CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/6-31G*

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 ()

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-595.467836
Energy at 298.15K	-595.457981
Nuclear repulsion energy	315.264169

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3064	3014	44.79
2	A	3061	3010	6.34
3	A	3055	3005	62.91
4	A	3052	3001	46.09
5	A	3050	3000	0.23
6	A	3048	2998	6.69
7	A	3041	2991	1.89
8	A	2989	2940	23.69
9	A	2981	2932	16.19
10	A	2977	2928	30.90
11	A	2972	2923	22.50
12	A	2622	2579	23.72
13	A	1498	1473	12.29
14	A	1488	1464	8.76
15	A	1487	1462	5.49
16	A	1466	1442	0.01
17	A	1465	1440	0.04
18	A	1459	1435	0.27
19	A	1452	1428	4.32
20	A	1406	1383	7.92
21	A	1379	1356	10.27
22	A	1375	1352	7.07
23	A	1283	1262	18.07
24	A	1277	1256	1.09
25	A	1249	1229	12.12
26	A	1196	1176	17.78
27	A	1125	1107	3.45
28	A	1030	1013	0.10
29	A	1025	1009	0.85
30	A	941	926	1.45
31	A	941	925	0.00
32	A	926	911	0.33
33	A	920	905	1.43
34	A	864	850	2.22
35	A	857	843	6.60
36	A	754	741	4.52
37	A	684	673	0.34
38	A	441	434	1.58
39	A	400	393	0.00
40	A	381	375	0.18
41	A	324	318	0.10
42	A	308	303	0.43
43	A	267	263	0.03
44	A	258	254	0.04
45	A	219	216	0.10
46	A	196	192	1.70
47	A	150	148	9.45
48	A	44	43	13.85

Unscaled Zero Point Vibrational Energy (zpe) 34223.9 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 33659.2 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 PBEPBEultrafine/6-31G*

A	B	C
0.14311	0.05621	0.05582

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.798	-0.006	0.000
C2	2.020	0.939	-0.002
H3	2.958	0.356	-0.001
S4	-2.041	-0.077	0.000
H5	-2.860	1.007	0.001
C6	-0.460	0.894	-0.002
C7	0.842	-0.885	1.265
C8	0.841	-0.891	-1.261
H9	-0.448	1.542	0.893
H10	-0.448	1.538	-0.898
H11	1.771	-1.481	1.288
H12	1.770	-1.487	-1.282
H13	-0.011	-1.585	1.306
H14	-0.011	-1.590	-1.298
H15	0.812	-0.267	2.181
H16	0.811	-0.277	-2.179
H17	2.027	1.586	-0.898
H18	2.027	1.590	0.890

