CCCBDB calculation results Page

using model chemistry: PBEPBE/cc-pVDZ

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/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 ()

Jump to S1C1

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-595.495171
Energy at 298.15K	-595.485309
Nuclear repulsion energy	315.079173

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3056	3038	39.41
2	A	3052	3035	6.15
3	A	3049	3031	52.29
4	A	3046	3029	38.44
5	A	3045	3027	0.37
6	A	3043	3025	7.87
7	A	3032	3014	5.56
8	A	2975	2958	22.26
9	A	2968	2951	16.66
10	A	2964	2947	30.83
11	A	2960	2943	22.61
12	A	2615	2600	7.22
13	A	1440	1432	10.02
14	A	1429	1421	9.54
15	A	1426	1418	4.54
16	A	1404	1396	0.16
17	A	1403	1395	0.03
18	A	1396	1388	0.27
19	A	1396	1387	2.44
20	A	1358	1350	7.42
21	A	1334	1326	8.50
22	A	1329	1321	6.76
23	A	1250	1243	1.09
24	A	1243	1236	8.02
25	A	1225	1218	11.49
26	A	1168	1161	19.16
27	A	1095	1089	2.87
28	A	1005	1000	0.05
29	A	999	993	0.69
30	A	927	922	1.79
31	A	918	912	0.11
32	A	913	908	0.42
33	A	911	905	0.76
34	A	848	843	3.61
35	A	845	840	4.09
36	A	752	748	4.30
37	A	683	679	0.23
38	A	439	437	1.44
39	A	401	399	0.00
40	A	380	378	0.14
41	A	325	323	0.06
42	A	306	305	0.30
43	A	264	263	0.04
44	A	255	254	0.09
45	A	208	207	0.07
46	A	192	191	1.44
47	A	147	147	6.92
48	A	51	51	9.87

Unscaled Zero Point Vibrational Energy (zpe) 33735.7 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 33540.1 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/cc-pVDZ

A	B	C
0.14308	0.05624	0.05586

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.800	-0.005	0.001
C2	2.024	0.933	-0.050
H3	2.965	0.346	-0.022
S4	-2.039	-0.077	-0.001
H5	-2.860	1.015	0.012
C6	-0.457	0.896	-0.034
C7	0.844	-0.828	1.302
C8	0.829	-0.946	-1.220
H9	-0.449	1.577	0.842
H10	-0.446	1.513	-0.957
H11	1.765	-1.446	1.340
H12	1.757	-1.554	-1.220
H13	-0.027	-1.508	1.386
H14	-0.033	-1.642	-1.222
H15	0.841	-0.168	2.195
H16	0.799	-0.372	-2.169
H17	2.031	1.539	-0.979
H18	2.035	1.630	0.813

