CCCBDB calculation results Page

using model chemistry: PBEPBE/6-311G**

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/6-311G**

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 ()

Jump to S1C1

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-595.555788
Energy at 298.15K	-595.546217
Nuclear repulsion energy	314.934308

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3046	3019	24.96
2	A	3039	3011	23.63
3	A	3035	3007	41.01
4	A	3035	3007	53.56
5	A	3030	3003	4.96
6	A	3029	3001	11.20
7	A	3027	3000	6.59
8	A	2983	2956	19.60
9	A	2964	2937	11.21
10	A	2959	2932	37.83
11	A	2956	2929	26.98
12	A	2614	2590	4.44
13	A	1472	1459	16.67
14	A	1459	1446	8.34
15	A	1456	1443	8.74
16	A	1441	1428	0.65
17	A	1436	1423	0.48
18	A	1429	1416	0.06
19	A	1409	1396	1.59
20	A	1373	1361	10.21
21	A	1346	1333	14.97
22	A	1344	1332	11.59
23	A	1270	1258	2.09
24	A	1263	1252	7.00
25	A	1227	1216	7.34
26	A	1178	1167	8.61
27	A	1145	1134	11.24
28	A	1026	1016	2.38
29	A	1007	998	0.23
30	A	929	921	0.19
31	A	924	916	1.75
32	A	915	907	0.75
33	A	914	906	3.53
34	A	885	877	11.70
35	A	767	760	2.98
36	A	738	732	1.52
37	A	677	671	7.10
38	A	454	450	0.20
39	A	398	394	0.33
40	A	381	378	0.26
41	A	320	317	0.34
42	A	311	308	0.12
43	A	277	275	1.41
44	A	269	267	0.15
45	A	236	234	3.61
46	A	214	212	6.58
47	A	194	192	8.58
48	A	109	108	1.25

Unscaled Zero Point Vibrational Energy (zpe) 33953.4 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 33644.4 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 PBEPBE/6-311G**

A	B	C
0.14275	0.05535	0.05516

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.806	0.006	0.013
C2	-2.017	-0.427	-0.839
H3	-2.960	-0.150	-0.341
S4	2.096	-0.078	0.013
H5	2.122	1.249	-0.273
C6	0.460	-0.442	-0.756
C7	-0.873	-0.678	1.389
C8	-0.828	1.535	0.185
H9	0.459	-1.539	-0.860
H10	0.459	-0.022	-1.774
H11	-1.778	-0.364	1.934
H12	-1.769	1.855	0.659
H13	0.005	-0.422	2.000
H14	-0.000	1.878	0.825
H15	-0.906	-1.776	1.283
H16	-0.750	2.049	-0.788
H17	-2.005	0.056	-1.830
H18	-2.028	-1.519	-0.994

