CCCBDB calculation results Page

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

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-589.199766
Energy at 298.15K	-589.212167
Nuclear repulsion energy	313.571037

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3481	3107	4.53
2	A'	3479	3105	3.75
3	A'	3477	3103	0.83
4	A'	3309	2953	1.46
5	A'	3306	2950	3.02
6	A'	3299	2944	6.68
7	A'	2957	2639	27.00
8	A'	1698	1515	4.34
9	A'	1691	1509	4.13
10	A'	1682	1501	0.54
11	A'	1675	1495	2.95
12	A'	1588	1417	1.45
13	A'	1564	1395	1.12
14	A'	1455	1298	3.65
15	A'	1399	1249	21.68
16	A'	1339	1195	27.08
17	A'	1146	1023	0.41
18	A'	1077	961	1.36
19	A'	1017	908	1.66
20	A'	998	891	5.38
21	A'	879	785	0.42
22	A'	749	669	0.17
23	A'	469	419	0.15
24	A'	400	357	0.14
25	A'	319	284	0.13
26	A'	240	214	0.03
27	A'	192	172	1.10
28	A"	3480	3105	0.19
29	A"	3478	3104	4.53
30	A"	3476	3102	0.14
31	A"	3408	3042	8.28
32	A"	3308	2952	4.16
33	A"	1692	1510	2.70
34	A"	1683	1502	0.16
35	A"	1678	1497	0.08
36	A"	1564	1396	1.63
37	A"	1426	1273	10.28
38	A"	1246	1112	2.03
39	A"	1134	1012	0.01
40	A"	1054	940	0.03
41	A"	1024	914	0.93
42	A"	955	852	0.78
43	A"	416	371	0.02
44	A"	330	295	0.01
45	A"	250	223	0.06
46	A"	209	186	0.47
47	A"	148	132	6.38
48	A"	85	76	4.63

Unscaled Zero Point Vibrational Energy (zpe) 38465.6 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 34326.7 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/STO-3G

A	B	C
0.14058	0.05570	0.05537

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.664	0.449	0.000
C2	1.189	1.926	0.000
H3	2.289	1.942	0.000
S4	-1.648	-1.200	0.000
H5	-2.926	-0.730	0.000
C6	-0.910	0.485	0.000
C7	1.189	-0.284	1.281
C8	1.189	-0.284	-1.281
H9	-1.246	1.049	0.890
H10	-1.246	1.049	-0.890
H11	2.289	-0.308	1.285
H12	2.289	-0.308	-1.285
H13	0.816	-1.319	1.313
H14	0.816	-1.319	-1.313
H15	0.849	0.236	2.189
H16	0.849	0.236	-2.189
H17	0.834	2.464	-0.893
H18	0.834	2.464	0.893

