CCCBDB calculation results Page

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 ()

Jump to S1C1

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

	hartrees
Energy at 0K	-595.493047
Energy at 298.15K	-595.483220
Nuclear repulsion energy	315.155900

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 PBEPBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3060	3025	34.44
2	A	3055	3020	16.07
3	A	3050	3016	63.87
4	A	3048	3013	46.87
5	A	3046	3011	3.77
6	A	3044	3009	2.76
7	A	3041	3006	0.17
8	A	2985	2951	25.16
9	A	2974	2940	16.85
10	A	2969	2935	39.83
11	A	2965	2931	30.62
12	A	2634	2604	10.79
13	A	1473	1456	17.34
14	A	1463	1447	11.07
15	A	1460	1444	8.76
16	A	1440	1424	0.03
17	A	1439	1423	0.04
18	A	1432	1416	0.23
19	A	1427	1411	3.64
20	A	1384	1368	11.53
21	A	1356	1341	13.91
22	A	1350	1335	10.84
23	A	1267	1253	14.92
24	A	1261	1247	0.71
25	A	1235	1221	10.56
26	A	1182	1169	16.98
27	A	1111	1098	2.97
28	A	1017	1006	0.19
29	A	1012	1001	1.11
30	A	933	922	1.30
31	A	930	919	0.03
32	A	916	906	0.16
33	A	913	903	0.97
34	A	856	846	3.48
35	A	847	837	5.22
36	A	750	742	4.67
37	A	680	673	0.24
38	A	443	438	1.76
39	A	401	397	0.02
40	A	383	379	0.31
41	A	324	320	0.09
42	A	308	305	0.34
43	A	269	266	0.02
44	A	261	258	0.11
45	A	218	216	0.06
46	A	193	191	1.64
47	A	145	144	8.81
48	A	57	56	13.36

Unscaled Zero Point Vibrational Energy (zpe) 34003.6 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 33616.0 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 PBEPBE/6-31+G**

A	B	C
0.14299	0.05614	0.05576

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.799	-0.006	0.002
C2	2.021	0.932	-0.120
H3	2.958	0.352	-0.058
S4	-2.042	-0.077	-0.003
H5	-2.858	1.007	0.035
C6	-0.460	0.891	-0.085
C7	0.858	-0.740	1.357
C8	0.826	-1.026	-1.155
H9	-0.452	1.613	0.749
H10	-0.445	1.451	-1.035
H11	1.780	-1.342	1.427
H12	1.760	-1.613	-1.128
H13	-0.002	-1.417	1.491
H14	-0.018	-1.733	-1.098
H15	0.855	-0.024	2.197
H16	0.772	-0.519	-2.135
H17	2.022	1.470	-1.084
H18	2.035	1.681	0.691