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5432	2.1939	2.8392	3.7991	1.5470	1.5408	1.5411	2.1839	2.1846	2.1915	2.1920	2.2048	2.2064	2.2002	2.2006	2.2053	2.2045
C2	1.5432		1.1094	4.1865	4.8849	2.4816	2.5143	2.5147	2.7066	2.6947	2.7676	2.7608	3.4967	3.4979	2.7656	2.7736	1.1098	1.1098
H3	2.1939	1.1094		5.0217	5.8634	3.4664	2.7624	2.7684	3.7306	3.7247	2.5512	2.5499	3.7914	3.7923	3.1126	3.1333	1.7925	1.7922
S4	2.8392	4.1865	5.0217		1.3664	1.8570	3.2519	3.2353	2.4438	2.4442	4.2592	4.2517	2.8314	2.8221	3.6224	3.5833	4.4871	4.4911
H5	3.7991	4.8849	5.8634	1.3664		2.4059	4.3343	4.3557	2.6110	2.6475	5.4048	5.4253	4.0346	4.0712	4.4568	4.4794	5.0180	4.9979
C6	1.5470	2.4816	3.4664	1.8570	2.4059		2.5405	2.5404	1.1094	1.1096	3.5090	3.5089	2.8250	2.8345	2.7902	2.7827	2.7387	2.7327
C7	1.5408	2.5143	2.7624	3.2519	4.3343	2.5405		2.5250	2.7694	3.4998	1.1094	2.7786	1.1085	2.7936	1.1098	3.5018	3.4959	2.7748
C8	1.5411	2.5147	2.7684	3.2353	4.3557	2.5404	2.5250		3.4997	2.7821	2.7710	1.1094	2.8002	1.1087	3.5018	1.1099	2.7710	3.4958
H9	2.1839	2.7066	3.7306	2.4438	2.6110	1.1094	2.7694	3.4997		1.7996	3.7801	4.3496	3.1607	3.8464	2.5572	3.7973	3.0772	2.4845
H10	2.1846	2.6947	3.7247	2.4442	2.6475	1.1096	3.4998	2.7821	1.7996		4.3497	3.7853	3.8453	3.1928	3.7963	2.5634	2.4781	3.0502
H11	2.1915	2.7676	2.5512	4.2592	5.4048	3.5090	1.1094	2.7710	3.7801	4.3497		2.5619	1.7939	3.1359	1.7937	3.7951	3.7902	3.1327
H12	2.1920	2.7608	2.5499	4.2517	5.4253	3.5089	2.7786	1.1094	4.3496	3.7853	2.5619		3.1586	1.7926	3.7968	1.7940	3.1148	3.7877
H13	2.2048	3.4967	3.7914	2.8314	4.0346	2.8250	1.1085	2.8002	3.1607	3.8453	1.7939	3.1586		2.6113	1.7898	3.8228	4.3726	3.7982
H14	2.2064	3.4979	3.7923	2.8221	4.0712	2.8345	2.7936	1.1087	3.8464	3.1928	3.1359	1.7926	2.6113		3.8222	1.7901	3.8006	4.3733
H15	2.2002	2.7656	3.1126	3.6224	4.4568	2.7902	1.1098	3.5018	2.5572	3.7963	1.7937	3.7968	1.7898	3.8222		4.3686	3.7954	2.5622
H16	2.2006	2.7736	3.1333	3.5833	4.4794	2.7827	3.5018	1.1099	3.7973	2.5634	3.7951	1.7940	3.8228	1.7901	4.3686		2.5665	3.7986
H17	2.2053	1.1098	1.7925	4.4871	5.0180	2.7387	3.4959	2.7710	3.0772	2.4781	3.7902	3.1148	4.3726	3.8006	3.7954	2.5665		1.7949
H18	2.2045	1.1098	1.7922	4.4911	4.9979	2.7327	2.7748	3.4958	2.4845	3.0502	3.1327	3.7877	3.7982	4.3733	2.5622	3.7986	1.7949

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	110.533	C1	C2	H17	111.412
C1	C2	H18	111.347	C1	C6	S4	112.723
C1	C6	H9	109.489	C1	C6	H10	109.539
C1	C7	H11	110.511	C1	C7	H13	111.621
C1	C7	H15	111.174	C1	C8	H12	110.521
C1	C8	H14	111.702	C1	C8	H16	111.174
C2	C1	C6	106.846	C2	C1	C7	109.234
C2	C1	C8	109.240	H3	C2	H17	107.740
H3	C2	H18	107.717	S4	C6	H9	108.289
S4	C6	H10	108.314	H5	S4	C6	95.352
C6	C1	C7	110.720	C6	C1	C8	110.698
C7	C1	C8	110.031	H9	C6	H10	108.385
H11	C7	H13	107.961	H11	C7	H15	107.847
H12	C8	H14	107.830	H12	C8	H16	107.869
H13	C7	H15	107.570	H14	C8	H16	107.582
H17	C2	H18	107.931

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.342
2	C	0.028
3	H	0.026
4	S	-0.117
5	H	0.086
6	C	-0.058
7	C	0.035
8	C	0.033
9	H	0.051
10	H	0.051
11	H	0.023
12	H	0.024
13	H	0.036
14	H	0.036
15	H	0.022
16	H	0.023
17	H	0.022
18	H	0.022

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

	x	y	z	Total
	0.871	1.182	-0.013	1.468
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.484	-2.920	-0.054
y	-2.920	-46.242	0.003
z	-0.054	0.003	-48.907

Traceless
	x	y	z
x	0.090	-2.920	-0.054
y	-2.920	1.954	0.003
z	-0.054	0.003	-2.044

Polar
3z²-r²	-4.088
x²-y²	-1.242
xy	-2.920
xz	-0.054
yz	0.003

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

	x	y	z
x	13.167	-0.033	-0.025
y	-0.033	10.657	-0.006
z	-0.025	-0.006	9.797

<r²> (average value of r²) Å²

<r²>	246.260
(<r²>)^1/2	15.693

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 ()

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