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5444	2.1896	2.8397	3.7962	1.5470	1.5416	1.5416	2.1782	2.1782	2.1869	2.1870	2.2026	2.2026	2.1962	2.1962	2.2023	2.2022
C2	1.5444		1.1043	4.1858	4.8808	2.4802	2.5145	2.5146	2.6937	2.6932	2.7539	2.7541	3.4932	3.4932	2.7710	2.7711	1.1048	1.1048
H3	2.1896	1.1043		5.0171	5.8545	3.4598	2.7607	2.7609	3.7156	3.7152	2.5386	2.5388	3.7795	3.7796	3.1227	3.1229	1.7844	1.7844
S4	2.8397	4.1858	5.0171		1.3593	1.8555	3.2500	3.2492	2.4399	2.4400	4.2615	4.2609	2.8456	2.8447	3.5959	3.5946	4.4853	4.4856
H5	3.7962	4.8808	5.8545	1.3593		2.4032	4.3459	4.3469	2.6269	2.6286	5.4131	5.4139	4.0670	4.0681	4.4571	4.4587	5.0028	5.0021
C6	1.5470	2.4802	3.4598	1.8555	2.4032		2.5431	2.5430	1.1040	1.1040	3.5050	3.5050	2.8383	2.8383	2.7804	2.7802	2.7324	2.7323
C7	1.5416	2.5145	2.7607	3.2500	4.3459	2.5431		2.5266	2.7736	3.4956	1.1043	2.7771	1.1033	2.7922	1.1047	3.4980	3.4917	2.7701
C8	1.5416	2.5146	2.7609	3.2492	4.3469	2.5430	2.5266		3.4956	2.7740	2.7771	1.1043	2.7923	1.1033	3.4980	1.1047	2.7704	3.4917
H9	2.1782	2.6937	3.7156	2.4399	2.6269	1.1040	2.7736	3.4956		1.7911	3.7709	4.3386	3.1834	3.8470	2.5534	3.7855	3.0551	2.4759
H10	2.1782	2.6932	3.7152	2.4400	2.6286	1.1040	3.4956	2.7740	1.7911		4.3386	3.7712	3.8473	3.1841	3.7854	2.5538	2.4755	3.0544
H11	2.1869	2.7539	2.5386	4.2615	5.4131	3.5050	1.1043	2.7771	3.7709	4.3386		2.5696	1.7850	3.1428	1.7861	3.7939	3.7751	3.1076
H12	2.1870	2.7541	2.5388	4.2609	5.4139	3.5050	2.7771	1.1043	4.3386	3.7712	2.5696		3.1429	1.7850	3.7939	1.7861	3.1079	3.7753
H13	2.2026	3.4932	3.7795	2.8456	4.0670	2.8383	1.1033	2.7923	3.1834	3.8473	1.7850	3.1429		2.6040	1.7826	3.8119	4.3659	3.7952
H14	2.2026	3.4932	3.7796	2.8447	4.0681	2.8383	2.7922	1.1033	3.8470	3.1841	3.1428	1.7850	2.6040		3.8119	1.7826	3.7955	4.3658
H15	2.1962	2.7710	3.1227	3.5959	4.4571	2.7804	1.1047	3.4980	2.5534	3.7854	1.7861	3.7939	1.7826	3.8119		4.3599	3.7929	2.5673
H16	2.1962	2.7711	3.1229	3.5946	4.4587	2.7802	3.4980	1.1047	3.7855	2.5538	3.7939	1.7861	3.8119	1.7826	4.3599		2.5677	3.7931
H17	2.2023	1.1048	1.7844	4.4853	5.0028	2.7324	3.4917	2.7704	3.0551	2.4755	3.7751	3.1079	4.3659	3.7955	3.7929	2.5677		1.7878
H18	2.2022	1.1048	1.7844	4.4856	5.0021	2.7323	2.7701	3.4917	2.4759	3.0544	3.1076	3.7753	3.7952	4.3658	2.5673	3.7931	1.7878

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	110.412	C1	C2	H17	111.386
C1	C2	H18	111.379	C1	C6	S4	112.838
C1	C6	H9	109.364	C1	C6	H10	109.365
C1	C7	H11	110.394	C1	C7	H13	111.706
C1	C7	H15	111.104	C1	C8	H12	110.399
C1	C8	H14	111.703	C1	C8	H16	111.104
C2	C1	C6	106.704	C2	C1	C7	109.140
C2	C1	C8	109.146	H3	C2	H17	107.747
H3	C2	H18	107.746	S4	C6	H9	108.377
S4	C6	H10	108.380	H5	S4	C6	95.513
C6	C1	C7	110.850	C6	C1	C8	110.845
C7	C1	C8	110.071	H9	C6	H10	108.419
H11	C7	H13	107.912	H11	C7	H15	107.903
H12	C8	H14	107.907	H12	C8	H16	107.906
H13	C7	H15	107.669	H14	C8	H16	107.669
H17	C2	H18	108.014

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.059
2	C	-0.475
3	H	0.160
4	S	-0.105
5	H	0.103
6	C	-0.430
7	C	-0.475
8	C	-0.475
9	H	0.180
10	H	0.180
11	H	0.153
12	H	0.153
13	H	0.177
14	H	0.177
15	H	0.153
16	H	0.153
17	H	0.154
18	H	0.154

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

	x	y	z	Total
	1.054	1.354	-0.001	1.716
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.431	-3.267	-0.003
y	-3.267	-45.810	-0.000
z	-0.003	-0.000	-48.710

Traceless
	x	y	z
x	-0.171	-3.267	-0.003
y	-3.267	2.260	-0.000
z	-0.003	-0.000	-2.089

Polar
3z²-r²	-4.179
x²-y²	-1.620
xy	-3.267
xz	-0.003
yz	-0.000

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

	x	y	z
x	12.417	0.022	-0.001
y	0.022	9.878	0.000
z	-0.001	0.000	9.335

<r²> (average value of r²) Å²

<r²>	246.111
(<r²>)^1/2	15.688

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 ()

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