CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A^'

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-595.894036
Energy at 298.15K	-595.906624
Nuclear repulsion energy	312.880449

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 B3LYP/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3019	67.47
2	A'	3128	3007	105.81
3	A'	3119	2999	1.35
4	A'	3077	2958	29.72
5	A'	3040	2922	16.93
6	A'	3028	2911	33.36
7	A'	2496	2399	39.97
8	A'	1538	1479	22.82
9	A'	1528	1469	17.63
10	A'	1510	1452	0.17
11	A'	1493	1435	2.91
12	A'	1453	1397	14.73
13	A'	1425	1370	20.32
14	A'	1326	1275	12.08
15	A'	1293	1243	19.47
16	A'	1236	1188	17.08
17	A'	1056	1016	0.33
18	A'	964	927	1.49
19	A'	940	904	3.53
20	A'	860	827	9.65
21	A'	741	713	7.26
22	A'	675	649	1.66
23	A'	454	437	1.46
24	A'	391	376	0.02
25	A'	310	298	0.94
26	A'	246	237	0.03
27	A'	197	189	2.27
28	A"	3150	3028	42.37
29	A"	3135	3013	6.15
30	A"	3119	2999	44.96
31	A"	3115	2995	3.35
32	A"	3034	2916	44.75
33	A"	1528	1469	11.09
34	A"	1511	1452	0.08
35	A"	1504	1446	0.29
36	A"	1430	1375	24.26
37	A"	1319	1268	5.09
38	A"	1154	1110	3.47
39	A"	1059	1018	0.81
40	A"	979	941	0.00
41	A"	954	917	0.65
42	A"	892	857	3.07
43	A"	416	400	0.32
44	A"	333	320	0.14
45	A"	251	241	0.00
46	A"	189	181	0.38
47	A"	131	126	9.73
48	A"	42	40	18.69

Unscaled Zero Point Vibrational Energy (zpe) 34954.4 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 33601.6 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 B3LYP/SDD

A	B	C
0.14214	0.05494	0.05458

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

Geometric Data calculated at B3LYP/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.810	0.000
C2	-0.941	2.048	0.000
H3	-0.351	2.974	0.000
S4	0.088	-2.071	0.000
H5	-1.000	-2.911	0.000
C6	-0.913	-0.443	0.000
C7	0.888	0.849	1.270
C8	0.888	0.849	-1.270
H9	-1.546	-0.449	0.894
H10	-1.546	-0.449	-0.894
H11	1.483	1.771	1.289
H12	1.483	1.771	-1.289
H13	1.577	-0.003	1.305
H14	1.577	-0.003	-1.305
H15	0.275	0.822	2.181
H16	0.275	0.822	-2.181
H17	-1.585	2.060	-0.890
H18	-1.585	2.060	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		1.5549	2.1921	2.8832	3.8533	1.5507	1.5498	1.5498	2.1849	2.1849	2.1874	2.1874	2.2028	2.2028	2.1984	2.1984	2.2060	2.2060
C2	1.5549		1.0980	4.2464	4.9596	2.4918	2.5288	2.5288	2.7206	2.7206	2.7595	2.7595	3.5002	3.5002	2.7819	2.7819	1.0987	1.0987
H3	2.1921	1.0980		5.0647	5.9208	3.4634	2.7682	2.7682	3.7344	3.7344	2.5439	2.5439	3.7791	3.7791	3.1274	3.1274	1.7755	1.7755
S4	2.8832	4.2464	5.0647		1.3745	1.9112	3.2833	3.2833	2.4698	2.4698	4.2865	4.2865	2.8638	2.8638	3.6282	3.6282	4.5455	4.5455
H5	3.8533	4.9596	5.9208	1.3745		2.4691	4.3945	4.3945	2.6752	2.6752	5.4545	5.4545	4.0995	4.0995	4.5074	4.5074	5.0836	5.0836
C6	1.5507	2.4918	3.4634	1.9112	2.4691		2.5541	2.5541	1.0952	1.0952	3.5081	3.5081	2.8457	2.8457	2.7871	2.7871	2.7405	2.7405
C7	1.5498	2.5288	2.7682	3.2833	4.3945	2.5541		2.5398	2.7832	3.5052	1.0983	2.7844	1.0963	2.7985	1.0987	3.5052	3.4995	2.7798
C8	1.5498	2.5288	2.7682	3.2833	4.3945	2.5541	2.5398		3.5052	2.7832	2.7844	1.0983	2.7985	1.0963	3.5052	1.0987	2.7798	3.4995
H9	2.1849	2.7206	3.7344	2.4698	2.6752	1.0952	2.7832	3.5052		1.7876	3.7763	4.3438	3.1814	3.8454	2.5662	3.7926	3.0786	2.5094
H10	2.1849	2.7206	3.7344	2.4698	2.6752	1.0952	3.5052	2.7832	1.7876		4.3438	3.7763	3.8454	3.1814	3.7926	2.5662	2.5094	3.0786
H11	2.1874	2.7595	2.5439	4.2865	5.4545	3.5081	1.0983	2.7844	3.7763	4.3438		2.5776	1.7764	3.1438	1.7773	3.7952	3.7745	3.1081
H12	2.1874	2.7595	2.5439	4.2865	5.4545	3.5081	2.7844	1.0983	4.3438	3.7763	2.5776		3.1438	1.7764	3.7952	1.7773	3.1081	3.7745
H13	2.2028	3.5002	3.7791	2.8638	4.0995	2.8457	1.0963	2.7985	3.1814	3.8454	1.7764	3.1438		2.6103	1.7733	3.8120	4.3674	3.7987
H14	2.2028	3.5002	3.7791	2.8638	4.0995	2.8457	2.7985	1.0963	3.8454	3.1814	3.1438	1.7764	2.6103		3.8120	1.7733	3.7987	4.3674
H15	2.1984	2.7819	3.1274	3.6282	4.5074	2.7871	1.0987	3.5052	2.5662	3.7926	1.7773	3.7952	1.7733	3.8120		4.3624	3.7977	2.5807
H16	2.1984	2.7819	3.1274	3.6282	4.5074	2.7871	3.5052	1.0987	3.7926	2.5662	3.7952	1.7773	3.8120	1.7733	4.3624		2.5807	3.7977
H17	2.2060	1.0987	1.7755	4.5455	5.0836	2.7405	3.4995	2.7798	3.0786	2.5094	3.7745	3.1081	4.3674	3.7987	3.7977	2.5807		1.7794
H18	2.2060	1.0987	1.7755	4.5455	5.0836	2.7405	2.7798	3.4995	2.5094	3.0786	3.1081	3.7745	3.7987	4.3674	2.5807	3.7977	1.7794

