5	A	3057	3000	14.21
6	A	3056	2998	12.33
7	A	3044	2987	5.51
8	A	2985	2929	20.82
9	A	2979	2923	10.89
10	A	2974	2919	17.36
11	A	2973	2917	20.14
12	A	2635	2586	16.59
13	A	1477	1449	16.55
14	A	1467	1439	12.70
15	A	1460	1433	7.98
16	A	1441	1414	0.25
17	A	1435	1408	0.05
18	A	1430	1403	0.75
19	A	1423	1396	3.90
20	A	1382	1356	17.62
21	A	1360	1335	25.57
22	A	1355	1330	18.62
23	A	1284	1260	2.26
24	A	1279	1255	7.08
25	A	1267	1243	8.08
26	A	1198	1176	18.95
27	A	1115	1094	2.90
28	A	1022	1003	0.45
29	A	1015	996	0.24
30	A	952	934	4.59
31	A	935	918	1.63
32	A	934	917	1.16
33	A	930	912	0.23
34	A	880	863	7.34
35	A	843	827	4.59
36	A	785	770	3.49
37	A	715	701	0.33
38	A	445	437	1.35
39	A	394	387	0.05
40	A	380	372	0.32
41	A	325	319	0.17
42	A	312	306	0.46
43	A	279	274	0.10
44	A	271	266	0.28
45	A	225	221	0.08
46	A	205	201	1.15
47	A	137	135	10.78
48	A	88	86	14.74

Unscaled Zero Point Vibrational Energy (zpe) 34200.9 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 33561.4 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/6-31G*

A	B	C
0.14747	0.05862	0.05828

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

Geometric Data calculated at LSDA/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.784	0.003	0.005
C2	2.005	-0.802	-0.400
H3	2.930	-0.235	-0.188
S4	-1.988	0.071	-0.012
H5	-2.786	-1.021	0.129
C6	-0.439	-0.854	-0.292
C7	0.731	1.286	-0.803
C8	0.860	0.326	1.486
H9	-0.403	-1.191	-1.344
H10	-0.428	-1.747	0.359
H11	1.640	1.890	-0.630
H12	1.742	0.955	1.701
H13	-0.141	1.907	-0.523
H14	-0.043	0.866	1.822
H15	0.660	1.075	-1.886
H16	0.946	-0.597	2.088
H17	2.060	-1.755	0.158
H18	1.992	-1.037	-1.480

