CCCBDB calculation results Page

using model chemistry: LSDA/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 LSDA/3-21G*

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

Geometric Data calculated at LSDA/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 ()

Jump to S1C1

Energy calculated at LSDA/3-21G*

	hartrees
Energy at 0K	-590.918608
Energy at 298.15K	-590.909129
Nuclear repulsion energy	320.183261

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3064	3009	16.14
2	A	3059	3004	20.05
3	A	3055	3000	12.41
4	A	3053	2998	17.59
5	A	3050	2995	8.44
6	A	3043	2989	2.57
7	A	3042	2988	13.35
8	A	2981	2927	17.38
9	A	2971	2917	10.88
10	A	2965	2912	11.11
11	A	2963	2909	13.61
12	A	2626	2579	10.24
13	A	1513	1486	23.87
14	A	1502	1474	19.23
15	A	1495	1468	11.33
16	A	1478	1452	1.01
17	A	1473	1446	0.21
18	A	1466	1439	1.26
19	A	1450	1424	5.03
20	A	1405	1379	22.51
21	A	1378	1353	41.29
22	A	1374	1349	34.28
23	A	1306	1282	1.75
24	A	1292	1269	2.44
25	A	1271	1249	15.69
26	A	1217	1195	17.20
27	A	1140	1120	4.28
28	A	1046	1027	1.06
29	A	1037	1018	0.33
30	A	966	949	2.50
31	A	961	943	2.77
32	A	952	935	2.33
33	A	948	931	1.33
34	A	894	878	10.10
35	A	842	826	5.52
36	A	777	763	4.36
37	A	721	708	0.28
38	A	456	448	0.91
39	A	397	390	0.29
40	A	389	382	0.22
41	A	340	334	0.15
42	A	317	311	0.56
43	A	291	286	0.31
44	A	279	274	0.40
45	A	235	231	0.02
46	A	215	211	0.78
47	A	134	131	2.68
48	A	86	84	21.88

Unscaled Zero Point Vibrational Energy (zpe) 34456.8 cm^-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 33836.6 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/3-21G*

A	B	C
0.14714	0.05874	0.05848

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

Geometric Data calculated at LSDA/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.786	0.001	0.009
C2	2.028	-0.654	-0.582
H3	2.936	-0.137	-0.218
S4	-1.982	0.070	-0.014
H5	-2.732	-1.058	0.067
C6	-0.433	-0.758	-0.519
C7	0.714	1.457	-0.436
C8	0.834	-0.080	1.528
H9	-0.381	-0.802	-1.623
H10	-0.415	-1.788	-0.117
H11	1.600	2.009	-0.071
H12	1.695	0.498	1.912
H13	-0.191	1.945	-0.025
H14	-0.100	0.326	1.959
H15	0.681	1.525	-1.540
H16	0.943	-1.133	1.851
H17	2.087	-1.717	-0.282
H18	2.010	-0.596	-1.687