picture of 1-Propanethiol, 2,2-dimethyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	110.248	C1	C2	H17	111.307
C1	C2	H18	111.307	C1	C6	S4	112.362
C1	C6	H9	110.143	C1	C6	H10	110.143
C1	C7	H11	110.222	C1	C7	H13	111.555
C1	C7	H15	111.066	C1	C8	H12	110.222
C1	C8	H14	111.555	C1	C8	H16	111.066
C2	C1	C6	106.712	C2	C1	C7	109.072
C2	C1	C8	109.072	H3	C2	H17	107.847
H3	C2	H18	107.847	S4	C6	H9	107.344
S4	C6	H10	107.344	H5	S4	C6	96.057
C6	C1	C7	110.926	C6	C1	C8	110.926
C7	C1	C8	110.043	H9	C6	H10	109.403
H11	C7	H13	108.084	H11	C7	H15	108.000
H12	C8	H14	108.084	H12	C8	H16	108.000
H13	C7	H15	107.782	H14	C8	H16	107.782
H17	C2	H18	108.147

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	C	0.342
2	C	-0.656
3	H	0.199
4	S	-0.053
5	H	0.081
6	C	-0.671
7	C	-0.643
8	C	-0.643
9	H	0.235
10	H	0.235
11	H	0.189
12	H	0.189
13	H	0.216
14	H	0.216
15	H	0.189
16	H	0.189
17	H	0.193
18	H	0.193

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

	x	y	z	Total
	-1.528	1.097	0.000	1.881
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.990	3.430	0.000
y	3.430	-47.550	0.000
z	0.000	0.000	-48.549

Traceless
	x	y	z
x	2.059	3.430	0.000
y	3.430	-0.280	0.000
z	0.000	0.000	-1.780

Polar
3z²-r²	-3.559
x²-y²	1.560
xy	3.430
xz	0.000
yz	0.000

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

	x	y	z
x	9.677	-0.166	0.000
y	-0.166	12.153	0.000
z	0.000	0.000	8.451

<r²> (average value of r²) Å²

<r²>	250.133
(<r²>)^1/2	15.816

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

using model chemistry: B3LYP/SDD

States and conformations

	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: B3LYP/SDD

States and conformations

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