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5180	2.1677	2.7732	3.7159	1.5229	1.5177	1.5171	2.1582	2.1577	2.1671	2.1673	2.1812	2.1745	2.1772	2.1731	2.1774	2.1789
C2	1.5180		1.1049	4.1064	4.8255	2.4477	2.4796	2.4783	2.6160	2.7183	2.7261	2.7508	3.4581	3.4519	2.7459	2.7115	1.1056	1.1055
H3	2.1677	1.1049		4.9308	5.7783	3.4271	2.7436	2.7208	3.6549	3.7227	2.5244	2.5283	3.7586	3.7538	3.1224	3.0408	1.7853	1.7867
S4	2.7732	4.1064	4.9308		1.3590	1.8255	3.0822	3.2277	2.4255	2.4240	4.1060	4.1989	2.6544	2.7890	3.3962	3.6692	4.4438	4.3846
H5	3.7159	4.8255	5.7783	1.3590		2.3899	4.3083	4.1165	2.8069	2.4781	5.3515	5.1844	3.9989	3.7350	4.5082	4.2359	4.9009	5.0414
C6	1.5229	2.4477	3.4271	1.8255	2.3899		2.4924	2.4979	1.1060	1.1051	3.4592	3.4641	2.7862	2.7538	2.7328	2.7652	2.6942	2.7122
C7	1.5177	2.4796	2.7436	3.0822	4.3083	2.4924		2.4855	2.7783	3.4488	1.1047	2.7204	1.1061	2.7687	1.1054	3.4571	3.4552	2.7288
C8	1.5171	2.4783	2.7208	3.2277	4.1165	2.4979	2.4855		3.4506	2.6877	2.7444	1.1047	2.7445	1.1043	3.4594	1.1058	2.7447	3.4549
H9	2.1582	2.6160	3.6549	2.4255	2.8069	1.1060	2.7783	3.4506		1.7918	3.7654	4.2987	3.2160	3.7932	2.5609	3.7351	2.9392	2.4035
H10	2.1577	2.7183	3.7227	2.4240	2.4781	1.1051	3.4488	2.6877	1.7918		4.2988	3.7158	3.7693	3.0192	3.7660	2.4892	2.4955	3.1210
H11	2.1671	2.7261	2.5244	4.1060	5.3515	3.4592	1.1047	2.7444	3.7654	4.2988		2.5134	1.7844	3.1455	1.7893	3.7490	3.7524	3.0678
H12	2.1673	2.7508	2.5283	4.1989	5.1844	3.4641	2.7204	1.1047	4.2987	3.7158	2.5134		3.0650	1.7917	3.7479	1.7870	3.1339	3.7610
H13	2.1812	3.4581	3.7586	2.6544	3.9989	2.7862	1.1061	2.7445	3.2160	3.7693	1.7844	3.0650		2.5667	1.7865	3.7769	4.3257	3.7590
H14	2.1745	3.4519	3.7538	2.7890	3.7350	2.7538	2.7687	1.1043	3.7932	3.0192	3.1455	1.7917	2.5667		3.7793	1.7865	3.7496	4.3204
H15	2.1772	2.7459	3.1224	3.3962	4.5082	2.7328	1.1054	3.4594	2.5609	3.7660	1.7893	3.7479	1.7865	3.7793		4.3203	3.7607	2.5294
H16	2.1731	2.7115	3.0408	3.6692	4.2359	2.7652	3.4571	1.1058	3.7351	2.4892	3.7490	1.7870	3.7769	1.7865	4.3203		2.5105	3.7437
H17	2.1774	1.1056	1.7853	4.4438	4.9009	2.6942	3.4552	2.7447	2.9392	2.4955	3.7524	3.1339	4.3257	3.7496	3.7607	2.5105		1.7899
H18	2.1789	1.1055	1.7867	4.3846	5.0414	2.7122	2.7288	3.4549	2.4035	3.1210	3.0678	3.7610	3.7590	4.3204	2.5294	3.7437	1.7899

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	110.474	C1	C2	H17	111.204
C1	C2	H18	111.331	C1	C6	S4	111.513
C1	C6	H9	109.332	C1	C6	H10	109.352
C1	C7	H11	110.467	C1	C7	H13	111.499
C1	C7	H15	111.222	C1	C8	H12	110.524
C1	C8	H14	111.121	C1	C8	H16	110.924
C2	C1	C6	107.204	C2	C1	C7	109.527
C2	C1	C8	109.477	H3	C2	H17	107.729
H3	C2	H18	107.862	S4	C6	H9	109.188
S4	C6	H10	109.125	H5	S4	C6	96.155
C6	C1	C7	110.110	C6	C1	C8	110.505
C7	C1	C8	109.970	H9	C6	H10	108.271
H11	C7	H13	107.630	H11	C7	H15	108.107
H12	C8	H14	108.404	H12	C8	H16	107.880
H13	C7	H15	107.765	H14	C8	H16	107.867
H17	C2	H18	108.096

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.087
2	C	-0.524
3	H	0.174
4	S	-0.117
5	H	0.117
6	C	-0.461
7	C	-0.531
8	C	-0.519
9	H	0.194
10	H	0.191
11	H	0.169
12	H	0.166
13	H	0.194
14	H	0.194
15	H	0.171
16	H	0.162
17	H	0.167
18	H	0.168

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

	x	y	z	Total
	0.984	-1.363	-0.074	1.683
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.405	3.384	-0.593
y	3.384	-45.767	-0.022
z	-0.593	-0.022	-48.662

Traceless
	x	y	z
x	-0.190	3.384	-0.593
y	3.384	2.266	-0.022
z	-0.593	-0.022	-2.076

Polar
3z²-r²	-4.153
x²-y²	-1.638
xy	3.384
xz	-0.593
yz	-0.022

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

	x	y	z
x	12.363	0.096	-0.153
y	0.096	9.907	-0.017
z	-0.153	-0.017	9.392

<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/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 ()

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