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5429	2.1882	2.9041	3.1937	1.5478	1.5382	1.5385	2.1795	2.1900	2.1842	2.1826	2.1885	2.1938	2.1906	2.1948	2.1987	2.1976
C2	1.5429		1.1017	4.2158	4.5014	2.4787	2.5169	2.5127	2.7147	2.6783	2.7840	2.7418	3.4857	3.4860	2.7491	2.7822	1.1025	1.1023
H3	2.1882	1.1017		5.0696	5.2713	3.4574	2.7614	2.7680	3.7269	3.7099	2.5728	2.5380	3.7876	3.7727	3.0821	3.1496	1.7808	1.7802
S4	2.9041	4.2158	5.0696		1.3583	1.8449	3.3274	3.3444	2.3615	2.4245	4.3334	4.3701	2.9048	2.9801	3.6756	3.6427	4.4986	4.4829
H5	3.1937	4.5014	5.2713	1.3583		2.4198	3.9302	2.9985	3.2988	2.5754	4.7621	4.0463	3.5266	2.4702	4.5540	3.0249	4.5689	5.0394
C6	1.5478	2.4787	3.4574	1.8449	2.4198		2.5366	2.5402	1.1018	1.1010	3.4998	3.4999	2.7935	2.8449	2.7938	2.7693	2.7342	2.7207
C7	1.5382	2.5169	2.7614	3.3274	3.9302	2.5366		2.5200	2.7515	3.4943	1.1016	2.7846	1.1005	2.7597	1.1026	3.4916	3.4898	2.7773
C8	1.5385	2.5127	2.7680	3.3444	2.9985	2.5402	2.5200		3.4924	2.8141	2.7510	1.1015	2.7958	1.1011	3.4889	1.1030	2.7623	3.4860
H9	2.1795	2.7147	3.7269	2.3615	3.2988	1.1018	2.7515	3.4924		1.7712	3.7665	4.3351	3.1033	3.8371	2.5521	3.7867	3.0917	2.4903
H10	2.1900	2.6783	3.7099	2.4245	2.5754	1.1010	3.4943	2.8141	1.7712		4.3440	3.7963	3.8221	3.2519	3.7800	2.5930	2.4663	3.0056
H11	2.1842	2.7840	2.5728	4.3334	4.7621	3.4998	1.1016	2.7510	3.7665	4.3440		2.5596	1.7848	3.0689	1.7814	3.7799	3.7938	3.1567
H12	2.1826	2.7418	2.5380	4.3701	4.0463	3.4999	2.7846	1.1015	4.3351	3.7963	2.5596		3.1827	1.7767	3.7838	1.7806	3.0802	3.7661
H13	2.1885	3.4857	3.7876	2.9048	3.5266	2.7935	1.1005	2.7958	3.1033	3.8221	1.7848	3.1827		2.5826	1.7822	3.8007	4.3514	3.7809
H14	2.1938	3.4860	3.7727	2.9801	2.4702	2.8449	2.7597	1.1011	3.8371	3.2519	3.0689	1.7767	2.5826		3.7921	1.7866	3.7926	4.3536
H15	2.1906	2.7491	3.0821	3.6756	4.5540	2.7938	1.1026	3.4889	2.5521	3.7800	1.7814	3.7838	1.7822	3.7921		4.3521	3.7756	2.5512
H16	2.1948	2.7822	3.1496	3.6427	3.0249	2.7693	3.4916	1.1030	3.7867	2.5930	3.7799	1.7806	3.8007	1.7866	4.3521		2.5750	3.7950
H17	2.1987	1.1025	1.7808	4.4986	4.5689	2.7342	3.4898	2.7623	3.0917	2.4663	3.7938	3.0802	4.3514	3.7926	3.7756	2.5750		1.7834
H18	2.1976	1.1023	1.7802	4.4829	5.0394	2.7207	2.7773	3.4860	2.4903	3.0056	3.1567	3.7661	3.7809	4.3536	2.5512	3.7950	1.7834

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	110.567	C1	C2	H17	111.350
C1	C2	H18	111.269	C1	C6	S4	117.469
C1	C6	H9	109.538	C1	C6	H10	110.406
C1	C7	H11	110.579	C1	C7	H13	110.984
C1	C7	H15	111.030	C1	C8	H12	110.438
C1	C8	H14	111.345	C1	C8	H16	111.306
C2	C1	C6	106.637	C2	C1	C7	109.551
C2	C1	C8	109.262	H3	C2	H17	107.788
H3	C2	H18	107.745	S4	C6	H9	103.644
S4	C6	H10	108.107	H5	S4	C6	96.957
C6	C1	C7	110.564	C6	C1	C8	110.780
C7	C1	C8	109.978	H9	C6	H10	107.043
H11	C7	H13	108.297	H11	C7	H15	107.843
H12	C8	H14	107.541	H12	C8	H16	107.752
H13	C7	H15	107.987	H14	C8	H16	108.305
H17	C2	H18	107.968

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.266
2	C	-0.280
3	H	0.124
4	S	-0.050
5	H	0.087
6	C	-0.392
7	C	-0.268
8	C	-0.283
9	H	0.171
10	H	0.170
11	H	0.118
12	H	0.124
13	H	0.148
14	H	0.126
15	H	0.114
16	H	0.116
17	H	0.119
18	H	0.120

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

	x	y	z	Total
	-1.569	0.574	-0.611	1.779
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.326	2.213	-0.241
y	2.213	-46.469	-0.204
z	-0.241	-0.204	-49.053

Traceless
	x	y	z
x	-4.564	2.213	-0.241
y	2.213	4.220	-0.204
z	-0.241	-0.204	0.344

Polar
3z²-r²	0.688
x²-y²	-5.856
xy	2.213
xz	-0.241
yz	-0.204

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

	x	y	z
x	13.716	0.267	0.305
y	0.267	11.140	-0.045
z	0.305	-0.045	10.605

<r²> (average value of r²) Å²

<r²>	248.003
(<r²>)^1/2	15.748

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H12S (1-Propanethiol, 2,2-dimethyl-)

using model chemistry: PBEPBE/6-311G**

States and conformations

Conformer 1 (C1)

Conformer 2 ()

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