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5679	2.2069	2.8401	3.7789	1.5745	1.5664	1.5664	2.1905	2.1905	2.2054	2.2054	2.2078	2.2078	2.2074	2.2074	2.2104	2.2104
C2	1.5679		1.1007	4.2219	4.8980	2.5461	2.5551	2.5551	2.7366	2.7366	2.8026	2.8026	3.5212	3.5212	2.7870	2.7870	1.1008	1.1008
H3	2.2069	1.1007		5.0375	5.8601	3.5154	2.7942	2.7942	3.7531	3.7531	2.5909	2.5909	3.8120	3.8120	3.1272	3.1272	1.7852	1.7852
S4	2.8401	4.2219	5.0375		1.3618	1.8398	3.2447	3.2447	2.4518	2.4518	4.2364	4.2364	2.7946	2.7946	3.6178	3.6178	4.5150	4.5150
H5	3.7789	4.8980	5.8601	1.3618		2.3541	4.3328	4.3328	2.6038	2.6038	5.3876	5.3876	4.0093	4.0093	4.4693	4.4693	5.0139	5.0139
C6	1.5745	2.5461	3.5154	1.8398	2.3541		2.5764	2.5764	1.1055	1.1055	3.5374	3.5374	2.8211	2.8211	2.8192	2.8192	2.7849	2.7849
C7	1.5664	2.5551	2.7942	3.2447	4.3328	2.5764		2.5617	2.8029	3.5236	1.1004	2.7914	1.1005	2.8179	1.1006	3.5253	3.5219	2.7980
C8	1.5664	2.5551	2.7942	3.2447	4.3328	2.5764	2.5617		3.5236	2.8029	2.7914	1.1004	2.8179	1.1005	3.5253	1.1006	2.7980	3.5219
H9	2.1905	2.7366	3.7531	2.4518	2.6038	1.1055	2.8029	3.5236		1.7798	3.8066	4.3661	3.1678	3.8354	2.5952	3.8116	3.0834	2.5157
H10	2.1905	2.7366	3.7531	2.4518	2.6038	1.1055	3.5236	2.8029	1.7798		4.3661	3.8066	3.8354	3.1678	3.8116	2.5952	2.5157	3.0834
H11	2.2054	2.8026	2.5909	4.2364	5.3876	3.5374	1.1004	2.7914	3.8066	4.3661		2.5691	1.7871	3.1532	1.7858	3.7997	3.8134	3.1549
H12	2.2054	2.8026	2.5909	4.2364	5.3876	3.5374	2.7914	1.1004	4.3661	3.8066	2.5691		3.1532	1.7871	3.7997	1.7858	3.1549	3.8134
H13	2.2078	3.5212	3.8120	2.7946	4.0093	2.8211	1.1005	2.8179	3.1678	3.8354	1.7871	3.1532		2.6270	1.7848	3.8325	4.3795	3.8063
H14	2.2078	3.5212	3.8120	2.7946	4.0093	2.8211	2.8179	1.1005	3.8354	3.1678	3.1532	1.7871	2.6270		3.8325	1.7848	3.8063	4.3795
H15	2.2074	2.7870	3.1272	3.6178	4.4693	2.8192	1.1006	3.5253	2.5952	3.8116	1.7858	3.7997	1.7848	3.8325		4.3785	3.8033	2.5778
H16	2.2074	2.7870	3.1272	3.6178	4.4693	2.8192	3.5253	1.1006	3.8116	2.5952	3.7997	1.7858	3.8325	1.7848	4.3785		2.5778	3.8033
H17	2.2104	1.1008	1.7852	4.5150	5.0139	2.7849	3.5219	2.7980	3.0834	2.5157	3.8134	3.1549	4.3795	3.8063	3.8033	2.5778		1.7859
H18	2.2104	1.1008	1.7852	4.5150	5.0139	2.7849	2.7980	3.5219	2.5157	3.0834	3.1549	3.8134	3.8063	4.3795	2.5778	3.8033	1.7859

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	110.350	C1	C2	H17	110.622
C1	C2	H18	110.622	C1	C6	S4	112.339
C1	C6	H9	108.373	C1	C6	H10	108.373
C1	C7	H11	110.355	C1	C7	H13	110.540
C1	C7	H15	110.494	C1	C8	H12	110.355
C1	C8	H14	110.540	C1	C8	H16	110.494
C2	C1	C6	108.238	C2	C1	C7	109.211
C2	C1	C8	109.211	H3	C2	H17	108.372
H3	C2	H18	108.372	S4	C6	H9	110.191
S4	C6	H10	110.191	H5	S4	C6	93.455
C6	C1	C7	110.222	C6	C1	C8	110.222
C7	C1	C8	109.705	H9	C6	H10	107.214
H11	C7	H13	108.574	H11	C7	H15	108.452
H12	C8	H14	108.574	H12	C8	H16	108.452
H13	C7	H15	108.358	H14	C8	H16	108.358
H17	C2	H18	108.427

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.039
2	C	-0.218
3	H	0.071
4	S	0.086
5	H	-0.027
6	C	-0.213
7	C	-0.221
8	C	-0.221
9	H	0.068
10	H	0.068
11	H	0.070
12	H	0.070
13	H	0.075
14	H	0.075
15	H	0.070
16	H	0.070
17	H	0.070
18	H	0.070

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

	x	y	z	Total
	-0.234	0.867	0.000	0.898
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.158	-0.883	0.000
y	-0.883	-44.685	0.000
z	0.000	0.000	-44.013

Traceless
	x	y	z
x	3.191	-0.883	0.000
y	-0.883	-2.099	0.000
z	0.000	0.000	-1.092

Polar
3z²-r²	-2.184
x²-y²	3.527
xy	-0.883
xz	0.000
yz	0.000

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

	x	y	z
x	6.037	0.604	0.000
y	0.604	5.357	0.000
z	0.000	0.000	4.213

<r²> (average value of r²) Å²

<r²>	245.635
(<r²>)^1/2	15.673

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

using model chemistry: B3LYP/STO-3G

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/STO-3G

States and conformations

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