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5241	2.1660	2.7686	3.6748	1.5300	1.5236	1.5218	2.1609	2.1586	2.1676	2.1665	2.1762	2.1663	2.1747	2.1691	2.1752	2.1750
C2	1.5241		1.1057	4.1145	4.8217	2.4646	2.4911	2.4917	2.6283	2.7337	2.7453	2.7676	3.4637	3.4565	2.7349	2.7072	1.1064	1.1064
H3	2.1660	1.1057		4.9259	5.7493	3.4385	2.7430	2.7328	3.6622	3.7366	2.5322	2.5458	3.7622	3.7640	3.0969	3.0403	1.7948	1.7958
S4	2.7686	4.1145	4.9259		1.3578	1.8272	3.0607	3.2133	2.4322	2.4324	4.0729	4.1719	2.5924	2.7381	3.3965	3.6711	4.4521	4.3791
H5	3.6748	4.8217	5.7493	1.3578		2.3915	4.2960	3.9760	2.9074	2.4361	5.3097	5.0420	3.9352	3.5250	4.5724	4.0860	4.8765	5.0772
C6	1.5300	2.4646	3.4385	1.8272	2.3915		2.4955	2.5005	1.1067	1.1058	3.4623	3.4657	2.7585	2.7246	2.7378	2.7658	2.7069	2.7128
C7	1.5236	2.4911	2.7430	3.0607	4.2960	2.4955		2.4963	2.7767	3.4503	1.1056	2.7192	1.1080	2.7706	1.1062	3.4624	3.4619	2.7312
C8	1.5218	2.4917	2.7328	3.2133	3.9760	2.5005	2.4963		3.4531	2.6796	2.7397	1.1054	2.7501	1.1056	3.4650	1.1067	2.7436	3.4617
H9	2.1609	2.6283	3.6622	2.4322	2.9074	1.1067	2.7767	3.4531		1.8008	3.7724	4.3002	3.1841	3.7659	2.5592	3.7324	2.9537	2.4000
H10	2.1586	2.7337	3.7366	2.4324	2.4361	1.1058	3.4503	2.6796	1.8008		4.2984	3.7133	3.7409	2.9790	3.7685	2.4789	2.5085	3.1252
H11	2.1676	2.7453	2.5322	4.0729	5.3097	3.4623	1.1056	2.7397	3.7724	4.2984		2.4952	1.7931	3.1372	1.7982	3.7411	3.7639	3.0927
H12	2.1665	2.7676	2.5458	4.1719	5.0420	3.4657	2.7192	1.1054	4.3002	3.7133	2.4952		3.0667	1.8031	3.7409	1.7962	3.1424	3.7747
H13	2.1762	3.4637	3.7622	2.5924	3.9352	2.7585	1.1080	2.7501	3.1841	3.7409	1.7931	3.0667		2.5624	1.7980	3.7789	4.3213	3.7508
H14	2.1663	3.4565	3.7640	2.7381	3.5250	2.7246	2.7706	1.1056	3.7659	2.9790	3.1372	1.8031	2.5624		3.7797	1.7962	3.7389	4.3120
H15	2.1747	2.7349	3.0969	3.3965	4.5724	2.7378	1.1062	3.4650	2.5592	3.7685	1.7982	3.7409	1.7980	3.7797		4.3160	3.7510	2.5072
H16	2.1691	2.7072	3.0403	3.6711	4.0860	2.7658	3.4624	1.1067	3.7324	2.4789	3.7411	1.7962	3.7789	1.7962	4.3160		2.4903	3.7342
H17	2.1752	1.1064	1.7948	4.4521	4.8765	2.7069	3.4619	2.7436	2.9537	2.5085	3.7639	3.1424	4.3213	3.7389	3.7510	2.4903		1.7991
H18	2.1750	1.1064	1.7958	4.3791	5.0772	2.7128	2.7312	3.4617	2.4000	3.1252	3.0927	3.7747	3.7508	4.3120	2.5072	3.7342	1.7991

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	109.878	C1	C2	H17	110.564
C1	C2	H18	110.547	C1	C6	S4	110.802
C1	C6	H9	109.023	C1	C6	H10	108.900
C1	C7	H11	110.051	C1	C7	H13	110.577
C1	C7	H15	110.575	C1	C8	H12	110.099
C1	C8	H14	110.064	C1	C8	H16	110.218
C2	C1	C6	107.604	C2	C1	C7	109.648
C2	C1	C8	109.781	H3	C2	H17	108.455
H3	C2	H18	108.545	S4	C6	H9	109.531
S4	C6	H10	109.592	H5	S4	C6	96.212
C6	C1	C7	109.621	C6	C1	C8	110.038
C7	C1	C8	110.109	H9	C6	H10	108.963
H11	C7	H13	108.200	H11	C7	H15	108.782
H12	C8	H14	109.278	H12	C8	H16	108.583
H13	C7	H15	108.593	H14	C8	H16	108.562
H17	C2	H18	108.795

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.185
2	C	-0.563
3	H	0.213
4	S	-0.107
5	H	0.149
6	C	-0.529
7	C	-0.578
8	C	-0.568
9	H	0.236
10	H	0.234
11	H	0.210
12	H	0.205
13	H	0.232
14	H	0.234
15	H	0.209
16	H	0.199
17	H	0.205
18	H	0.206

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

	x	y	z	Total
	1.008	-1.318	-0.239	1.676
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.694	3.427	-0.470
y	3.427	-45.772	0.294
z	-0.470	0.294	-48.512

Traceless
	x	y	z
x	-0.552	3.427	-0.470
y	3.427	2.331	0.294
z	-0.470	0.294	-1.778

Polar
3z²-r²	-3.556
x²-y²	-1.922
xy	3.427
xz	-0.470
yz	0.294

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

	x	y	z
x	11.621	0.214	-0.233
y	0.214	9.318	0.025
z	-0.233	0.025	8.685

<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/3-21G*

States and conformations

Conformer 1 (C1)

Conformer 2 ()

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