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5452	2.1897	2.8419	3.7947	1.5479	1.5424	1.5430	2.1774	2.1785	2.1867	2.1873	2.2025	2.2053	2.1959	2.1972	2.2027	2.2014
C2	1.5452		1.1036	4.1884	4.8826	2.4822	2.5159	2.5166	2.7082	2.6817	2.7608	2.7496	3.4935	3.4956	2.7642	2.7790	1.1041	1.1041
H3	2.1897	1.1036		5.0191	5.8540	3.4609	2.7577	2.7661	3.7240	3.7079	2.5421	2.5384	3.7802	3.7804	3.1059	3.1389	1.7834	1.7831
S4	2.8419	4.1884	5.0191		1.3569	1.8561	3.2707	3.2333	2.4391	2.4397	4.2727	4.2523	2.8616	2.8356	3.6381	3.5578	4.4809	4.4935
H5	3.7947	4.8826	5.8540	1.3569		2.4038	4.3136	4.3726	2.5823	2.6770	5.3824	5.4352	4.0188	4.1058	4.4188	4.4955	5.0282	4.9826
C6	1.5479	2.4822	3.4609	1.8561	2.4038		2.5448	2.5440	1.1031	1.1033	3.5060	3.5050	2.8317	2.8473	2.7883	2.7755	2.7376	2.7298
C7	1.5424	2.5159	2.7577	3.2707	4.3136	2.5448		2.5285	2.7609	3.4961	1.1036	2.7838	1.1023	2.7893	1.1042	3.4993	3.4924	2.7732
C8	1.5430	2.5166	2.7661	3.2333	4.3726	2.5440	2.5285		3.4957	2.7868	2.7716	1.1036	2.8004	1.1029	3.4990	1.1041	2.7687	3.4924
H9	2.1774	2.7082	3.7240	2.4391	2.5823	1.1031	2.7609	3.4957		1.7912	3.7648	4.3382	3.1516	3.8466	2.5466	3.7884	3.0817	2.4880
H10	2.1785	2.6817	3.7079	2.4397	2.6770	1.1033	3.4961	2.7868	1.7912		4.3382	3.7764	3.8477	3.2139	3.7835	2.5631	2.4677	3.0302
H11	2.1867	2.7608	2.5421	4.2727	5.3824	3.5060	1.1036	2.7716	3.7648	4.3382		2.5700	1.7849	3.1251	1.7847	3.7924	3.7779	3.1218
H12	2.1873	2.7496	2.5384	4.2523	5.4352	3.5050	2.7838	1.1036	4.3382	3.7764	2.5700		3.1628	1.7824	3.7947	1.7852	3.0946	3.7729
H13	2.2025	3.4935	3.7802	2.8616	4.0188	2.8317	1.1023	2.8004	3.1516	3.8477	1.7849	3.1628		2.6086	1.7813	3.8145	4.3658	3.7927
H14	2.2053	3.4956	3.7804	2.8356	4.1058	2.8473	2.7893	1.1029	3.8466	3.2139	3.1251	1.7824	2.6086		3.8135	1.7816	3.7980	4.3673
H15	2.1959	2.7642	3.1059	3.6381	4.4188	2.7883	1.1042	3.4990	2.5466	3.7835	1.7847	3.7947	1.7813	3.8135		4.3604	3.7890	2.5624
H16	2.1972	2.7790	3.1389	3.5578	4.4955	2.7755	3.4993	1.1041	3.7884	2.5631	3.7924	1.7852	3.8145	1.7816	4.3604		2.5732	3.7967
H17	2.2027	1.1041	1.7834	4.4809	5.0282	2.7376	3.4924	2.7687	3.0817	2.4677	3.7779	3.0946	4.3658	3.7980	3.7890	2.5732		1.7872
H18	2.2014	1.1041	1.7831	4.4935	4.9826	2.7298	2.7732	3.4924	2.4880	3.0302	3.1218	3.7729	3.7927	4.3673	2.5624	3.7967	1.7872

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	110.404	C1	C2	H17	111.409
C1	C2	H18	111.303	C1	C6	S4	112.890
C1	C6	H9	109.288	C1	C6	H10	109.361
C1	C7	H11	110.365	C1	C7	H13	111.693
C1	C7	H15	111.057	C1	C8	H12	110.370
C1	C8	H14	111.839	C1	C8	H16	111.126
C2	C1	C6	106.737	C2	C1	C7	109.142
C2	C1	C8	109.154	H3	C2	H17	107.768
H3	C2	H18	107.739	S4	C6	H9	108.317
S4	C6	H10	108.350	H5	S4	C6	95.604
C6	C1	C7	110.871	C6	C1	C8	110.786
C7	C1	C8	110.067	H9	C6	H10	108.540
H11	C7	H13	108.032	H11	C7	H15	107.873
H12	C8	H14	107.760	H12	C8	H16	107.925
H13	C7	H15	107.671	H14	C8	H16	107.661
H17	C2	H18	108.066

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.252
2	C	-0.570
3	H	0.175
4	S	-0.057
5	H	0.079
6	C	-0.538
7	C	-0.564
8	C	-0.560
9	H	0.201
10	H	0.202
11	H	0.168
12	H	0.169
13	H	0.185
14	H	0.181
15	H	0.167
16	H	0.170
17	H	0.170
18	H	0.170

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

	x	y	z	Total
	1.041	1.315	-0.025	1.677
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.808	-3.219	-0.170
y	-3.219	-47.052	0.007
z	-0.170	0.007	-50.050

Traceless
	x	y	z
x	-0.257	-3.219	-0.170
y	-3.219	2.377	0.007
z	-0.170	0.007	-2.120

Polar
3z²-r²	-4.241
x²-y²	-1.756
xy	-3.219
xz	-0.170
yz	0.007

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

	x	y	z
x	14.234	0.193	-0.034
y	0.193	11.470	0.008
z	-0.034	0.008	11.553

<r²> (average value of r²) Å²

<r²>	247.144
(<r²>)^1/2	15.721

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

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

States and conformations

Conformer 1 (C1)

Conformer 2 ()

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